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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

ORCHID: Orchestrated Retrieval-Augmented Classification of High-Risk Property with Intelligent Decision-Making

High-Risk Property (HRP) classification is critical at U.S. Department of Energy (DOE) sites, where inventories include sensitive and often dual-use equipment. Compliance must track evolving rules designated by various export control policies to make transparent and auditable decisions. Traditional expert-only workflows are time-consuming, backlog-prone, and struggle to keep pace with shifting regulatory boundaries. We propose ORCHID, a modular agentic framework for HRP classification that pairs retrieval-augmented generation (RAG) with human oversight to produce policy based outputs that can be audited. Small cooperating agents—retrieval, description refiner, classifier, validator, and feedback logger—coordinate via agent-to-agent messaging and invoke tools through the Model Context Protocol (MCP) for model-agnostic on-premise operation. The interface follows an "Item to Evidence to Decision" loop with step-by-step reasoning, on-policy citations, and append-only audit bundles (run-cards, prompts, evidence). In preliminary tests on real HRP cases, ORCHID improves accuracy and traceability over a non-agentic baseline while deferring uncertain items to Subject Matter Experts (SMEs). The demonstration shows single item submission, grounded citations, SME feedback capture, and exportable audit artifacts—illustrating a practical path to trustworthy LLM assistance in sensitive DOE compliance workflows.

Das, Sanjay [ORNL] (ORCID:0009000542591915)↗
DOE OSTI2020

Metallic Fuel Benchmark Simulations Based on the X430 Experiments

To gauge the accuracy of current BISON metallic fuel performance models and identify models that require further development, Oak Ridge National Laboratory has developed benchmark problems based on two pins of the X430 experiment. These benchmarks recreate the experimental conditions of the X430 series of experiments with as much accuracy as possible given the available data. The benchmarks were implemented in the BISON nuclear fuel performance code and the simulation results were compared with the experimental results to quantify the simulation accuracy. Findings in this work were consistent with previous benchmark problems. The temperature profiles, burnup, and fission gas behavior were all as accurate as can reasonably be expected. The cladding radial growth was accurate enough to not affect the results of other measurements. The fuel axial growth was accurate for U-Zr fuel but not for U-Pu-Zr fuel, which appears to be caused by a lack of U-Pu-Zr data. Swelling correlations have not been developed for U-Pu-Zr fuel because there were not enough data on this fuel type, so BISON used the U-Zr correlations. Finally, recommendations were made for near-term BISON development.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Improved Fuel Particle and Compact Matrix Fission Product Release Prediction with Improved Mass Transfer Model

This study was motivated by the need to incorporate more physics-based mass transfer models in BISON in order to improve fuel particle and compact matrix fission product release prediction. This document details the integration of new modeling capabilities in BISON, including (1) development of sorption mass transfer models; improvement of thermal contact model by adding neon to the gas gap inventory, (3) implementation of PCEA and IG-110 graphite thermal models, (4) validation using Advanced Gas Reactor (AGR)-3/4 compact and capsule rings data. These new capabilities have been shown to enforce the desired physics with satisfactory accuracy. BISON’s predictions of fission product release of AGR-3/4 compacts compare favorably with PARFUME and the concentration profiles across capsule rings show reasonable trend to the experiment measurement.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1978

Costing the satellite power system

The paper presents a methodology for satellite power system costing, places approximate limits on the accuracy possible in cost estimates made at this time, and outlines the use of probabilistic cost information in support of the decision-making process. Reasons for using probabilistic costing or risk analysis procedures instead of standard deterministic costing procedures are considered. Components of cost, costing estimating relationships, grass roots costing, and risk analysis are discussed. Risk analysis using a Monte Carlo simulation model is used to estimate future costs.

