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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 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Scalar excursions in large-eddy simulations

Here, the range of values of scalar fields in turbulent flows is bounded by their boundary values, for passive scalars, and by a combination of boundary values, reaction rates, phase changes, etc., for active scalars. The current investigation focuses on the local conservation of passive scalar concentration fields and the ability of the large-eddy simulation (LES) method to observe the boundedness of passive scalar concentrations. In practice, as a result of numerical artifacts, this fundamental constraint is often violated with scalars exhibiting unphysical excursions. The present study characterizes passive-scalar excursions in LES of a shear flow and examines methods for diagnosis and assesment of the problem. The analysis of scalar-excursion statistics provides support of the main hypothesis of the current study that unphysical scalar excursions in LES result from dispersive errors of the convection-term discretization where the subgrid-scale model (SGS) provides insufficient dissipation to produce a sufficiently smooth scalar field. In the LES runs three parameters are varied: the discretization of the convection terms, the SGS model, and grid resolution. Unphysical scalar excursions decrease as the order of accuracy of non-dissipative schemes is increased, but the improvement rate decreases with increasing order of accuracy. Two SGS models are examined, the stretched-vortex and a constant-coefficient Smagorinsky. Scalar excursions strongly depend on the SGS model. The excursions are significantly reduced when the characteristic SGS scale is set to double the grid spacing in runs with the stretched-vortex model. The maximum excursion and volume fraction of excursions outside boundary values show opposite trends with respect to resolution. The maximum unphysical excursions increase as resolution increases, whereas the volume fraction decreases. The reason for the increase in the maximum excursion is statistical and traceable to the number of grid points (sample size) which increases with resolution. In contrast, the volume fraction of unphysical excursions decreases with resolution because the SGS models explored perform better at higher grid resolution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Short–Term Forecasting of Wind Gusts at Airports Across CONUS Using Machine Learning

Short–term forecasting of wind gusts, particularly those of higher intensity, is of great societal importance but is challenging due to the presence of multiple gust generation mechanisms. Wind gust observations from eight high–passenger–volume airports across the continental United States (CONUS) are summarized and used to develop predictive models of wind gust occurrence and magnitude. These short–term (same hour) forecast models are built using multiple logistic and linear regression, as well as artificial neural networks (ANNs) of varying complexity. A suite of 19 upper–air predictors drawn from the ERA5 reanalysis and an autoregressive (AR) term are used. Stepwise procedures instruct predictor selection, and resampling is used to quantify model stability. All models are developed separately for the warm (April–September) and cold (October–March) seasons. Results show that ANNs of 3–5 hidden layers (HLs) generally exhibit higher hit rates than logistic regression models and also improve skill with respect to wind gust magnitudes. However, deeper networks with more HLs increase false alarm rates in occurrence models and mean absolute error in magnitude models due to model overfitting. For model skill, inclusion of the AR term is critical while the majority of the remaining skill derives from wind speeds and lapse rates. A predictive ceiling is also clearly demonstrated, particularly for the strong and damaging gust magnitudes, which appears to be partially due to ERA5 predictor characteristics and the presence of mixed wind climates.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Machine learning predictions of high-Curie-temperature materials

Technologies that function at room temperature often require magnets with a high Curie temperature, $T$ C , and can be improved with better materials. Discovering magnetic materials with a substantial $T$ C is challenging because of the large number of candidates and the cost of fabricating and testing them. Using the two largest known datasets of experimental Curie temperatures, we develop machine-learning models to make rapid $T$ C predictions solely based on the chemical composition of a material. We train a random-forest model and a k -NN one and predict on an initial dataset of over 2500 materials and then validate the model on a new dataset containing over 3000 entries. The accuracy is compared for multiple compounds' representations (“descriptors”) and regression approaches. A random-forest model provides the most accurate predictions and is not improved by dimensionality reduction or by using more complex descriptors based on atomic properties. Further, a random-forest model trained on a combination of both datasets shows that cobalt-rich and iron-rich materials have the highest Curie temperatures for all binary and ternary compounds. An analysis of the model reveals systematic error that causes the model to over-predict low-$T$ C materials and under-predict high-$T$ C materials. For exhaustive searches to find new high-$T$ C materials, analysis of the learning rate suggests either that much more data is needed or that more efficient descriptors are necessary.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Many-body expansion based machine learning models for octahedral transition metal complexes

