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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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NASA NTRS1979

Ground attitude determination and gyro calibration procedures for the HEAO missions

The Attitude Ground Support System (AGSS) at Goddard Space Flight Center provides ground attitude support for the High Energy Astronomy Observatory (HEAO) missions. The AGSS uses information telemetered from sun sensors, gyroscopes, star trackers (STAs), and an onboard computer to calculate updates to the onboard attitude reference and gyro calibration parameters. This paper presents the procedures used by the AGSS in computing reference and calibration updates; it also provides HEAO-1 postlaunch statistics that illustrate the ability to maintain 0.25-deg accuracy in the onboard attitude reference. Simulated HEAO-B results show an improvement in reference accuracy through the use of calibration maneuvers.

Fallon, L., III↗

NASA NTRS1991

Measurement of surface microtopography

Acquisition of ground truth data for use in microwave interaction modeling requires measurement of surface roughness sampled at intervals comparable to a fraction of the microwave wavelength and extensive enough to adequately represent the statistics of a surface unit. Sub-centimetric measurement accuracy is thus required over large areas, and existing techniques are usually inadequate. A technique is discussed for acquiring the necessary photogrammetric data using twin film cameras mounted on a helicopter. In an attempt to eliminate tedious data reduction, an automated technique was applied to the helicopter photographs, and results were compared to those produced by conventional stereogrammetry. Derived root-mean-square (RMS) roughness for the same stereo-pair was 7.5 cm for the automated technique versus 6.5 cm for the manual method. The principal source of error is probably due to vegetation in the scene, which affects the automated technique but is ignored by a human operator.

Wall, S. D.↗

NASA NTRS1992

Assessment Of Accuracies Of Remote-Sensing Maps

Report describes study of accuracies of classifications of picture elements in map derived by digital processing of Landsat-multispectral-scanner imagery of coastal plain of Arctic National Wildlife Refuge. Accuracies of portions of map analyzed with help of statistical sampling procedure called "stratified plurality sampling", in which all picture elements in given cluster classified in stratum to which plurality of them belong.

Card, Don H.↗

NASA NTRS2009

Identifying Optimal Temporal Scale for the Correlation of AOD and Ground Measurements of PM2.5 to Improve the Model Performance in a Real-time Air Quality Estimation System

Aerosol optical depth (AOD), an indirect estimate of particle matter using satellite observations, has shown great promise in improving estimates of PM 2.5 air quality surface. Currently, few studies have been conducted to explore the optimal way to apply AOD data to improve the model accuracy of PM 2.5 surface estimation in a real-time air quality system. We believe that two major aspects may be worthy of consideration in that area: 1) the approach to integrate satellite measurements with ground measurements in the pollution estimation, and 2) identification of an optimal temporal scale to calculate the correlation of AOD and ground measurements. This paper is focused on the second aspect on the identifying the optimal temporal scale to correlate AOD with PM2.5. Five following different temporal scales were chosen to evaluate their impact on the model performance: 1) within the last 3 days, 2) within the last 10 days, 3) within the last 30 days, 4) within the last 90 days, and 5) the time period with the highest correlation in a year. The model performance is evaluated for its accuracy, bias, and errors based on the following selected statistics: the Mean Bias, the Normalized Mean Bias, the Root Mean Square Error, Normalized Mean Error, and the Index of Agreement. This research shows that the model with the temporal scale of within the last 30 days displays the best model performance in this study area using 2004 and 2005 data sets.