Hazelrigg, G. A., Jr.↗
NASA NTRS1999

The Structure and Evolution of LOCBURST: The BATSE Burst Location Algorithm

The gamma-ray burst (GRB) location algorithm used to produce the BATSE GRB locations is described. The general flow of control of the current location algorithm is presented, and the significant properties of the various physical inputs required are identified. The development of the burst location algorithm during the releases of the BATSE IB, 2B, and 3B GRB catalogs is presented so that the reasons for the differences in the positions and error estimates between the catalogs can be understood. In particular, differences between the 2B and 3B locations are discussed for events that have moved significantly and the reasons for the changes explained. The locations of bursts located independently by the interplanetary network (IPN) are used to illustrate the effect on burst location accuracy of various components of the algorithm. IPN data and locations from other gamma-ray instruments are used to calculate estimates of the systematic errors on BATSE burst locations.

Pendleton, Geoffrey N.↗
NASA NTRS2004

Nonlinear filtering and limiting in high order methods for ideal and non-ideal MHD

The various filtering mechanisms and base scheme options of the newly developed adaptive numerical dissipation control in spatially high order filter schemes for the ideal and non-ideal magnetohydrodynamics (MHD) equations are investigated. These filter schemes are applicable to complex unsteady MHD high-speed shock/shear/turbulence problems. They also provide a natural and efficient way for the minimization of Div(B) numerical error. The type of spatial base scheme to be used in conjunction with our filter idea is very general. For example, spectral, compact and non-compact spatially central finite difference schemes are possible candidates. The adaptive numerical dissipation mechanism consists of automatic detection of different flow features as distinct sensors to signal the appropriate type and amount of numerical dissipation/filter where needed and to leave the rest of the region free from numerical dissipation contamination. The numerical dissipation considered consists of high order linear dissipation for the suppression of high frequency oscillation and the nonlinear dissipative portion of high-resolution shock-capturing methods for discontinuity capturing. The applicable nonlinear dissipative portion of high-resolution shock-capturing methods is also very general. The objective of this paper is to investigate the performance of using compact and non-compact central base schemes in conjunction with three commonly used types of nonlinear numerical dissipation for both the ideal and non-ideal MHD. This extended abstract shows the performance of three nonlinear filters in conjunction with a sixth-order non-compact spatial central base scheme. In the final paper, the high order compact spatial central base scheme will be illustrated and compared with the non-compact base scheme. The reason for the investigation of the high order compact spatial central base scheme over the non-compact base scheme is to evaluate if additional accuracy can be gained in regions of fine scale turbulence that are away from shocks/shears.

Yee,H. C.↗
NASA NTRS2008

Use of High-Resolution WRF Simulations to Forecast Lightning Threat

Recent observational studies have confirmed the existence of a robust statistical relationship between lightning flash rates and the amount of large precipitating ice hydrometeors aloft in storms. This relationship is exploited, in conjunction with the capabilities of cloud-resolving forecast models such as WRF, to forecast explicitly the threat of lightning from convective storms using selected output fields from the model forecasts. The simulated vertical flux of graupel at -15C and the shape of the simulated reflectivity profile are tested in this study as proxies for charge separation processes and their associated lightning risk. Our lightning forecast method differs from others in that it is entirely based on high-resolution simulation output, without reliance on any climatological data. short [6-8 h) simulations are conducted for a number of case studies for which three-dmmensional lightning validation data from the North Alabama Lightning Mapping Array are available. Experiments indicate that initialization of the WRF model on a 2 km grid using Eta boundary conditions, Doppler radar radial velocity fields, and METAR and ACARS data y&eld satisfactory simulations. __nalyses of the lightning threat fields suggests that both the graupel flux and reflectivity profile approaches, when properly calibrated, can yield reasonable lightning threat forecasts, although an ensemble approach is probably desirable in order to reduce the tendency for misplacement of modeled storms to hurt the accuracy of the forecasts. Our lightning threat forecasts are also compared to other more traditional means of forecasting thunderstorms, such as those based on inspection of the convective available potential energy field.