Abstract Graph-based machine learning (ML) models for material properties show great potential to accelerate virtual high-throughput screening of large chemical spaces. However, in their simplest forms, graph-based models do not include any 3D information and are unable to distinguish stereoisomers such as those arising from different orderings of ligands around a metal center in coordination complexes. In this work we present a modification to revised autocorrelation descriptors, a molecular graph featurization method, for predicting spin state dependent properties of octahedral transition metal complexes (TMCs). Inspired by analytical semi-empirical models for TMCs, the new modeling strategy is based on the many-body expansion (MBE) and allows one to tune the captured stereoisomer information by changing the truncation order of the MBE. We present the necessary modifications to include this approach in two commonly used ML methods, kernel ridge regression and feed-forward neural networks. On a test set composed of all possible isomers of binary TMCs, the best MBE models achieve mean absolute errors (MAEs) of 2.75 kcal mol −1 on spin-splitting energies and 0.26 eV on frontier orbital energy gaps, a 30%–40% reduction in error compared to models based on our previous approach. We also observe improved generalization to previously unseen ligands where the best-performing models exhibit MAEs of 4.00 kcal mol −1 (i.e. a 0.73 kcal mol −1 reduction) on the spin-splitting energies and 0.53 eV (i.e. a 0.10 eV reduction) on the frontier orbital energy gaps. Because the new approach incorporates insights from electronic structure theory, such as ligand additivity relationships, these models exhibit systematic generalization from homoleptic to heteroleptic complexes, allowing for efficient screening of TMC search spaces.

Meyer, Ralf (ORCID:0000000322360261)↗
DOE OSTI2024

Bhatnagar-Gross-Krook subgrid model for neutrino quantum kinetics

Here, we present a new subgrid model for neutrino quantum kinetics, which is primarily designed to incorporate effects of collective neutrino oscillations into neutrino-radiation-hydrodynamic simulations for core-collapse supernovae and mergers of compact objects. We approximate the neutrino oscillation term in a quantum kinetic equation using the Bhatnagar-Gross-Krook (BGK) relaxation-time prescription, and the transport equation is directly applicable for classical neutrino transport schemes. The BGK model is motivated by recent theoretical indications that nonlinear phases of collective neutrino oscillations settle into quasisteady structures. We explicitly provide basic equations of the BGK subgrid model for both multiangle and moment-based neutrino transport to facilitate the implementation of the subgrid model in the existing neutrino transport schemes. We also show the capability of our BGK subgrid model by comparing it to fully quantum kinetic simulations for fast neutrino-flavor conversion. We find that the overall properties can be well reproduced in the subgrid model; the error of angular-averaged survival probability of neutrinos is within ~20%. By identifying the source of error, we also discuss perspectives to improve the accuracy of the subgrid model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

An Application for Validation of Power Distribution System Models in an ADMS Environment

An accurate model of a power distribution system is the foundation for model-based applications that ensure efficient and reliable grid operation in an advanced distribution management system (ADMS) environment. However, these models are error-prone and comprehensive model validation is challenging due to lack of standards-based systems, data originating from disparate databases and other sources, and the constantly evolving nature of modern power distribution systems. In this paper, a novel framework for comprehensive model validation is described. The proposed application, the Model Validator, ensures that a model is both consistent and feasible by validating the derivative static and operational network model. A modular architecture for the application has been implemented and integrated with an open-source standards-based platform for ADMS application development, GridAPPS-D, allowing new validation capability to be added with minimal time and effort. The Model Validator application is demonstrated on the IEEE 13-bus, 123-bus, and 8500-node test cases over three validation scenarios.

Poudel, Shiva↗
DOE OSTI2021

Simulation of Hurricane Harvey flood event through coupled hydrologic-hydraulic models: Challenges and next steps

Using the 2017 Hurricane Harvey flood event as a test case, this study set up a series of sensitivity analyses to highlight three challenges associated with large-scale flood inundation modeling, including (a) model parameterization, (b) errors in digital elevation models, and (c) effects of reservoir retention. Driven by radar-based hourly rainfall data, a series of hydrologic-hydraulic models including the VIC hydrologic model, RAPID routing model, and Flood2D-GPU hydrodynamic model are set up over Harris County, Texas, to simulate flood inundation and hazards. The results demonstrate the importance of hydrologic parameters in improving flood modeling. For a large flood event such as Hurricane Harvey, the effect of the initial water depths is insignificant. The Manning's n values may increase the peak water depth by ~1%, the flood extents by 65km 2 , and the high danger zone by ~6%. On the contrary, the bathymetry correction factors may reduce the flood extent by ~1.4% and the high-danger zone by ~4%. Reducing the reservoir storage capacity to 1% may increase the flood extent by ~4% and the high-danger zone by ~17%. This study may provide supporting information to guide and prioritize the development of future high-performance computing hydrodynamic large-scale flood simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Resilience Enhancements through Deep Learning Yields

