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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 OSTI2025

A comparison of probabilistic generative frameworks for molecular simulations

Generative artificial intelligence is now a widely used tool in molecular science. Despite the popularity of probabilistic generative models, numerical experiments benchmarking their performance on molecular data are lacking. Here, in this work, we introduce and explain several classes of generative models, broadly sorted into two categories: flow-based models and diffusion models. We select three representative models: neural spline flows, conditional flow matching, and denoising diffusion probabilistic models, and examine their accuracy, computational cost, and generation speed across datasets with tunable dimensionality, complexity, and modal asymmetry. Our findings are varied, with no one framework being the best for all purposes. In a nutshell, (i) neural spline flows do best at capturing mode asymmetry present in low-dimensional data, (ii) conditional flow matching outperforms other models for high-dimensional data with low complexity, and (iii) denoising diffusion probabilistic models appear the best for low-dimensional data with high complexity. Our datasets include a Gaussian mixture model and the dihedral torsion angle distribution of the Aib9 peptide, generated via a molecular dynamics simulation. We hope our taxonomy of probabilistic generative frameworks and numerical results may guide model selection for a wide range of molecular tasks.

Artificial intelligence↗
NASA NTRS1983

Transonic pressure distributions on a rectangular supercritical wing oscillating in pitch

Steady and unsteady aerodynamic data were measured on a rectangular wing with a 12 percent thick supercritical airfoil mounted in the NASA Langley Transonic Dynamics Tunnel. The wing was oscillated in pitch to generate the unsteady aerodynamic data. The purpose of the wind-tunnel test was to measure data for use in the development and assessment of transonic analytical codes. The effects on the wing pressure distributions of Mach number, mean angle of attack, and oscillation frequency and amplitude were measured. Results from the newly-developed XTRAN3S program (a non-linear transonic small disturbance code) and from the RHOIV program (a linear lifting surface kernel function code) were compared to measured data for a Mach number of 0.7 and for oscillation frequencies ranging from 0 to 20 Hz. The XTRAN3S steady and unsteady results agreed fairly well with the measured data. The RHOIV unsteady-result agreement was fair but, of course, did not predict shock effects.

Ricketts, R. H.↗
NASA NTRS1983

Transonic pressure distributions on a rectangular supercritical wing oscillating in pitch

Steady and unsteady aerodynamic data were measured on a rectangular wing with a 12 percent thick supercritical airfoil mounted in the NASA Langley Transonic Dynamics Tunnel. The wing was oscillated in pitch to generate the unsteady aerodynamic data. The purpose of the wind-tunnel test was to measure data for use in the development and assessment of transonic analytical codes. The effects on the wing pressure distributions of Mach number, mean angle of attack, and oscillation frequency and amplitude were measured. Results from the newly-developed XTRAN3S program (a nonlinear transonic small disturbance code) and from the RHOIV program (a linear lifting surface kernel function code) were compared to measured data for a Mach number of 0.7 and for oscillation frequencies ranging from 0 to 20 Hz. The XTRAN3S steady and unsteady results agreed fairly well with the measured results. The RHOIV unsteady-result agreement was fair but, of course, did not predict shock effects.

Ricketts, R. H.↗
NASA NTRS1979

Monte Carlo simulation of single accident airport risk profile

A computer simulation model was developed for estimating the potential economic impacts of a carbon fiber release upon facilities within an 80 kilometer radius of a major airport. The model simulated the possible range of release conditions and the resulting dispersion of the carbon fibers. Each iteration of the model generated a specific release scenario, which would cause a specific amount of dollar loss to the surrounding community. By repeated iterations, a risk profile was generated, showing the probability distribution of losses from one accident. Using accident probability estimates, the risks profile for annual losses was derived. The mechanics are described of the simulation model, the required input data, and the risk profiles generated for the 26 large hub airports.

Source record↗
NASA NTRS2019

Past and Future Operations Concepts of NASA's Earth Science Data and Information System

