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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 OSTI2024

Estimating Interplanetary Magnetic Field Conditions at Mercury's Orbit From MESSENGER Magnetosheath Observations Using a Feedforward Neural Network

Abstract Mercury's small magnetosphere is embedded in the dynamic and intense solar wind environment characteristic of the inner heliosphere. Both the magnitude and orientation of the interplanetary magnetic field (IMF) significantly influence the solar wind‐magnetospheric interaction at Mercury, driving phenomena such as magnetic reconnection. The MErcury Surface, Space Environment, Geochemistry and Ranging (MESSENGER) spacecraft provided in‐situ magnetic field measurements of the solar wind, the magnetosheath, and the magnetosphere along each orbit. However, it is a challenge to directly assess the IMF's impact on Mercury's plasma environment due to the temporal separation between observations within the solar wind and the magnetosphere, especially in the absence of an upstream monitor. Here, we present a feedforward neural network (FNN) trained on a subset of magnetosheath observations to estimate the strength and orientation of the IMF upstream of the bow shock. Utilizing magnetosheath magnetic field, cylindrical spatial coordinates, and heliocentric distance measurements, the FNN predicts upstream IMF conditions with an score of 0.70 and mean averaged error of 5.3 nT, thereby greatly decreasing the temporal separation between IMF estimates and magnetospheric measurements throughout the MESSENGER mission. This approach yields IMF estimates for all magnetosheath data measured by MESSENGER, providing a useful tool for future investigations of the IMF impact on Mercury's magnetosphere. This method will be integrable with the dual‐spacecraft BepiColombo magnetosheath measurements, providing useful estimates of upstream IMF conditions particularly during the extended periods in which neither spacecraft sample the solar wind. Our results demonstrate the utility of machine learning techniques on advancing space science research.

Bowers, Charles F.↗
DOE OSTI2025

Geometric Interpretation of the Cluster Location Problem Part I: Theory

We present a new framing of the seismic location problem using principles drawn from differential geometry. Our interpretation relies upon the common assumption that travel times observed across a network are continuous, differentiable functions of source location. In consequence, travel‐time functions constitute a differentiable map between the source region and a Riemannian manifold. The manifold is said to be the image of the source region embedded in a generally high‐dimension travel‐time vector space. A cluster of events in the source region has an image of discrete points on the manifold, that, except in the simplest cases, cannot be viewed directly. However, it is possible to project the image of a cluster into a tangent space of the manifold for direct visualization. The projection operator can be computed directly from the data without a velocity model, but produces a distorted rendering of the cluster geometry. With a model we can predict the distortions and correct them to estimate cluster geometry. We develop these points with the simplest possible example, one for which direct visualization of the manifold is possible, using the example as an introduction to the relevant concepts from differential geometry in a familiar setting. The tangent space, a local linearization of the manifold, plays a key role. We develop a metric to estimate the limits of linearization, that is, to determine when the curvature of the manifold invalidates the linear assumption. We also examine the interplay of model error, inadequate network geometry, and pick error. We then generalize our results from the simple case to the general case of 3D source regions observed by general networks. Although we do suggest a new “project and correct” method for location, we do not develop it into a practical algorithm. In conclusion, our intention rather is to highlight new analytical methods grounded in differential geometry.

East Pacific Ocean Islands↗
DOE OSTI2025

CHEMREASONER: Heuristic Search over a Large Language Model’s Knowledge Space using Quantum-Chemical Feedback

The discovery of new catalysts is essential for the design of new and more efficient chemical processes in order to transition to a sustainable future. We introduce an AI-guided computational screening framework unifying linguistic reasoning with quantum-chemistry based feedback from 3D atomistic representations. Our approach formulates catalyst discovery as an uncertain environment where an agent actively searches for highly effective catalysts via the iterative combination of large language model (LLM)-derived hypotheses and atomistic graph neural network (GNN)-derived feedback. Identified catalysts in intermediate search steps undergo structural evaluation based on spatial orientation, reaction pathways, and stability. Scoring functions based on adsorption energies and barriers steer the exploration in the LLM's knowledge space toward energetically favorable, high-efficiency catalysts. We introduce planning methods that automatically guide the exploration without human input, providing competitive performance against expert-enumerated chemical descriptor-based implementations. By integrating language-guided reasoning with computational chemistry feedback, our work pioneers AI-accelerated, trustworthy catalyst discovery.

artificial intelligence↗
DOE OSTI2025

Structure and Sulfur: Tuning the Viscoelastic and Surface Properties of Natural Keratin Fibers

