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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 109 records · Page 6

Bayes Analysis and Reliability Implications of Stress-Rupture Testing a Kevlar/Epoxy COPV Using Temperature and Pressure Acceleration

Composite Overwrapped Pressure Vessels (COPVs) that have survived a long service time under pressure generally must be recertified before service is extended. Flight certification is dependent on the reliability analysis to quantify the risk of stress rupture failure in existing flight vessels. Full certification of this reliability model would require a statistically significant number of lifetime tests to be performed and is impractical given the cost and limited flight hardware for certification testing purposes. One approach to confirm the reliability model is to perform a stress rupture test on a flight COPV. Currently, testing of such a Kevlar49 (Dupont)/epoxy COPV is nearing completion. The present paper focuses on a Bayesian statistical approach to analyze the possible failure time results of this test and to assess the implications in choosing between possible model parameter values that in the past have had significant uncertainty. The key uncertain parameters in this case are the actual fiber stress ratio at operating pressure, and the Weibull shape parameter for lifetime; the former has been uncertain due to ambiguities in interpreting the original and a duplicate burst test. The latter has been uncertain due to major differences between COPVs in the database and the actual COPVs in service. Any information obtained that clarifies and eliminates uncertainty in these parameters will have a major effect on the predicted reliability of the service COPVs going forward. The key result is that the longer the vessel survives, the more likely the more optimistic stress ratio model is correct. At the time of writing, the resulting effect on predicted future reliability is dramatic, increasing it by about one "nine," that is, reducing the predicted probability of failure by an order of magnitude. However, testing one vessel does not change the uncertainty on the Weibull shape parameter for lifetime since testing several vessels would be necessary.

Phoenix, S. Leigh↗

Leveraging transfer learning and leaf spectroscopy for leaf trait prediction with broad spatial, species, and temporal applicability

Accurate and reliable prediction of leaf traits is crucial for understanding plant adaptations to environmental variation, monitoring terrestrial ecosystems, and enhancing comprehension of functional diversity and ecosystem functioning. Currently, various approaches (e.g., statistical, physical models) have been developed to estimate leaf traits through hyperspectral remote sensing and leaf spectroscopy. However, the absence of high-performing, transferable, and stable models across various domains of space, plant functional types (PFTs) and seasons hinder our ability to quantify and comprehend spatiotemporal variations in leaf traits. This study proposes robust and highly transferable models for better predicting leaf traits with hyperspectral reflectance. Initially, three datasets were assembled, pairing common leaf traits — chlorophyll (Chla+b), carotenoids (Ccar), leaf mass per area (LAM), equivalent water thickness (EWT) — with leaf spectra measurements collected across diverse geographic locations in the U.S. and Europe, PFTs, and seasons. Measurements were acquired using spectroradiometers (e.g., ASD FieldSpec 3/4/Pro and SVC HR-1024i) with integrating spheres, leaf clips, and contact probes. Here, we then developed transfer learning-based hybrid models that incorporated the domain knowledge of radiative transfer models (RTMs) through pretraining processes and were well-constrained by fine-tuning with field measurements. Through comparison with other state-of-the-art statistical models, including partial-least squares regression (PLSR) and Gaussian Process Regression (GPR), as well as pure physical models, we found that the proposed transfer learning models achieved better predictive performance and higher transferability. Specifically, compared to other statistical models and pure RTMs, the transfer learning model exhibited higher coefficient of determination (R 2 ) values with range of 0.01 to 0.79, lower normalized root mean square error (NRMSE) with range of 0.06 % to 33.25 % in model performance. Additionally, the models exhibited improved transferability, with higher R 2 values range from 0.04 to 0.32, lower NRMSE range from 0.08 % to 30.81 %. The findings underscore that transfer learning models through integrating domain knowledge from RTMs and limited observations, can harness the advantages of both RTMs and statistical models and serve as a promising approach for effectively predicting leaf traits.