NASA committed to support the collection and distribution of Earth science data to study global change in the 1990's. A series of Earth science remote sensing satellites, the Earth Observing System (EOS), was to be the centerpiece. The concept for the science data system, the EOS Data and Information System (EOSDIS), created new challenges in the data processing of multiple satellite instrument observations for climate research and in the distribution of global-coverage remote sensor products to a large and growing science research community. EOSDIS was conceived to facilitate easy access to EOS science data for a wide heterogeneous national and international community of users. EOSDIS was to provide a spectrum of services designed for research scientists working on NASA focus areas but open to the general public and international science community. EOSDIS would give researchers tools and assistance in searching, selecting and acquiring data, allowing them to focus on Earth science climate research rather than complex product generation. Goals were to promote exchange of data and research results and expedite development of new geophysical algorithms. The system architecture had to accommodate a diversity of data types, data acquisition and product generation operations, data access requirements and different centers of science discipline expertise. Steps were taken early to make EOSDIS flexible by distributing responsibility for basic services. Many of the system operations concept decisions made in the 90s continued to this day. Once implemented, concepts such as the EOSDIS data model played a critical role developing effective data services, now a hallmark of EOSDIS. In other cases, EOSDIS architecture has evolved to enable more efficient operations, taking advantage of new technology and thereby shifting more resources on data services and less on operating and maintaining infrastructure. In looking to the future, EOSDIS may be able to take advantage of commercial compute environments for infrastructure and further enable large scale climate research. In this presentation, we will discuss key EOSDIS operations concepts from the 1990's, how they were implemented and evolved in the architecture, and look at concepts and architectural challenges for EOSDIS operations utilizing commercial cloud services.

Moses, John F.↗
DOE OSTI2024

Controlling radioisotope proportions when randomly sampling from Dirichlet distributions in PyRIID

As machine learning models for radioisotope quantification become more powerful, likewise the need for high-quality synthetic training data grows as well. For problem spaces that involve estimating the relative isotopic proportions of various sources in gamma spectra it is necessary to generate training data that accurately represents the variance of proportions encountered. In this report, we aim to provide guidance on how to target a desired variance of proportions which are randomly when using the PyRIID Seed Mixer, which samples from a Dirichlet distribution. We provide a method for properly parameterizing the Dirichlet distribution in order to maintain a constant variance across an arbitrary number of dimensions, where each dimension represents a distinct source template being mixed. We demonstrate that our method successfully parameterizes the Dirichlet distribution to target a specific variance of proportions, provided that several conditions are met. This allows us to follow a principled technique for controlling how random mixture proportions are generated which are then used downstream in the synthesis process to produce the final, noisy gamma spectra.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

FY 2025 End of Year Report: Seismic Monitoring of Underground Vibration Sources using Distributed Acoustic Sensing (DAS) and Seismometers

This end-of-year report summarizes progress on using seismic monitoring to detect, associate, and locate anomalous vibration signals that may indicate potential containment breaches. The work focused on four key tasks: 1. Developing a database of continuous waveforms and ground-truth event data from multiple sensing modalities. 2. Refining and implementing detection and association algorithms to generate a catalog of anomalous underground activities. 3. Testing and improving distributed acoustic sensing amplitude-based geolocation methods to build an event location catalog. 4. Testing and refining seismic array polarization-based geolocation methods to build an event location catalog. This report provides a brief recap of results from the FY25 midyear report (Tasks 1 and 2) and presents new findings from geolocation methods (Tasks 3 and 4).

58 GEOSCIENCES↗
DOE OSTI2021

Dynamic Building Load Control to Facilitate High Penetration of Solar Photovoltaic Generation (Final Technical Report)

Solar photovoltaic (PV) resources are the most common form of distributed generation in residential and commercial customer premises within electric distribution networks. A higher penetration of PV generation in distribution circuits will impose challenges on maintaining service voltages within the range of industry standards, power quality, and power flow. Buildings consume 74% of the electricity produced in the United States, and a significant portion of the building load is dispatchable, making them responsive to electrical grid needs. Oak Ridge National Laboratory—in collaboration with Southern Company; the University of Tennessee, Knoxville; and the Georgia Institute of Technology—is examining the PV integration issues in distribution-level electrical grids and developing integrated demand-side control and communication systems to enable responsive loads. The proposed responsive loads mechanism performs renewable generation following to increase the penetration of solar PV within each feeder. The specific objectives of this project are to (1) examine distribution-level PV integration scenarios to understand requirements, (2) undertake an end-to-end simulation-based design of a distributed control strategy of loads geographically near the PV generation asset to minimize the effect on the distribution feeder, (3) deploy and demonstrate the control technology developed in partnership with utilities, and (4) perform a scalability analysis at the utility scale. This 3-year integrated project aims to develop, demonstrate, and validate demand-side control technology to enable increased the penetration of renewables while mitigating challenges that arise due to their intermittency. Activities in Budget Period (BP) 1 focused on a literature review and the formal design of a control system for integrating local distribution with generation and loads. The team used modeling and simulation to evaluate the impact of varying buildings loads, variable PV generation, and power flow dynamics on the distribution circuit. The dynamic models developed in BP 1 were used in BP 2 to develop a model-based control design and a test bed. The test bed has enabled the simulation-based testing and comparison of different control designs and formulations applied to different configurations of the distribution grid, PVs, and building loads. The control approaches developed in BP 2 were implemented in BP 3 in the form of hardware deployed at the Central Baptist Church (CBC) in Knoxville, Tennessee, for testing and evaluation. The outcome of this project was the development and demonstration of open-source, low-cost, low-touch sensing and control retrofits to distributed PV generation and building loads that, in a coordinated fashion, provide the load-shaping response needed to integrate high levels of renewable penetration. This research addresses the target metrics by dynamically controlling a load with solar generation variability to minimize the extent of two-way power flow, enhance reliability, facilitate high PV penetration (>100% of peak load in a line segment), and generate scalable software and hardware solutions adaptable to any penetration levels. The research and development activities are focused and designed to be impactful within the relevant 2020 targets time frame.An accurate open-source integration simulation framework for end-to-end control design was developed and deployed at the CBC facility for testing and evaluation. This final report provides a detailed review of the technical results achieved during this 3-year integrated project. A novel spectral analysis of PV data is demonstrated to derive the requirements of the control design. A detailed simulation-based analysis of PV integration at increasing penetration levels is presented using 1 year of PV data to demonstrate the impact on the distribution circuits. Two different control strategies were developed and demonstrated via simulation to track variable PV generation with adaptive load dispatch. The report concludes with a summary of accomplishments and recommendations for a path forward.