Natural keratin fibers, such as wool, possess a complex hierarchical structure that governs their mechanical properties and surface energy. However, the extent to which these characteristics are influenced by combined contributions of structural variations (e.g., fiber diameter, intermediate filament (IF) packing) and chemical composition (e.g., disulfide bond density) remains poorly understood. In this study, we investigate wool fibers from five sheep breeds (Merino, Polwarth, Cheviot, Eider, and Devon) to elucidate how these factors influence viscoelasticity and surface interactions. Using a multimodal approach integrating interfacial and bulk characterization methods, including inverse gas chromatography (IGC), atomic force microscopy-infrared spectroscopy (AFM-IR), X-ray photoelectron spectroscopy (XPS), uniaxial tensile testing, and synchrotron small-angle X-ray scattering (SAXS), we show that the nanometer-thick 18-methyleicosanoic acid (18-MEA) layer is consistently present across all wool types and plays a key role in governing hydrophobicity and surface heterogeneity. A controlled isothermal treatment at 200 °C, designed to cleave disulfide bonds, results in a nearly 40% reduction in specific surface area across all fiber types, accompanied by a significant decrease in tensile strength and 80% reduction in elongation at break for Merino and Devon wool, but limited influence on the mechanical properties of Eider fibers. Furthermore, rate-dependent tensile testing within the elastic regime reveals distinct viscoelastic responses among the fiber types, suggesting that the sulfur-rich protein matrix surrounding IFs and its structure contribute actively to stress partitioning. Altogether, when combined with conclusions from SAXS measurements of IF spacing, our work offers compelling insights into the role of the keratin-associated protein (KAP) matrix in shaping wool fiber mechanics. Differences in mechanical behavior among wool types, despite similar IF spacing or sulfur content, highlight the importance of matrix composition and cross-linking density, suggesting that the molecular architecture of the KAP network may be a dominant factor in determining fiber performance.

X-ray scattering↗
DOE OSTI2025

Neural architecture codesign for fast physics applications

We develop a pipeline to streamline neural architecture codesign for physics applications to reduce the need for ML expertise when designing models for novel tasks. Our method employs neural architecture search and network compression in a two-stage approach to discover hardware efficient models. This approach consists of a global search stage that explores a wide range of architectures while considering hardware constraints, followed by a local search stage that fine-tunes and compresses the most promising candidates. We exceed performance on various tasks and show further speedup through model compression techniques such as quantization-aware-training and neural network pruning. We synthesize the optimal models to high level synthesis code for FPGA deployment with the hls4ml library. Additionally, our hierarchical search space provides greater flexibility in optimization, which can easily extend to other tasks and domains. We demonstrate this with two case studies: Bragg peak finding in materials science and jet classification in high energy physics, achieving models with improved accuracy, smaller latencies, or reduced resource utilization relative to the baseline models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

A Probabilistic Reasoner Based on Bayes Risk for Damage Detection in Structural Systems

Structural health monitoring (SHM) systems are used to inform operation of structural systems subject to loads and environments that may affect their integrity. SHM systems rely on continuous monitoring of the structure to determine its health state. These systems are often coupled with a model of the deployed structure to determine the consequences of changes in the system by forecasting the response to future states. These models, which may be thought of as digital twins, need to be updated to reflect the latest state of the structural system. This work makes use of an uncertainty-aware machine learning model that enforces distance preservation of the original input space to determine deviations from the training data input space distributions. This workflow enables domain shift detection to determine whether damage is present in the structure. The uncertainty metrics generated by this network are then used in a Bayes risk framework to design an optimal damage detector given cost and risk considerations. The approach is demonstrated on a computational example with simulated damage.

Najera-Flores, David [ATA Engineering, Inc.]↗
DOE OSTI2026

Reconstructing the Stripping History of the Sagittarius Stream with Neural Networks

The Sagittarius (Sgr) Stream is produced by the ongoing disruption of the Sgr dwarf spheroidal (dSph) galaxy and is thought to contain multiple wraps that were stripped during different pericentric passages. In this study, we introduce a neural-network–based method trained on N-body simulations to infer the stripping time of Sgr Stream stars directly from their phase-space coordinates. We combine spectroscopic data from SEGUE, APOGEE DR17, and LAMOST DR7 low-resolution spectroscopic (LRS) survey with Gaia EDR3 astrometry and distance estimates from the latest StarHorse catalog to identify high-quality Sgr Stream members. Applying our method to these stars, we measure a clear metallicity gradient with stripping time, well described by a linear relation with slope ∼0.3 dex Gyr −1 . We further predict the stripping times of globular clusters previously suggested to originate from the Sgr dSph. M 54, Terzan 7, Terzan 8, and Arp 2 exhibit stripping times consistent with being currently bound to the Sgr remnant. Pal 12, Whiting 1, and NGC 2419 are inferred to have been stripped 0.9 ± 0.1, 1.1 ± 0.2, and 2.1 ± 0.2 Gyr ago, respectively. For NGC 4147 and NGC 5634, whose membership in the Sgr system remains uncertain, our analysis suggests stripping times of 1.1 ± 0.4 and 1.1 ± 0.1 Gyr, respectively, if they are ultimately confirmed as genuine Sgr members. These results demonstrate that data-driven models of dynamical stripping histories offer a promising approach for reconstructing the formation and chemical evolution of the Sgr Stream.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