This report documents the Resilience Enhancements through Deep Learning Yields (REDLY) project, a three-year effort to improve electrical grid resilience by developing scalable methods for system operators to protect the grid against threats leading to interrupted service or physical damage. The computational complexity and uncertain nature of current real-world contingency analysis presents significant barriers to automated, real-time monitoring. While there has been a significant push to explore the use of accurate, high-performance machine learning (ML) model surrogates to address this gap, their reliability is unclear when deployed in high-consequence applications such as power grid systems. Contemporary optimization techniques used to validate surrogate performance can exploit ML model prediction errors, which necessitates the verification of worst-case performance for the models.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Automating Rabi & Ramsey Measurements via ML

As quantum computers scale up, the manual process of qubit tune-up becomes increasingly impractical due to its time-consuming and repetitive nature. While existing research has explored some automation techniques, many models remain underutilized for this purpose. This research aims to answer the question: is qubit tune-up able to be automated using the Long Short-Term Memory (LSTM) model? For the purposes of this project, only the rabi and ramsey measurement cycle was automated. These measurements are used to fine-tune a rough qubit frequency by repeating them until the optimal qubit frequency is obtained. The LSTM model uses the qubit frequency at one time step to forecast the qubit frequency at the next time step. A rabi-ramsey simulation was made to fabricate a dataset to train and test the LSTM model. As the model was trained, the error of the model decreased. Although there wasn't enough training data to generate perfect predictions, this shows it is possible to utilize forecasting models in automating the tune-up process.

Roberts, Rachel↗
NASA NTRS1978

Tidal acceleration of the moon

The analysis of eight years of lunar laser ranging data yields a value for the tidally induced secular acceleration of the lunar orbital longitude of -23.8 + or - 4 arcsec/century per century. For semidiurnal tidal frequencies this corresponds to a terrestrial Q = 12 + or - 2. The error in n is dominated by noise in the data and its modeling. The error is expected to decrease significantly as future data become available and it may become possible to detect an 18.6-yr periodic modulation of the acceleration which would allow the separation of the effects of diurnal and semidiurnal tides. Comparison of the secular acceleration with values published from the analysis of classical astronomical observations does not show a significant difference which can be attributed to a changing gravitational constant.

Williams, J. G.↗
NASA NTRS1985

Performance of direct and iterative algorithms on an optical systolic processor

The frequency-multiplexed optical linear algebra processor (OLAP) is treated in detail with attention to its performance in the solution of systems of linear algebraic equations (LAEs). General guidelines suitable for most OLAPs, including digital-optical processors, are advanced concerning system and component error source models, guidelines for appropriate use of direct and iterative algorithms, the dominant error sources, and the effect of multiple simultaneous error sources. Specific results are advanced on the quantitative performance of both direct and iterative algorithms in the solution of systems of LAEs and in the solution of nonlinear matrix equations. Acoustic attenuation is found to dominate iterative algorithms and detector noise to dominate direct algorithms. The effect of multiple spatial errors is found to be additive. A theoretical expression for the amount of acoustic attenuation allowed is advanced and verified. Simulations and experimental data are included.

Ghosh, A. K.↗
NASA NTRS1989

On the control of elastic vehicles - Model simplification and stability robustness

Quantitative criteria are presented for model simplification, or order reduction, such that the reduced order model may be used to synthesize and evaluate a control law, and the stability and stability robustness obtained using the reduced-order model will be preserved when controlling the full-order system. The error introduced due to model simplification is treated as modeling uncertainty, and some of the results from multivariable robustness theory are brought to bear on the model simplification problem. A numerical procedure developed previously is shown to lead to results that meet the necessary criteria. The procedure is applied to reduce the model of a flexible aircraft. Also, the importance of the control law itself, in meeting the modeling criteria, is underscored. An example is included that demonstrates that an apparently robust control law actually amplifies modest modeling errors in the critical frequency region, and leads to undesirable results. The cause of this problem is identified to be associated with the canceling of lightly-damped transmission zeroes in the plant.