Li, Hui↗

NASA NTRS2010

Ambiguity of Quality in Remote Sensing Data

This slide presentation reviews some of the issues in quality of remote sensing data. Data "quality" is used in several different contexts in remote sensing data, with quite different meanings. At the pixel level, quality typically refers to a quality control process exercised by the processing algorithm, not an explicit declaration of accuracy or precision. File level quality is usually a statistical summary of the pixel-level quality but is of doubtful use for scenes covering large areal extents. Quality at the dataset or product level, on the other hand, usually refers to how accurately the dataset is believed to represent the physical quantities it purports to measure. This assessment often bears but an indirect relationship at best to pixel level quality. In addition to ambiguity at different levels of granularity, ambiguity is endemic within levels. Pixel-level quality terms vary widely, as do recommendations for use of these flags. At the dataset/product level, quality for low-resolution gridded products is often extrapolated from validation campaigns using high spatial resolution swath data, a suspect practice at best. Making use of quality at all levels is complicated by the dependence on application needs. We will present examples of the various meanings of quality in remote sensing data and possible ways forward toward a more unified and usable quality framework.

Lynnes, Christopher↗

NASA NTRS2010

How Well Can Infrared Sounders Observe the Atmosphere and Surface Through Clouds?

Infrared sounders, such as the Atmospheric Infrared Sounder (AIRS), the Infrared Atmospheric Sounding Interferometer (IASI), and the Cross-track Infrared sounder (CrIS), have a cloud-impenetrable disadvantage in observing the atmosphere and surface under opaque cloudy conditions. However, recent studies indicate that hyperspectral, infrared sounders have the ability to detect cloud effective-optical and microphysical properties and to penetrate optically thin clouds in observing the atmosphere and surface to a certain degree. We have developed a retrieval scheme dealing with atmospheric conditions with cloud presence. This scheme can be used to analyze the retrieval accuracy of atmospheric and surface parameters under clear and cloudy conditions. In this paper, we present the surface emissivity results derived from IASI global measurements under both clear and cloudy conditions. The accuracy of surface emissivity derived under cloudy conditions is statistically estimated in comparison with those derived under clear sky conditions. The retrieval error caused by the clouds is shown as a function of cloud optical depth, which helps us to understand how well infrared sounders can observe the atmosphere and surface through clouds.

Zhou, Daniel K.↗

NASA NTRSDate not supplied

Improving Multi-Model Trajectory Simulation Estimators using Model Selection and Tuning

Multi-model Monte Carlo methods have been demonstrated to be an efficient and accurate alternative to standard Monte Carlo (MC) in the model-based propagation of uncertainty in entry, descent, and landing (EDL) applications. These multi-model MC methods fuse predictions from low-fidelity models with the high-fidelity EDL model of interest to produce unbiased statistics with a fraction of the computational cost. The accuracy and efficiency of the multi-model MC methods are dependent upon the magnitude of correlations of the low-fidelity models with the high-fidelity model, but also upon the correlation amongst the low-fidelity models, and their relative computational cost. Because of this layer of complexity, the question of how to optimally select the set of low-fidelity models has remained open. In this work, methods for optimal model construction and tuning are investigated as a means to increase the speed and precision of trajectory simulation for EDL. Specifically, the focus is on the inclusion of low-fidelity model tuning within the sample allocation optimization that accompanies multi-model MC methods. Preliminary results indicate that low-fidelity model tuning can significantly improve efficiency and precision of trajectory simulations and provide an increased edge to multi-model MC methods when compared to standard MC. The challenges and potential benefits to exploring a fully iterative and comprehensive optimization strategy in future work are highlighted.

uncertainty quantification↗

NASA NTRSDate not supplied

Improving Multi-Model Trajectory Simulation Estimators using Model Selection and Tuning

Multi-model Monte Carlo methods have been demonstrated to be an efficient and accurate alternative to standard Monte Carlo (MC) in the model-based propagation of uncertainty in entry, descent, and landing (EDL) applications. These multi-model MC methods fuse predictions from low-fidelity models with the high-fidelity EDL model of interest to produce unbiased statistics with a fraction of the computational cost. The accuracy and efficiency of the multi-model MC methods are dependent upon the magnitude of correlations of the low-fidelity models with the high-fidelity model, but also upon the correlation among the low-fidelity models, and their relative computational cost. Because of this layer of complexity, the question of how to optimally select the set of low-fidelity models has remained open. In this work, methods for optimal model construction and tuning are investigated as a means to increase the speed and precision of trajectory simulation for EDL. Specifically, the focus is on the inclusion of low-fidelity model tuning within the sample allocation optimization that accompanies multi-model MC methods. Preliminary results indicate that low-fidelity model tuning can significantly improve efficiency and precision of trajectory simulations and provide an increased edge to multi-model MC methods when compared to standard MC. The challenges and potential benefits to exploring a fully iterative and comprehensive optimization strategy in future work are highlighted.