AUTOIGNITION DELAY TIMES FOR REFORMATE GAS MIXTURES FROM METHANE GAS ENGINES

Methane slip is a prominent issue in natural gas reciprocating engines that are used in transportation and marine applications. The incomplete combustion that results in methane slip can be resolved with the introduction of hydrogen within the combustion mixture to improve methane oxidation and further enable combustion within the engine crevices where methane has previously remained unreacted. Steam methane reforming (SMR) is a common method used to produce hydrogen and can be used to design an onboard device to reduce methane slip from reciprocating engines. The development of this reformer device requires the validation of high-fidelity chemical kinetic models at the low temperatures of the crevice volumes of these engines. In this work, auto-ignition data is obtained using a shock tube at lean (φ—0.714 or λ—1.4) and stoichiometric (φ, λ = 1) equivalence ratios spanning a temperature range of 1042–1234 K at the 80-bar operating pressure of the test engine. Blends of methane, hydrogen, and reformate products from the SMR reaction are shock-heated in synthetic air, with the ignition delay time measured using an OH* chemiluminescence detector at 310 nm and a CH* detector at 430 nm. The experimental results are compared to several state-of-the-art chemical kinetic mechanisms from the literature. In general, most of the mechanisms show very good agreement with experiments at higher temperatures, with simulation results showing little deviation from experiments at lower temperatures. A sensitivity analysis was conducted, and the results reveal that the reaction H2 + CH3O2 = H + CH3O2H has a very significant role in determining low-temperature ignition delay times (IDTs) of SMR mixtures. These findings provide valuable insights into the chemical kinetics governing methane reformate combustion and contribute to the optimization of onboard reformer designs aimed at mitigating methane slip in natural gas-fueled engines.

Fraze, Matthew↗
DOE OSTI2024

Inverse Design of Photonic Surfaces via High throughput Femtosecond Laser Processing and Tandem Neural Networks

Abstract This work demonstrates a method to design photonic surfaces by combining femtosecond laser processing with the inverse design capabilities of tandem neural networks that directly link laser fabrication parameters to their resulting textured substrate optical properties. High throughput fabrication and characterization platforms are developed that generate a dataset comprising 35280 unique microtextured surfaces on stainless steel with corresponding measured spectral emissivities. The trained model utilizes the nonlinear one‐to‐many mapping between spectral emissivity and laser parameters. Consequently, it generates predominantly novel designs, which reproduce the full range of spectral emissivities (average root‐mean‐squared‐error < 2.5%) using only a compact region of laser parameter space 25 times smaller than what is represented in the training data. Finally, the inverse design model is experimentally validated on a thermophotovoltaic emitter design application. By synergizing laser‐matter interactions with neural network capabilities, the approach offers insights into accelerating the discovery of photonic surfaces, advancing energy harvesting technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A State-Space Model for Stability Boundary Analysis of Grid-Following Voltage Source Converters Considering Grid Conditions

With the growing significance of renewable energy resources and energy storage systems, the number of grid-connected inverters has been rising at an increasingly rapid pace. Generally, these inverters are directly integrated with the distribution network by synchronizing with the grid voltage at the point of common coupling. However, the low grid strength and varying R/X ratios, as the common characteristics of most distribution networks or weak grids, can lead to dynamic interactions that comprise stability and limit the power transfer capacity of grid-connected inverters. To ensure stable operation of the inverters, researchers must determine the stability boundary, described as the maximum power transfer capacity of grid-connected inverters under the premise of maintaining system small-signal stability. For this purpose, we propose to formulate a state-space model of the system in the synchronously rotating dq-frame of reference and perform eigenvalue analysis to determine the stability boundary. With a detailed model of the control structure and parameters of the grid-connected inverters, the stability boundary is identified as a surface with respect to different grid strengths and R/X ratios. Case study results of proposed eigenvalue analysis are compared with those of admittance model-based stability analysis as well as time-domain simulation using a switching model in Matlab/Simulink, validating the effectiveness and accuracy of the proposed eigenvalue analysis for stability boundary identification.