McCaul, E. W., Jr.↗
DOE OSTI2022

On the Rapid Calculation of Binding Affinities for Antigen and Antibody Design and Affinity Maturation Simulations

The accurate and efficient calculation of protein-protein binding affinities is an essential component in antibody and antigen design and optimization, and in computer modeling of antibody affinity maturation. Such calculations remain challenging despite advances in computer hardware and algorithms, primarily because proteins are flexible molecules, and thus, require explicit or implicit incorporation of multiple conformational states into the computational procedure. The astronomical size of the amino acid sequence space further compounds the challenge by requiring predictions to be computed within a short time so that many sequence variants can be tested. In this study, we compare three classes of methods for antibody/antigen (Ab/Ag) binding affinity calculations: (i) a method that relies on the physical separation of the Ab/Ag complex in equilibrium molecular dynamics (MD) simulations, (ii) a collection of 18 scoring functions that act on an ensemble of structures created using homology modeling software, and (iii) methods based on the molecular mechanics-generalized Born surface area (MM-GBSA) energy decomposition, in which the individual contributions of the energy terms are scaled to optimize agreement with the experiment. When applied to a set of 49 antibody mutations in two Ab/HIV gp120 complexes, all of the methods are found to have modest accuracy, with the highest Pearson correlations reaching about 0.6. In particular, the most computationally intensive method, i.e., MD simulation, did not outperform several scoring functions. The optimized energy decomposition methods provided marginally higher accuracy, but at the expense of requiring experimental data for parametrization. Within each method class, we examined the effect of the number of independent computational replicates, i.e., modeled structures or reinitialized MD simulations, on the prediction accuracy. We suggest using about ten modeled structures for scoring methods, and about five simulation replicates for MD simulations as a rule of thumb for obtaining reasonable convergence. We anticipate that our study will be a useful resource for practitioners working to incorporate binding affinity calculations within their protein design and optimization process.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1972

Absolute ultraviolet stellar fluxes

A study, made to calibrate the ultraviolet spectra of stars to within an absolute accuracy of 10%, is summarized. Data were taken by a 13 inch UVR telescope onboard several rocket flights. Calibrated and existing ground based data are in reasonable agreement. Calibrated results are presented in graphical form.

Evans, D. C.↗
NASA NTRS2003

Properties of Backscattered Ultraviolet Reflectances in Cloudy Atmosphere

We use a Plane-Parallel Cloud (PPC) model to illustrate how Mie scattering from cloud particles interacts with Rayleigh scattering in the atmosphere and produces a complex wavelength dependence in the top-of-the-atmosphere (TOA) reflectances measured by satellite instruments that operate in the ultraviolet (UV) part of the spectrum. Comparisons of the PPC model-derived spectral dependence of reflectances with the Total Ozone Mapping Spectrometer (TOMS) measurements show surprisingly good agreement over a wide range of observational conditions. The PPC model results also are compared with the results of two other cloud models: Lambert Equivalent Reflectivity (LER) and Modified Lambert Equivalent Reflectivity (MLER) that have been used to analyze satellite data in the UV. These models assume that clouds are opaque Lambertian reflectors rather than Mie scattering particles. Although one of these models (MLER) agrees reasonably well with the data, the results from this model appear somewhat unphysical and may not be suitable for interpreting satellite data if one desires high accuracy. We also use the PPC model to illustrate how clouds can perturb tropospheric O3 absorption in complex ways that cannot be explained by models that treat them as reflecting surfaces rather than as volume scatterers.

Ahmad, Z.↗
DOE OSTI2021

Introducing the GeoRePORT Resource Size Tool: Reporting on Geothermal Resource Size Estimations Using the Geothermal Resource Portfolio Optimization and Reporting Technique (GeoRePORT): Preprint