uncertainty quantification↗

DOE OSTI2020

Assessment of software methods for estimating protein-protein relative binding affinities

A growing number of computational tools have been developed to accurately and rapidly predict the impact of amino acid mutations on protein-protein relative binding affinities. Such tools have many applications, for example, designing new drugs and studying evolutionary mechanisms. In the search for accuracy, many of these methods employ expensive yet rigorous molecular dynamics simulations. By contrast, non-rigorous methods use less exhaustive statistical mechanics, allowing for more efficient calculations. However, it is unclear if such methods retain enough accuracy to replace rigorous methods in binding affinity calculations. This trade-off between accuracy and computational expense makes it difficult to determine the best method for a particular system or study. Here, eight non-rigorous computational methods were assessed using eight antibody-antigen and eight non-antibody-antigen complexes for their ability to accurately predict relative binding affinities (ΔΔG) for 654 single mutations. In addition to assessing accuracy, we analyzed the CPU cost and performance for each method using a variety of physico-chemical structural features. This allowed us to posit scenarios in which each method may be best utilized. Most methods performed worse when applied to antibody-antigen complexes compared to non-antibody-antigen complexes. Rosetta-based JayZ and EasyE methods classified mutations as destabilizing (ΔΔG < -0.5 kcal/mol) with high (83–98%) accuracy and a relatively low computational cost for non-antibody-antigen complexes. Some of the most accurate results for antibody-antigen systems came from combining molecular dynamics with FoldX with a correlation coefficient (r) of 0.46, but this was also the most computationally expensive method. Overall, our results suggest these methods can be used to quickly and accurately predict stabilizing versus destabilizing mutations but are less accurate at predicting actual binding affinities. This study highlights the need for continued development of reliable, accessible, and reproducible methods for predicting binding affinities in antibody-antigen proteins and provides a recipe for using current methods.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Large Scale Study of Ligand–Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols

The accurate and reliable prediction of protein–ligand binding affinities can play a central role in the drug discovery process as well as in personalized medicine. Of considerable importance during lead optimization are the alchemical free energy methods that furnish an estimation of relative binding free energies (RBFE) of similar molecules. Recent advances in these methods have increased their speed, accuracy, and precision. This is evident from the increasing number of retrospective as well as prospective studies employing them. However, such methods still have limited applicability in real-world scenarios due to a number of important yet unresolved issues. Here, we report the findings from a large data set comprising over 500 ligand transformations spanning over 300 ligands binding to a diverse set of 14 different protein targets which furnish statistically robust results on the accuracy, precision, and reproducibility of RBFE calculations. We use ensemble-based methods which are the only way to provide reliable uncertainty quantification given that the underlying molecular dynamics is chaotic. These are implemented using TIES (Thermodynamic Integration with Enhanced Sampling). Results achieve chemical accuracy in all cases. Ensemble simulations also furnish information on the statistical distributions of the free energy calculations which exhibit non-normal behavior. We find that the “enhanced sampling” method known as replica exchange with solute tempering degrades RBFE predictions. We also report definitively on numerous associated alchemical factors including the choice of ligand charge method, flexibility in ligand structure, and the size of the alchemical region including the number of atoms involved in transforming one ligand into another. Our findings provide a key set of recommendations that should be adopted for the reliable application of RBFE methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Stochastic modeling and statistical calibration with model error and scarce data

This paper introduces a procedure to assess the predictive accuracy of stochastic models subject to model error and sparse data. Model error is introduced as uncertainty on the coefficients of appropriate polynomial chaos expansions (PCE). The error associated with finite sample size allows us to conceive of these coefficients as statistics of the data that we describe as random variables whose influence on output quantities of interest is evaluated through the extended polynomial chaos expansion (EPCE). A Bayesian data assimilation scheme is introduced to update these expansions by considering the resulting nested chaos expansion as a hierarchical probabilistic model. Stochastic models of quantities of interest (QoI) are thus constructed and efficiently evaluated. Here, the Metropolis–Hastings Markov chain Monte Carlo procedure is used to sample the posterior. Two illustrative analytical and numerical problems are used to demonstrate the proposed approach.