grid-connected inverters↗
DOE OSTI2026

Imaging supermoiré relaxation in helical trilayer graphene

In twisted van der Waals materials, local atomic relaxation can alter the underlying electronic structure. Characterizing lattice reconstruction and its susceptibility to strain is essential for understanding emergent electronic states, especially in multilayers in which interference between moiré lattices yields larger supermoiré patterns whose energy is highly sensitive to local stacking. Here, in this study, we image spatial modulations in the electronic character of helical trilayer graphene, which indicate relaxation into a superstructure of large domains with uniform moiré periodicity. We show that the supermoiré domain size is increased by strain and can be altered in the same device while preserving the local properties within each domain. Finally, we observe a higher conductance at the domain boundaries, consistent with predictions that they host counterpropagating edge modes. Our work provides a real-space visualization of moiré-periodic domains, reveals two independently tunable length scales and demonstrates strain engineering as a route towards designing correlated topological networks at the supermoiré scale.

36 MATERIALS SCIENCE↗
DOE OSTI2024

SUNBIRD : a simulation-based model for full-shape density-split clustering

Combining galaxy clustering information from regions of different environmental densities can help break cosmological parameter degeneracies and access non-Gaussian information from the density field that is not readily captured by the standard two-point correlation function (2PCF) analyses. However, modelling these density-dependent statistics down to the non-linear regime has so far remained challenging. We present a simulation-based model that is able to capture the cosmological dependence of the full shape of the density-split clustering (DSC) statistics down to intra-halo scales. Our models are based on neural-network emulators that are trained on high-fidelity mock galaxy catalogues within an extended-ΛCDM framework, incorporating the effects of redshift-space, Alcock–Paczynski distortions, and models of the halo–galaxy connection. Our models reach sub-percent level accuracy down to $1 \, h^{-1}\text{Mpc}$ and are robust against different choices of galaxy–halo connection modelling. When combined with the galaxy 2PCF, DSC can tighten the constraints on ω cdm , σ 8 , and n s by factors of 2.9, 1.9, and 2.1, respectively, compared to a 2PCF-only analysis. DSC additionally puts strong constraints on environment-based assembly bias parameters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Shearless effective barriers to chaotic transport induced by even twin islands in nontwist systems

For several decades now it has been known that systems with shearless invariant tori, nontwist Hamiltonian systems, possess barriers to chaotic transport. These barriers are resilient to breakage under perturbation and therefore regions where they occur are natural places to look for barriers to transport. Here we describe a kind of effective barrier that persists after the shearless torus is broken. Because phenomena are generic, for convenience we study the standard nontwist map (SNM), an area-preserving map that violates the twist condition locally in the phase space. The barrier occurs in nontwist systems when twin even period islands are present, which happens for a broad range of parameter values in the SNM. With a phase space composed of regular and irregular orbits, the movement of chaotic trajectories is hampered by the existence of shearless curves, total barriers, and a network of partial barriers formed by the stable and unstable manifolds of the hyperbolic points. Being a degenerate system, the SNM has twin islands and, consequently, twin hyperbolic points. We show that the structures formed by the manifolds intrinsically depend on period parity of the twin islands. For this even scenario the structure that we call a torus free barrier occurs because the manifolds of different hyperbolic points form an intricate chain atop a dipole configuration and the transport of chaotic trajectories through the chain becomes a rare event. This structure impacts the emergence of transport, the escape basin for chaotic trajectories, the transport mechanism, and the chaotic saddle. The case of odd periodic orbits is different: we find for this case the emergence of transport immediately after the breakup of the last invariant curve, and this leads to a scenario of higher transport, with intricate escape basin boundary and a chaotic saddle with nonuniformly distributed points.