59 BASIC BIOLOGICAL SCIENCES↗

Towards Z-Next: The Integration of Theory, Experiments, and Computational Simulation in a Bayesian Data Assimilation Framework

Making reliable predictions in the presence of uncertainty is critical to high-consequence modeling and simulation activities, such as those encountered at Sandia National Laboratories. Surrogate or reduced-order models are often used to mitigate the expense of performing quality uncertainty analyses with high-fidelity, physics-based codes. However, phenomenological surrogate models do not always adhere to important physics and system properties. This project develops surrogate models that integrate physical theory with experimental data through a maximally-informative framework that accounts for the many uncertainties present in computational modeling problems. Correlations between relevant outputs are preserved through the use of multi-output or co-predictive surrogate models; known physical properties (specifically monotoncity) are also preserved; and unknown physics and phenomena are detected using a causal analysis. By endowing surrogate models with key properties of the physical system being studied, their predictive power is arguably enhanced, allowing for reliable simulations and analyses at a reduced computational cost.

97 MATHEMATICS AND COMPUTING↗

Surrogate Model Based Optimization for Finding Robust Deep Learning Model Architectures

Deep Learning (DL) models are increasingly used throughout the sciences. However, their performance and usefulness depend greatly on their architecture which is defined by hyperparameters such as the number of nodes, layers, the learning rate, etc. Tuning these hyperparameters is time-consuming because evaluating their performance requires a lengthy training step. Stochastic optimizers used in training lead to performance variability and potentially prediction reliability issues. In this talk, we will describe an automated optimization method based on surrogate models and active learning strategies for tuning DL model architectures. We take into account the prediction variability with the goal to identify architectures that make reliable and robust predictions. We demonstrate our developments on an application arising in particle physics.

deep learning↗

Bayes Analysis and Reliability Implications of Stress-Rupture Testing a Kevlar/Epoxy COPV using Temperature and Pressure Acceleration

Composite Overwrapped Pressure Vessel (COPVs) that have survived a long service time under pressure generally must be recertified before service is extended. Sometimes lifetime testing is performed on an actual COPV in service in an effort to validate the reliability model that is the basis for certifying the continued flight worthiness of its sisters. Currently, testing of such a Kevlar49(registered TradeMark)/epoxy COPV is nearing completion. The present paper focuses on a Bayesian statistical approach to analyze the possible failure time results of this test and to assess the implications in choosing between possible model parameter values that in the past have had significant uncertainty. The key uncertain parameters in this case are the actual fiber stress ratio at operating pressure, and the Weibull shape parameter for lifetime; the former has been uncertain due to ambiguities in interpreting the original and a duplicate burst test. The latter has been uncertain due to major differences between COPVs in the data base and the actual COPVs in service. Any information obtained that clarifies and eliminates uncertainty in these parameters will have a major effect on the predicted reliability of the service COPVs going forward. The key result is that the longer the vessel survives, the more likely the more optimistic stress ratio is correct. At the time of writing, the resulting effect on predicted future reliability is dramatic, increasing it by about one nine , that is, reducing the probability of failure by an order of magnitude. However, testing one vessel does not change the uncertainty on the Weibull shape parameter for lifetime since testing several would be necessary.

Phoenix, S. Leigh↗

Predicting Software Suitability Using a Bayesian Belief Network

The ability to reliably predict the end quality of software under development presents a significant advantage for a development team. It provides an opportunity to address high risk components earlier in the development life cycle, when their impact is minimized. This research proposes a model that captures the evolution of the quality of a software product, and provides reliable forecasts of the end quality of the software being developed in terms of product suitability. Development team skill, software process maturity, and software problem complexity are hypothesized as driving factors of software product quality. The cause-effect relationships between these factors and the elements of software suitability are modeled using Bayesian Belief Networks, a machine learning method. This research presents a Bayesian Network for software quality, and the techniques used to quantify the factors that influence and represent software quality. The developed model is found to be effective in predicting the end product quality of small-scale software development efforts.

Beaver, Justin M.↗

Physics-Informed and Data-Driven Prediction of Residual Stress in Three-Dimensional Machining