14 SOLAR ENERGY↗
DOE OSTI2024

Distribution System Dataset Generator for AI Applications [SWR-24-75]

This software is a simple, light-weight python package to generate pytorch compatible machine learning graph dataset representing electric power distribution system. User is able to use these graph datasets to test their graph generation artificial intelligence (AI) models, link prediction AI models, graph classification AI models and so much more. This package uses grid-data-models (https://github.com/NREL-Distribution-Suites/grid-data-models) as input data format for power distribution system. NREL-Ditto (https://github.com/NREL-Distribution-Suites/ditto) tool can be leveraged to transform popular distribution system file formats such as opendss, cyme and synergi to grid-data-models.

Duwadi, Kapil↗
DOE OSTI2026

Conditional diffusion machine-learning framework for mapping valence electron distribution from convergent beam electron diffraction

Quantitative convergent beam electron diffraction (CBED) enables determination of aspherical valence electron distributions through refinement of low-order structure factors, which are highly sensitive to chemical bonding and charge density variations. However, conventional quantitative CBED (QCBED) requires solving a highly nonlinear inverse problem with many coupled parameters, and computationally intensive dynamical diffraction calculations, making it time-consuming and difficult to apply to complex systems. More broadly, reconstructing charge density and orbital electron distribution from diffraction data has long been a central challenge in both x-ray and electron crystallography. Here, in this study, we introduce an artificial-intelligence (AI)-based framework that replaces traditional refinement with a data-driven inverse solver. Using a large synthetic CBED dataset generated by Bloch-wave simulations, we train a conditional diffusion model to directly infer crystal structural parameters and multipole density formalism parameters, and hence valence electron distributions, from CBED patterns alone. By learning from forward simulations across realistic parameter space, the model effectively solves the inverse problem. Compared with direct regression approaches, the diffusion-based framework provides posterior parameter distributions for rigorous uncertainty quantification while preserving quantitative fidelity and reducing analysis time by orders of magnitude. By eliminating the need for external single-crystal x-ray diffraction data and complex nonlinear refinement, this approach enables practical, high-throughput, and in situ quantitative CBED, enabling real-time mapping of valence electron distributions and their correlation with functional responses in quantum and energy materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1995

Hall thruster ion beam characterization

The distribution of ion current density as a function of angle from the thruster axis was measured at nominal operating conditions of 300 Volts discharge voltage and 4.5 Amperes discharge current for two SPT-100 stationary plasma thrusters from Fakel Enterprises, a D-55 anode layer thruster from the Central Scientific Research Institute for Machine Building (TsNIIMASH), and a first, second, and third generation T-100 stationary plasma thruster from the Scientific Research Institute of Thermal Process (NIITP). The data showed that the current density distributions of these thrusters were similar. Some differences in peak ion current density were observed. Multiply charged ions were found to be a small fraction of the plasma plume for all of the thrusters. The effect of facility pressure on ion current density distribution was found to be nonnegligible at pressures above 2 x 10(exp -6) Torr. The ion current density distributions of a new SPT-100 and a 6000 hour wear tested SPT-100 exhibited no discernible difference. Ion current density measurements were also taken at off-nominal thruster operating conditions.