Bayesian inference↗

NASA NTRS1997

Stochastic-Dynamical Modeling of Space Time Rainfall

The focus of this research work is the elucidation of the physical origins of the observed extreme-rainfall variability over tropical oceans. The quantitative results of this work may be used to establish links between deterministic models of the mesoscale and synoptic scale with statistical descriptions of the temporal variability of local tropical oceanic rainfall. In addition, they may be used to quantify the influence of measurement error in large-scale forcing and cloud scale observations on the accuracy of local rainfall variability inferences, important for hydrologic studies. A simple statistical-dynamical model, suitable for use in repetitive Monte Carlo experiments, is formulated as a diagnostic tool for this purpose. Stochastic processes with temporal structure and parameters estimated from observed large-scale data represent large-scale forcing.

Georgankakos, Konstantine P.↗

NASA NTRS1987

Methods for multisource data analysis in remote sensing

Methods for classifying remotely sensed data from multiple data sources are considered. Special interest is in general methods for multisource classification and three such approaches are considered: Dempster-Shafer theory; fuzzy set theory; and statistical multisource analysis. To apply statistical multisource analysis successfully it is necessary to characterize the reliability of each data source. Separability measures and classification accuracy are used to measure the reliability. These reliability measures are then associated with reliability factors included in the statistical multisource analysis to multispectral scanner data where different segments of the electromagnetic spectrum are treated as different sources. A discussion is included concerning future directions for investigating reliability measures.

Benediktsson, Jon Atli↗

DOE OSTI2025

Universal energy-speed-accuracy trade-offs in driven nonequilibrium systems

The connection between measure theoretic optimal transport and dissipative nonequilibrium dynamics provides a language for quantifying nonequilibrium control costs, leading to a collection of thermodynamic speed limits, which rely on the assumption that the target probability distribution is perfectly realized. This is almost never the case in experiments or numerical simulations, so here we address the situation in which the external controller is imperfect. We obtain a lower bound for the dissipated work in generic nonequilibrium control problems that (1) is asymptotically tight and (2) matches the thermodynamic speed limit in the case of optimal driving. Along with analytically solvable examples, we refine this imperfect driving notion to systems in which the controlled degrees of freedom are slow relative to the nonequilibrium relaxation rate, and identify independent energy contributions from fast and slow degrees of freedom. Furthermore, we develop a strategy for optimizing minimally dissipative protocols based on optimal transport flow matching, a generative machine learning technique. Furthermore, this latter approach ensures the scalability of both the theoretical and computational framework we put forth. Crucially, we demonstrate that we can compute the terms in our bound numerically using efficient algorithms from the computational optimal transport literature and that the protocols we learn saturate the bound.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1992

An improved approach for flight readiness certification: Probabilistic models for flaw propagation and turbine blade failure. Volume 1: Methodology and applications

An improved methodology for quantitatively evaluating failure risk of spaceflight systems to assess flight readiness and identify risk control measures is presented. This methodology, called Probabilistic Failure Assessment (PFA), combines operating experience from tests and flights with analytical modeling of failure phenomena to estimate failure risk. The PFA methodology is of particular value when information on which to base an assessment of failure risk, including test experience and knowledge of parameters used in analytical modeling, is expensive or difficult to acquire. The PFA methodology is a prescribed statistical structure in which analytical models that characterize failure phenomena are used conjointly with uncertainties about analysis parameters and/or modeling accuracy to estimate failure probability distributions for specific failure modes. These distributions can then be modified, by means of statistical procedures of the PFA methodology, to reflect any test or flight experience. State-of-the-art analytical models currently employed for designs failure prediction, or performance analysis are used in this methodology. The rationale for the statistical approach taken in the PFA methodology is discussed, the PFA methodology is described, and examples of its application to structural failure modes are presented. The engineering models and computer software used in fatigue crack growth and fatigue crack initiation applications are thoroughly documented.