Efficient and reliable prediction of machining-induced residual stress (RS) is a key requirement for truly integrated computational materials engineering (ICME). Currently available process modeling approaches, including empirical, analytical, and numerical methodologies lack predictive power and require substantial calibration and validation data. Moreover, most model-based approaches consider only two-dimensional (2D) (i.e., orthogonal), cutting processes. Meanwhile, industrial processes such as milling, turning, and drilling are inherently three-dimensional (3D). The present work attempts to bridge the gap between 2D and 3D through careful consideration of the process physics, including geometric, kinematic, and size-effect constraints to realize robust prediction of how RS develops in 3D machining. Using a novel in-situ experimental technique and digital image correlation (DIC) to determine equivalent Hertzian contact widths, contact pressures, and friction coefficients, the proposed methodology leverages a discretized conversion algorithm that includes multi-pass shakedown effects. This paper presents a semi-analytical model to predict machining-induced RS in 3D turning operations, which are used representatively for 3D processes more generally. Rather than follow a ‘brute force’ 3D FEM approach or conduct countless experiments to train a purely data-driven machine learning algorithm, the proposed approach builds on previous 2D modeling work. Through careful consideration of the process physics, including complex geometry/kinematic considerations of 3D turning, the authors demonstrated an experimentally calibrated approach, as well as validation based on published RS data. Model predictions and previously published measurement data of RS depth profiles for turning of Inconel 718 were compared for a range of process parameters. Correlation between the proposed 3D model and validation data was found to be within the margin of experimental error for most conditions. The proposed model appears to capture the overall behavior of 3D RS depth profiles with acceptable accuracy, particularly the key metrics of near-surface stress, peak stress magnitude and location, as well as overall stress profile depth. This report presents a physics-informed, data-driven approach for efficient calibration of a 2D model for machining-induced RS through DIC analysis of in-situ characterized subsurface displacement fields.

42 ENGINEERING↗

Accelerating defect predictions in semiconductors using graph neural networks

First-principles computations reliably predict the energetics of point defects in semiconductors but are constrained by the expense of using large supercells and advanced levels of theory. Machine learning models trained on computational data, especially ones that sufficiently encode defect coordination environments, can be used to accelerate defect predictions. Here, we develop a framework for the prediction and screening of native defects and functional impurities in a chemical space of group IV, III–V, and II–VI zinc blende semiconductors, powered by crystal Graph-based Neural Networks (GNNs) trained on high-throughput density functional theory (DFT) data. Using an innovative approach of sampling partially optimized defect configurations from DFT calculations, we generate one of the largest computational defect datasets to date, containing many types of vacancies, self-interstitials, anti-site substitutions, impurity interstitials and substitutions, as well as some defect complexes. We applied three types of established GNN techniques, namely crystal graph convolutional neural network, materials graph network, and Atomistic Line Graph Neural Network (ALIGNN), to rigorously train models for predicting defect formation energy (DFE) in multiple charge states and chemical potential conditions. We find that ALIGNN yields the best DFE predictions with root mean square errors around 0.3 eV, which represents a prediction accuracy of 98% given the range of values within the dataset, improving significantly on the state-of-the-art. We further show that GNN-based defective structure optimization can take us close to DFT-optimized geometries at a fraction of the cost of full DFT. The current models are based on the semi-local generalized gradient approximation-Perdew–Burke–Ernzerhof (PBE) functional but are highly promising because of the correlation of computed energetics and defect levels with higher levels of theory and experimental data, the accuracy and necessity of discovering novel metastable and low energy defect structures at the PBE level of theory before advanced methods could be applied, and the ability to train multi-fidelity models in the future with new data from non-local functionals. The DFT-GNN models enable prediction and screening across thousands of hypothetical defects based on both unoptimized and partially optimized defective structures, helping identify electronically active defects in technologically important semiconductors.

Rahman, Md Habibur (ORCID:000000027705984X)↗

Simulated Impacts of Climate Change on Water Use and Yield of Irrigated Sugarcane in South Africa

Reliable predictions of climate change impacts on water use, irrigation requirements and yields of irrigated sugarcane in South Africa (a water-scarce country) are necessary to plan adaptation strategies. Although previous work has been done in this regard, methodologies and results vary considerably. The objectives were (1) to estimate likely impacts of climate change on sugarcane yields, water use and irrigation demand at three irrigated sugarcane production sites in South Africa (Malelane, Pongola and La Mercy) for current (1980-2010) and future (2070-2100) climate scenarios, using an approach based on the Agricultural Model Inter-comparison and Improvement Project (AgMIP) protocols; and (2) to assess the suitability of this methodology for investigating climate change impacts on sugarcane production. Future climate datasets were generated using the Delta downscaling method and three Global Circulation Models (GCMs) assuming atmospheric CO2 concentration [CO2] of 734 ppm(A2 emissions scenario). Yield and water use were simulated using the DSSAT-Canegro v4.5 model. Irrigated cane yields are expected to increase at all three sites (between 11 and 14%), primarily due to increased interception of radiation as a result of accelerated canopy development. Evapotranspiration and irrigation requirements increased by 11% due to increased canopy cover and evaporative demand. Sucrose yields are expected to decline because of increased consumption of photo-assimilate for structural growth and maintenance respiration. Crop responses in canopy development and yield formation differed markedly between the crop cycles investigated. Possible agronomic implications of these results include reduced weed control costs due to shortened periods of partial canopy, a need for improved efficiency of irrigation to counter increased demands, and adjustments to ripening and harvest practices to counter decreased cane quality and optimize productivity. Although the Delta climate data downscaling method is considered robust, accurate and easily-understood, it does not change the future number of rain-days per month. The impacts of this and other climate data simplifications ought to be explored in future work. Shortcomings of the DSSAT-Canegro model include the simulated responses of phenological development, photosynthesis and respiration processes to high temperatures, and the disconnect between simulated biomass accumulation and expansive growth. Proposed methodology refinements should improve the reliability of predicted climate change impacts on sugarcane yield.