Manzella, David H.↗
DOE OSTI2026

Statistics of base polytopes in F-theory

We propose a new statistical ensemble of toric bases for elliptic Calabi-Yaus used in F-theory models, by focusing on only the convex hull of the base, i.e., the base polytope. This physically motivated coarse-graining greatly simplifies the combinatorial complexity of the part of the 4d F-theory landscape with toric bases. We develop a Monte Carlo approach that randomly samples the base polytopes within fixed boxes, with proper statistical weights. We first apply the algorithm to the set of 2d base polytopes, generating an enlarged set of toric 2d bases that include certain types of codimension-two (4,6) points, and we validate our approach against exact numbers. We then explore the set of 3d base polytopes which fit in a set of “maximal” 3d boxes, and estimate the total number of inequivalent 3d base polytopes to be 10 85 –10 90 . We provide statistical data such as the distribution of non-Higgsable gauge groups on these bases. Amusingly, a similar method can also be applied to generate reflexive polytopes in various dimensions. In both the reflexive and base polytope cases, the number of relevant polytopes obeys a Gaussian distribution as a function of the number of vertices, which can be understood in terms of other results on random polytopes in the math literature.

Differential and algebraic geometry↗
NASA NTRS2006

Improving Lightning NO(x) Parameterizations for Global Chemical Transport Models

Parameterization of lightning NO(x) in global chemical transport models requires a method to specify the temporal and geographic distribution of flash rates, an estimate of NO production per flash, and a method to specify the effective vertical distribution of NO production. Flash rate parameterizations using the upward convective cloud mass flux have been developed and tested for several GCM and assimilated meteorological data sets. This parameterization and others involving the cloud-top height and convective precipitation provide a generally acceptable climatological distribution of flashes after normalization with satellite data. However, considerable improvement in terms of geographic and temporal variability may be achieved in the future using cloud microphysics data available from next-generation GCMs. Cloud-resolving case-study simulations of convective transport and lightning NO production have yielded results which are directly applicable to the NO production per flash and the vertical NO distribution portions of the global model lightning parameterizations. In this work we have used cloud-resolving models (the Goddard Cumulus Ensemble Model (GCE) and MM5) to drive an off-line cloud-scale chemical transport model (CSCTM). The CSCTM, in conjunction with aircraft measurements of NO(x) in thunderstorms and ground-based lightning observations, has been used to constrain the amount of NO produced per flash. Observed lightning flash rates have been incorporated into the CSCTM, and several scenarios of NO production per intracloud (IC) and per cloud-to-ground (CG) flash have been tested in each of several case study storms. The resulting NO(x) mixing ratios are compared with aircraft measurements taken within the storm (typically the anvil region) to determine the most likely NO production scenario. The range of values of NO production per flash (or per meter of lightning channel length) that have been deduced from the model will be shown and compared with values of production in the literature that have been deduced from observed NO spikes and from anvil flux calculations. Results show that on a per flash basis, IC flashes are nearly as productive of NO as CG flashes. Estimates of mean NO production per flash vary by a factor of three from one simulated storm to another. Vertical profiles of lightning NOx mass at the end of the 3-D storm simulations have been summarized to yield suggested profiles for use in global models. These profiles show a larger percentage of the total lightning NO(x) mass in the free troposphere than those suggested by Pickering et al. (1998).

Pickering, Kenneth E.↗
NASA NTRS2019

Behavior of Triple Langmuir Probes in Non-Equilibrium Plasmas

A model of current collection in Langmuir probes is used to investigate the effect representative non- equilibrium plasmas under various conditions have on the electron temperature and number density that would be calculated through analysis of the probe collection characteristics. The model uses the distribution function to calculate the charged particle flux to a probe and then, for fixed applied voltages, the current values that satisfy continuity in the probes are determined. The triple probe is not scanned in voltage, so there is no practical way using experimental triple probe data to determine if the plasma is in equilibrium. As a consequence, a triple probe analysis typically relies on the assumption that the plasma is in equilibrium. Proceeding from this point, the numerically-generated non-equilibrium triple probe data are analyzed assuming that the plasma is in equilibrium, with the data compared to the initial distribution function inputs of plasma temperature and number density to determine the effect the non-equilibrium distribution has on plasma measurements. The temperature and number density are both significantly affected when a fraction of the particles in the distribution are shifted from the equilibrium configuration into the non-equilibrium part of the distribution function. For all instances studied, the computed electron temperature and number density are extremely sensitive to small deviations from equilibrium ( ≤ 5% of the plasma shifted into the non-equilibrium function). Shifting more of the plasma into the non-equilibrium distribution beyond this initial level does not produce a significant additional shift in the computed plasma properties.