Moore, N. R.↗

NASA NTRS1992

An improved approach for flight readiness certification: Probabilistic models for flaw propagation and turbine blade failure. Volume 2: Software documentation

An improved methodology for quantitatively evaluating failure risk of spaceflights systems to assess flight readiness and identify risk control measures is presented. This methodology, called Probabilistic Failure Assessment (PFA), combines operating experience from tests and flights with analytical modeling of failure phenomena to estimate failure risk. The PFA methodology is of particular value when information on which to base an assessment of failure risk, including test experience and knowledge of parameters used in analytical modeling, is expensive or difficult to acquire. The PFA methodology is a prescribed statistical structure in which analytical models that characterize failure phenomena are used conjointly with uncertainties about analysis parameters and/or modeling accuracy to estimate failure probability distributions for specific failure modes. These distributions can then be modified, by means of statistical procedures of the PFA methodology, to reflect any test or flight experience. State-of-the-art analytical models currently employed for design, failure prediction, or performance analysis are used in this methodology. The rationale for the statistical approach taken in the PFA methodology is discussed, the PFA methodology is described, and examples of its application to structural failure modes are presented. The engineering models and computer software used in fatigue crack growth and fatigue crack initiation applications are thoroughly documented.

Moore, N. R.↗

DOE OSTI2024

Impact of classical statistics on thermal conductivity predictions of BAs and diamond using machine learning molecular dynamics

Machine learning interatomic potentials (MLIPs) have greatly enhanced molecular dynamics (MD) simulations, achieving near-first-principles accuracy in thermal conductivity studies. In this work, we reveal that this accuracy, observed in BAs and diamond at sub-Debye temperatures, stems from an accidental error cancelation: classical statistics overestimates specific heat while underestimating phonon lifetimes, balancing out in thermal conductivity predictions. However, this balance is disrupted when isotopes are introduced, leading MLIP-based MD to significantly underpredict thermal conductivity compared to experiments and quantum statistics-based Boltzmann transport equation. This discrepancy arises not from classical statistics affecting phonon–isotope scattering rates but from its impact on the interplay between phonon–isotope and phonon–phonon scattering in the normal scattering-dominated BAs and diamond. In conclusion, this work underscores the limitations of MLIP-based MD for thermal conductivity studies at sub-Debye temperatures.

36 MATERIALS SCIENCE↗

NASA NTRS1992

An improved approach for flight readiness certification: Methodology for failure risk assessment and application examples, volume 1

An improved methodology for quantitatively evaluating failure risk of spaceflight systems to assess flight readiness and identify risk control measures is presented. This methodology, called Probabilistic Failure Assessment (PFA), combines operating experience from tests and flights with engineering analysis to estimate failure risk. The PFA methodology is of particular value when information on which to base an assessment of failure risk, including test experience and knowledge of parameters used in engineering analyses of failure phenomena, is expensive or difficult to acquire. The PFA methodology is a prescribed statistical structure in which engineering analysis models that characterize failure phenomena are used conjointly with uncertainties about analysis parameters and/or modeling accuracy to estimate failure probability distributions for specific failure modes. These distributions can then be modified, by means of statistical procedures of the PFA methodology, to reflect any test or flight experience. Conventional engineering analysis models currently employed for design of failure prediction are used in this methodology. The PFA methodology is described and examples of its application are presented. Conventional approaches to failure risk evaluation for spaceflight systems are discussed, and the rationale for the approach taken in the PFA methodology is presented. The statistical methods, engineering models, and computer software used in fatigue failure mode applications are thoroughly documented.

Moore, N. R.↗