Schmidt, David K.↗
NASA NTRS1989

Multivariable frequency weighted model order reduction for control synthesis

Quantitative criteria are presented for model simplification, or order reduction, such that the reduced order model may be used to synthesize and evaluate a control law, and the stability robustness obtained using the reduced order model will be preserved when controlling the full-order system. The error introduced due to model simplification is treated as modeling uncertainty, and some of the results from multivariate robustness theory are brought to bear on the model simplification problem. A numerical procedure developed previously is shown to lead to results that meet the necessary criteria. The procedure is applied to reduce the model of a flexible aircraft. Also, the importance of the control law itself, in meeting the modeling criteria, is underscored. An example is included that demonstrates that an apparently robust control law actually amplifies modest modeling errors in the critical frequency region, and leads to undesirable results. The cause of this problem is associated with the canceling of lightly damped transmission zeroes in the plant. An attempt is made to expand on some of the earlier results and to further clarify the theoretical basis behind the proposed methodology.

Schmidt, David K.↗
NASA NTRS2015

Modeling the Swift BAT Trigger Algorithm with Machine Learning

To draw inferences about gamma-ray burst (GRB) source populations based on Swift observations, it is essential to understand the detection efficiency of the Swift burst alert telescope (BAT). This study considers the problem of modeling the Swift BAT triggering algorithm for long GRBs, a computationally expensive procedure, and models it using machine learning algorithms. A large sample of simulated GRBs from Lien et al. (2014) is used to train various models: random forests, boosted decision trees (with AdaBoost), support vector machines, and artificial neural networks. The best models have accuracies of approximately greater than 97% (approximately less than 3% error), which is a significant improvement on a cut in GRB flux which has an accuracy of 89:6% (10:4% error). These models are then used to measure the detection efficiency of Swift as a function of redshift z, which is used to perform Bayesian parameter estimation on the GRB rate distribution. We find a local GRB rate density of eta(sub 0) approximately 0.48(+0.41/-0.23) Gpc(exp -3) yr(exp -1) with power-law indices of eta(sub 1) approximately 1.7(+0.6/-0.5) and eta(sub 2) approximately -5.9(+5.7/-0.1) for GRBs above and below a break point of z(sub 1) approximately 6.8(+2.8/-3.2). This methodology is able to improve upon earlier studies by more accurately modeling Swift detection and using this for fully Bayesian model fitting. The code used in this is analysis is publicly available online.

gamma rays: general↗
DOE OSTI2024

Automating Rabi & Ramsey Measurements via ML

As quantum computers scale up, the manual process of qubit tune-up becomes increasingly impractical due to its time-consuming and repetitive nature. While existing research has explored some automation techniques, many models remain underutilized for this purpose. This research aims to answer the question: can qubit tune-up be automated using the Long Short-Term Memory (LSTM) model? For the purposes of this project, only the rabi and ramsey measurement cycle was automated. These measurements are used to fine-tune a rough qubit frequency by repeating them until the optimal qubit frequency is obtained. The LSTM model uses the qubit frequency at one time step to forecast the qubit frequency at the next time step. A rabi-ramsey simulation was made to fabricate a dataset to train and test the LSTM model. As the model was trained, the error of the model decreased. Although there wasn t enough training data to generate perfect predictions, this shows it is possible to utilize forecasting models in automating the tune-up process.

Roberts, Rachel↗
DOE OSTI2024

Automating Rabi & Ramsey Measurements via Machine Learning

As quantum computers scale up, the manual process of qubit tune-up becomes increasingly impractical due to its time-consuming and repetitive nature. While existing research has explored some automation techniques, many models remain underutilized for this purpose. This research aims to answer the question: can qubit tune-up be automated using the Long Short-Term Memory (LSTM) model? For the purposes of this project, only the rabi and ramsey measurement cycle was automated. These measurements are used to fine-tune a rough qubit frequency by repeating them until the optimal qubit frequency is obtained. The LSTM model uses the qubit frequency at one time step to forecast the qubit frequency at the next time step. A rabi-ramsey simulation was made to fabricate a dataset to train and test the LSTM model. As the model was trained, the error of the model decreased. Although there wasn't enough training data to generate perfect predictions, this shows it is possible to utilize forecasting models in automating the tune-up process.

Roberts, Rachel↗
NASA NTRS1974

A Markov model for NASA's Ground Communications Facility

A 'natural' way of constructing finite-state Markov chains (FSMC) is presented for those noise burst channels that can be modeled by them. In particular, a five-state Markov chain is given as a model of errors occurring at the Ground Communications Facility (GCF). A maximum likelihood procedure applicable to any FSMC is developed for estimating all the model parameters starting from the data of error runs. A few of the statistics important for estimating the performance of error control strategies on the channel are provided.

Adeyemi, O.↗