Climate change↗

Space Shuttle Program Primary Avionics Software System (PASS) Success Legacy - Quality and Reliability Date

Thsi slide presentation reviews the avionics software system on board the space shuttle, with particular emphasis on the quality and reliability. The Primary Avionics Software System (PASS) provides automatic and fly-by-wire control of critical shuttle systems which executes in redundant computers. Charts given show the number of space shuttle flights vs time, PASS's development history, and other charts that point to the reliability of the system's development. The reliability of the system is also compared to predicted reliability.

Orr, James K.↗

Post-occupancy evaluation of indoor environmental quality in ten nonresidential buildings in Chongqing, China

Indoor environmental quality (IEQ) is an essential element of sustainable building performance. To advance knowledge of indoor environmental quality in Chinese nonresidential buildings, this study conducted post-occupancy evaluation (POE) in varied use areas within schools, hospitals, offices, hotels and shopping malls through environmental measurements and occupant surveys in 10 buildings over four seasons in Chongqing, China. Measured thermal conditions were more frequently within comfort standards in winter than in summer according to the predicted mean vote – predicted percentage dissatisfied model; but the model did not reliably predict thermal satisfaction. There was insufficient illuminance in 28% of studied areas and high illuminance in shopping malls led to complaints about glare. Sound pressure exceeded the Chinese guideline in all buildings with shopping malls having significantly higher levels than other buildings. CO 2 was generally below the Chinese national guideline of 1000 ppm; the two percent of measurements that exceeded the guideline occurred in classrooms, hospital wards and underground supermarkets. Formaldehyde did not exceed the limit level of 0.1 mg/m3 in any space. Most of the buildings did not provide effective protection from outdoor fine particulate matter (PM2.5), and infiltration from outdoors was the main factor for exceeding health-based guidelines indoors. Shopping malls had lower IEQ satisfaction than offices, schools and hospitals. Sound was the factor with the lowest satisfaction level among the four principal environmental factors. Overall, this study demonstrates value of POE on identifying deficiencies in indoor environment and provides a reference for assessment of IEQ in nonresidential buildings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

The search for high-entropy fuel-cell catalysts using disorder descriptors

The transition to a hydrogen economy depends on efficient, affordable catalysts for fuel cells. Platinum—the industry standard for fuel-cell electrodes—is costly and scarce, highlighting the need for practical alternatives. High-entropy alloys offer vast compositional diversity and tunable properties that can mitigate these issues, yet their chemical complexity and configurational disorder have hindered rational discovery. Here, we introduce a data-driven framework that couples machine learning with first-principles disorder descriptors—including the entropy forming ability, disordered enthalpy-entropy descriptor, and electronic-structure similarity metrics to platinum—to predict alloy synthesizability and catalytic performance. These descriptors are applied for the first time in the context of fuel-cell catalyst discovery. The workflow rapidly screens more than 20 000 compositions and identifies several platinum-free candidates that are economically viable, readily scalable, and exhibit promising predicted activity. These results demonstrate that disorder descriptors are reliably predicted by machine learning models and can be effectively integrated into materials-discovery pipelines, accelerating innovation across complex compositional spaces.