The Geothermal Resource Portfolio Optimization and Reporting Technique (GeoRePORT) was developed with funding from the U.S. Department of Energy Geothermal Technologies Office to assist in identifying and pursuing long-term investment strategies through the development of a resource reporting protocol. The assessment protocols used in GeoRePORT allow for comparison of project attributes across locations and geological settings to understand the feasibility of geothermal development. This work introduces the Resource Size Tool, a new feature within the GeoRePORT package that compiles two independent methods for estimating geothermal resource size in terms of energy capacity in MW. Energy production potential for twenty-three case studies was estimated with the Resource Size Tool in order to 1) generate a reasonable range of resource size estimates for a particular geothermal field; 2) illustrate the advantages and limitations of each methodology (such as data input requirements, estimate accuracy and precision, and the appropriate circumstances of use); and 3) test the ability of the resource size tool to provide useful and accurate information for geothermal stakeholders. The tool employs two methods widely used in the geothermal industry: (1) USGS Volumetric and (2) Power Density. Results from our case studies show general overlap between these two methods in terms of resource size estimates; however, they also reveal key differences between the two approaches that should be considered when using such estimates to drive development. First, the two methods rely on different input parameters and therefore one method may be more appropriate and/or accurate for a given project than the other. Second, the Power Density method was found to generate wider ranges of resource size predictions, more consistently aligning with actual power production of the field but with larger scales of error; whereas the USGS Volumetric method predicts narrower ranges but tends to overestimate when compared to current MW production. Future work will refine variables used in the methods with input data from other sections of GeoRePORT and modify uncertainty levels based on the particular datasets used for a given project.

geological↗
DOE OSTI2021

Validation of the EDGES Low-band Antenna Beam Model

The response of the antenna is a source of uncertainty in measurements with the Experiment to Detect the Global Epoch of Reionization Signature (EDGES). We aim to validate the electromagnetic beam model of the low-band (50–100 MHz) dipole antenna with comparisons between models and against data. We find that simulations of a simplified model of the antenna over an infinite perfectly conducting ground plane are, with one exception, robust to changes in the numerical electromagnetic solver code or algorithm. For simulations of the antenna with the actual finite ground plane and realistic soil properties, we find that two out of three numerical solvers agree well. Applying our analysis pipeline to a simulated drift-scan observation from an early EDGES low-band instrument that had a 10 m × 10 m ground plane, we find residual levels after fitting and removing a five-term foreground model from the simulated data binned in local sidereal time (LST) average about 250 mK with ±40 mK variation between numerical solvers. A similar analysis of the primary 30 m × 30 m sawtooth ground plane reduced the LST-averaged residuals to about 90 mK with ±10 mK between the two viable solvers. More broadly we show that larger ground planes generally perform better than smaller ground planes. Simulated data have a power that is within 4% of real observations, a limitation of net accuracy of the sky and beam models. We observe that residual spectral structures after foreground model fits match qualitatively between simulated data and observations, suggesting that the frequency dependence of the beam is reasonably represented by the models. We find that a soil conductivity of 0.02 S m{sup -1} and relative permittivity of 3.5 yield good agreement between simulated spectra and observations. This is consistent with the soil properties reported by Sutinjo et al. for the Murchison Radio-astronomy Observatory, where EDGES is located.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Computation of the Thermal Expansion Coefficient of Graphene with Gaussian Approximation Potentials

Direct experimental measurement of thermal expansion coefficient without substrate effects is a challenging task for two-dimensional (2D) materials, and its accurate estimation with large-scale ab initio molecular dynamics is computationally very expensive. Machine learning-based interatomic potentials trained with ab initio data have been successfully used in molecular dynamics simulations to decrease the computational cost without compromising the accuracy. In this work, we investigated using Gaussian approximation potentials to reproduce the density functional theory-level accuracy for graphene within both lattice dynamical and molecular dynamical methods, and to extend their applicability to larger length and time scales. Two such potentials are considered, GAP17 and GAP20. GAP17, which was trained with pristine graphene structures, is found to give closer results to density functional theory calculations at different scales. Further vibrational and structural analyses verify that the same conclusions can be deduced with density functional theory level in terms of the reasoning of the thermal expansion behavior, and the negative thermal expansion behavior is associated with long-range out-of-plane phonon vibrations. Thus, it is argued that the enabled larger system sizes by machine learning potentials may even enhance the accuracy compared to small-size-limited ab initio molecular dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Quantum-Chemically Informed Machine Learning: Prediction of Energies of Organic Molecules with 10 to 14 Non-hydrogen Atoms