classical mechanics↗
DOE OSTI2026

Integrative Modeling and Analysis of Fungal Central Carbon Metabolism

Over a thousand fungal genomes have been sequenced, yet manually curated genome-scale metabolic models (GEMs) are available for only a limited number of species. Moreover, these models have often been developed independently, leading to inconsistencies in namespaces, compartment definitions, and pathway representations that hinder comparative analysis, the systematic reuse of prior curation efforts, and the integration of consolidated metabolic knowledge. Here, we present the Consolidated Fungal Core Metabolism Model (CFCMM), constructed by integrating thirteen published fungal models spanning Ascomycota, Mucoromycota, and both Crabtree-positive and Crabtree-negative yeasts. We harmonized metabolites and reactions into a non-redundant shared ModelSEED ontological space, standardized compartmentalization, and refined gene–protein–reaction (GPR) rules. Using pathway-level visualization and systematic gap detection, we further improved the integrated network through literature-guided curation to correct stoichiometry, stereospecificity, and pathway architecture. Orthologous protein family reconstruction and functional annotation workflows were used to validate and inform GPR associations, with particular emphasis on ambiguous enzyme superfamilies and membrane-associated components. Using the resulting CFCMM, we built high-quality central carbon core models for each fungus and performed flux balance analysis to quantify ATP-yield variation under aerobic and anaerobic conditions, explicitly evaluating scenarios driven by differences in electron transport chain (ETC) composition. Simulations reproduced the expected fermentative yield of approximately 2 mmol ATP per mmol glucose under anaerobic conditions and separated the thirteen fungi into two bioenergetic groups under aerobic respiration based on Complex I status, with predicted yields of approximately 30 versus 22 mmol ATP per mmol glucose. Forcing flux through the alternative oxidase bypass further reduced ATP yields to approximately 12 and 4 mmol ATP per mmol glucose in Complex I-containing and Complex I-lacking fungi, respectively. Collectively, this work provides a manually curated, ModelSEED-consistent, and extensible fungal core metabolic template, deployed in DOE KBase as a resource for automated reconstruction of central carbon core models from any sequenced fungal genome. In addition, the CFCMM provides modular components for developing GEMs with more accurate energy predictions and enables robust comparative analyses of fungal bioenergetics and core metabolic diversity

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Convolutional Non-Homogeneous Poisson Process and its Application to Wildfire Ignition Risk Quantification for Power Delivery Networks

To quantify wildfire ignition risks on power delivery networks, the current practice predominantly relies on the empirically calculated fire danger indices, which may not well capture the effects of dynamically changing environmental factors. This article proposes a spatio-temporal point process model, known as the Convolutional Non-homogeneous Poisson Process (cNHPP), and applies the model to quantify wildfire ignition risks for power delivery networks. The proposed model captures both the current (i.e., instantaneous) and cumulative (i.e., historical) effects of key environmental processes (i.e., covariates) on wildfire risks, as well as the spatio-temporal dependency among different segments of the power delivery network. The computation and interpretation of the intensity function are thoroughly investigated. We apply the proposed approach to estimate wildfire ignition risks on major transmission lines in California, using historical fire data, meteorological and vegetation data obtained from the National Oceanic and Atmospheric Administration and National Aeronautics and Space Administration. Here, a comprehensive comparison study is performed to show the applicability and predictive capability of the proposed approach.

Non-homogeneous Poisson Process↗
DOE OSTI2026

4th TDAMM Workshop White Paper

Time-Domain and Multi-Messenger Astrophysics (TDAMM) is entering a fundamentally new phase characterized by an unprecedented increase in the rate and diversity of astrophysical transient detections. The community is transitioning from a discovery-limited to a follow-up-limited era, driven by major investments across electromagnetic, gravitational-wave, and neutrino observatories. Upcoming facilities such as the Vera C. Rubin Observatory, the Nancy Grace Roman Space Telescope, and wide-field survey instruments will produce a deluge of time-domain alerts, reaching millions of events per night. Simultaneously, upgrades to the gravitational-wave network (LVK O5 and beyond) and neutrino observatories (IceCube Gen2) will significantly increase the detection rates of non-electromagnetic messengers. New high-energy missions and expansions of the InterPlanetary Network (IPN) will further enhance discovery capabilities across the gamma-ray and X-ray regimes. This convergence of capabilities represents a transformative opportunity: for the first time, the community will routinely detect rare and high-impact events across multiple messengers. However, the scientific return from these discoveries will depend critically on the ability to rapidly identify, prioritize, and coordinate follow-up observations across a heterogeneous and globally distributed set of facilities.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Semi-supervised permutation invariant particle-level anomaly detection

The development of analysis methods to distinguish potential beyond the Standard Model phenomena in a model-agnostic way can significantly enhance the discovery reach in collider experiments. However, the typical machine learning (ML) algorithms employed for this task require fixed length and ordered inputs that break the natural permutation invariance in collision events. To address this, a semi-supervised anomaly detection tool is presented that takes a variable number of particle-level inputs and leverages a signal model to encode this information into a permutation invariant, event-level representation via supervised training with a Particle Flow Network (PFN). Data events are then encoded into this representation and given as input to an autoencoder for unsupervised ANomaly deTEction on particLe flOw latent sPacE (ANTELOPE), classifying anomalous events based on a low-level and permutation invariant input modeling. Performance of the ANTELOPE architecture is evaluated on simulated samples of hadronic processes in a high energy collider experiment, showing good capability to distinguish disparate models of new physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