Polzin, Kurt A.↗
NASA NTRS1998

SeaWiFS Science Algorithm Flow Chart

This flow chart describes the baseline science algorithms for the Sea-viewing Wide Field-of-view Sensor (SeaWiFS) Data Processing System (SDPS). As such, it includes only processing steps used in the generation of the operational products that are archived by NASA's Goddard Space Flight Center (GSFC) Distributed Active Archive Center (DAAC). It is meant to provide the reader with a basic understanding of the scientific algorithm steps applied to SeaWiFS data. It does not include non-science steps, such as format conversions, and places the greatest emphasis on the geophysical calculations of the level-2 processing. Finally, the flow chart reflects the logic sequences and the conditional tests of the software so that it may be used to evaluate the fidelity of the implementation of the scientific algorithm. In many cases however, the chart may deviate from the details of the software implementation so as to simplify the presentation.

Darzi, Michael↗
NASA NTRS1994

Program to develop a performance and heat load prediction system for multistage turbines

Flows in low-aspect ratio turbines, such as the SSME fuel turbine, are three dimensional and highly unsteady due to the relative motion of adjacent airfoil rows and the circumferential and spanwise gradients in total pressure and temperature, The systems used to design these machines, however, are based on the assumption that the flow is steady. The codes utilized in these design systems are calibrated against turbine rig and engine data through the use of empirical correlations and experience factors. For high aspect ratio turbines, these codes yield reasonably accurate estimates of flow and temperature distributions. However, future design trends will see lower aspect ratio (reduced number of parts) and higher inlet temperature which will result in increased three dimensionality and flow unsteadiness in turbines. Analysis of recently acquired data indicate that temperature streaks and secondary flows generated in combustors and up-stream airfoils can have a large impact on the time-averaged temperature and angle distributions in downstream airfoil rows.

Sharma, OM↗
DOE OSTI2022

TDCOSMO VIII. A key test of systematics in the hierarchical method of time-delay cosmography

The largest source of systematic errors in the time-delay cosmography method likely arises from the lens model mass distribution, where an inaccurate choice of model could in principle bias the value of $H$ 0 . A Bayesian hierarchical framework has been proposed which combines lens systems with kinematic data, constraining the mass profile shape at a population level. The framework has been previously validated using a small sample of lensing galaxies drawn from hydro-simulations. The goal of this work is to expand the validation to a more general set of lenses consistent with observed systems, as well as confirm the capacity of the method to combine two lens populations: one which has time delay information and one which lacks time delays and has systematically different image radii. For this purpose, we generated samples of analytic lens mass distributions made of baryons+dark matter and fit the subsequent mock images with standard power-law models. Corresponding kinematics data were also emulated. The hierarchical framework applied to an ensemble of time-delay lenses allowed us to correct the $H$ 0 bias associated with model choice to find $H$ 0 within 1.5σ of the fiducial value. We then combined this set with a sample of corresponding lens systems which have no time delays and have a source at lower $z$, resulting in a systematically smaller image radius relative to their effective radius. The hierarchical framework has successfully accounted for this effect, recovering a value of $H$ 0 which is both more precise (σ ~ 2%) and more accurate (0.7% median offset) than the time-delay set alone. This result confirms that non-time-delay lenses can nonetheless contribute valuable constraining power to the determination of $H$ 0 via their kinematic constraints, assuming they come from the same global population as the time-delay set.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Harmonic Modeling, Data Generation and Analysis of Power Electronics-Interfaced Residential Loads

The share of electronics-based residential load is expected to rise as devices such as variable frequency drives (VFDs), electric vehicle chargers, and inverter-based distributed energy resources (DERs), e.g., photovoltaic (PV) systems become more common. These loads may introduce significant harmonics into power networks that need to be closely studied in order to perform accurate load modeling and forecasting. However, it can be difficult to obtain harmonic-rich voltage and current data - necessary for identifying accurate load models - for residential electrical loads. Recognizing this need, we identify and model a set of electronics-based end-use loads and DERs in an electromagnetic transients program (EMTP) tool for a residence with a single- phase split-phase supply. Further, a procedure is developed to model harmonic interactions between end-use loads connected to the same non-ideal supply voltage in a residential setting. Finally, a harmonic-rich dataset produced via the proposed procedure is utilized to identify frequency coupling matrix (FCM) based load model. Numerical results demonstrate the accuracy of the model, and explore model identifiability with limited data points.

harmonics, power quality, load modeling↗