High-fidelity quantum-chemical calculations can provide accurate predictions of molecular energies, but their high computational costs limit their utility, especially for larger molecules. We have shown in previous work that machine learning models trained on high-level quantum-chemical calculations (G4MP2) for organic molecules with one to nine non-hydrogen atoms can provide accurate predictions for other molecules of comparable size at much lower costs. Here we demonstrate that such models can also be used to effectively predict energies of molecules larger than those in the training set. To implement this strategy, we first established a set of 191 molecules with 10–14 non-hydrogen atoms having reliable experimental enthalpies of formation. We then assessed the accuracy of computed G4MP2 enthalpies of formation for these 191 molecules. The error in the G4MP2 results was somewhat larger than that for smaller molecules, and the reason for this increase is discussed. Two density functional methods, B3LYP and ωB97X-D, were also used on this set of molecules, with ωB97X-D found to perform better than B3LYP at predicting energies. The G4MP2 energies for the 191 molecules were then predicted using these two functionals with two machine learning methods, the FCHL-Δ and SchNet-Δ models, with the learning done on calculated energies of the one to nine non-hydrogen atom molecules. The better-performing model, FCHL-Δ, gave atomization energies of the 191 organic molecules with 10–14 non-hydrogen atoms within 0.4 kcal/mol of their G4MP2 energies. Thus, this work demonstrates that quantum-chemically informed machine learning can be used to successfully predict the energies of large organic molecules whose size is beyond that in the training set.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Small-𝑥 gluon GPD constrained from deeply virtual 𝐽/𝜓 production and gluon PDF through universal-moment parametrization

We phenomenologically constrain the small-𝑥 and small-𝜉 gluon generalized parton distributions (GPDs) with the deeply virtual 𝐽/𝜓 production (DV⁢𝐽/𝜓⁢P) in the framework of GPDs through universal moment parameterization (GUMP). We use a hybrid cross-section formula combining collinear factorization to the next-to-leading order (NLO) accuracy of the strong coupling 𝛼 𝑠 , with corrections from nonrelativistic QCD to account for the power corrections due to the heavy 𝐽/𝜓 mass. We reach reasonable fit to the measured differential cross sections of DV⁢𝐽/𝜓⁢P by H1 at the Hadron-Electron Ring Accelerator as well as forward gluon parton distribution functions (PDFs) from JAM22 global analysis. We find that both NLO and nonrelativistic corrections are significant for heavy vector meson productions. Of course, the gluon GPD we obtain still contains considerable freedom in need of inputs from other constraints, particularly in the distribution-amplitude-like region.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1978

Analysis of heat transfer in a simulated wing-elevon cove in hypersonic flow

A simplified analytical model of leakage into a wing-elevon cove under high speed external flow conditions is presented. The model accounts for convection from the high temperature gas stream leaking into the cove, radiation exchanges between walls and with the environment, and axial conduction within the channel walls. Comparisons are made of predicted and measured wall temperatures of an experimental wing-elevon-cove model that was tested in a hypersonic wind tunnel. Analytically determined Nusselt numbers for laminar flow entrance conditions are compared with those calculated from experimentally measured gas temperatures, wall temperatures and wall heating rates. Although reasonable agreement appears to be indicated, testing times much larger than those of the present test program (5 seconds) would be desirable in evaluating the reliability and accuracy of the simplified model.

Keshock, E. G.↗
NASA NTRS1980

A proposed method for wind velocity measurement from space

An investigation was made of the feasibility of making wind velocity measurements from space by monitoring the apparent change in the refractive index of the atmosphere induced by motion of the air. The physical principle is the same as that resulting in the phase changes measured in the Fizeau experiment. It is proposed that this phase change could be measured using a three cornered arrangement of satellite borne source and reflectors, around which two laser beams propagate in opposite directions. It is shown that even though the velocity of the satellites is much larger than the wind velocity, factors such as change in satellite position and Doppler shifts can be taken into account in a reasonable manner and the Fizeau phase measured. This phase measurement yields an average wind velocity along the ray path through the atmosphere. The method requires neither high accuracy for satellite position or velocity, nor precise knowledge of the refractive index or its gradient in the atmosphere. However, the method intrinsically yields wind velocity integrated along the ray path; hence to obtain higher spatial resolution, inversion techniques are required.

Censor, D.↗