fuel-cell catalysts↗

Constructing the "Best" Reliability Data for the Job

Modern business and technical decisions are based on the results of analyses. When considering assessments using "reliability data", the concern is how long a system will continue to operate as designed. Generally, the results are only as good as the data used. Ideally, a large set of pass/fail tests or observations to estimate the probability of failure of the item under test would produce the best data. However, this is a costly endeavor if used for every analysis and design. Developing specific data is costly and time consuming. Instead, analysts rely on available data to assess reliability. Finding data relevant to the specific use and environment for any project is difficult, if not impossible. Instead, we attempt to develop the "best" or composite analog data to support our assessments. One method used incorporates processes for reviewing existing data sources and identifying the available information based on similar equipment, then using that generic data to derive an analog composite. Dissimilarities in equipment descriptions, environment of intended use, quality and even failure modes impact the "best" data incorporated in an analog composite. Once developed, this composite analog data provides a "better" representation of the reliability of the equipment or component can be used to support early risk or reliability trade studies, or analytical models to establish the predicted reliability data points. Data that is more representative of reality and more project specific would provide more accurate analysis, and hopefully a better final decision.

DeMott, D. L.↗

Constructing the Best Reliability Data for the Job

Modern business and technical decisions are based on the results of analyses. When considering assessments using "reliability data", the concern is how long a system will continue to operate as designed. Generally, the results are only as good as the data used. Ideally, a large set of pass/fail tests or observations to estimate the probability of failure of the item under test would produce the best data. However, this is a costly endeavor if used for every analysis and design. Developing specific data is costly and time consuming. Instead, analysts rely on available data to assess reliability. Finding data relevant to the specific use and environment for any project is difficult, if not impossible. Instead, we attempt to develop the "best" or composite analog data to support our assessments. One method used incorporates processes for reviewing existing data sources and identifying the available information based on similar equipment, then using that generic data to derive an analog composite. Dissimilarities in equipment descriptions, environment of intended use, quality and even failure modes impact the "best" data incorporated in an analog composite. Once developed, this composite analog data provides a "better" representation of the reliability of the equipment or component can be used to support early risk or reliability trade studies, or analytical models to establish the predicted reliability data points. Data that is more representative of reality and more project specific would provide more accurate analysis, and hopefully a better final decision.

Kleinhammer, R. K.↗

Constructing the 'Best' Reliability Data for the Job - Developing Generic Reliability Data from Alternative Sources Early in a Product's Development Phase

Reliability practitioners advocate getting reliability involved early in a product development process. However, when assigned to estimate or assess the (potential) reliability of a product or system early in the design and development phase, they are faced with lack of reasonable models or methods for useful reliability estimation. Developing specific data is costly and time consuming. Instead, analysts rely on available data to assess reliability. Finding data relevant to the specific use and environment for any project is difficult, if not impossible. Instead, analysts attempt to develop the "best" or composite analog data to support the assessments. Industries, consortia and vendors across many areas have spent decades collecting, analyzing and tabulating fielded item and component reliability performance in terms of observed failures and operational use. This data resource provides a huge compendium of information for potential use, but can also be compartmented by industry, difficult to find out about, access, or manipulate. One method used incorporates processes for reviewing these existing data sources and identifying the available information based on similar equipment, then using that generic data to derive an analog composite. Dissimilarities in equipment descriptions, environment of intended use, quality and even failure modes impact the "best" data incorporated in an analog composite. Once developed, this composite analog data provides a "better" representation of the reliability of the equipment or component. It can be used to support early risk or reliability trade studies, or analytical models to establish the predicted reliability data points. It also establishes a baseline prior that may updated based on test data or observed operational constraints and failures, i.e., using Bayesian techniques. This tutorial presents a descriptive compilation of historical data sources across numerous industries and disciplines, along with examples of contents and data characteristics. It then presents methods for combining failure information from different sources and mathematical use of this data in early reliability estimation and analyses.

Kleinhammer, Roger K.↗

Applying NIR and MIR spectroscopy for C and soil property prediction in northern cold-region ecosystems. Which approach works better?

Here, developing reliable predictions of soil attributes is necessary to understand northern cold-region climate-soil feedback. Calibration models using near-infrared (NIR) and mid-infrared (MIR) spectroscopy were developed to predict eight commonly measured soil properties for 119 soil samples representing a range of vegetation types, parent materials, and soil types spanning >23° of latitude from southeast Alaska to the Canadian high Arctic. In order to obtain a more accurate prediction, this study compared the performance of linear and non-linear calibration techniques, including lasso regression (Lasso), support vector machine (SVM), random forest (RF) and classic partial least squares (PLS) to predict different soil properties of these soils. Comparing the four models, we noticed that their performance was quite similar for MIR overall, while NIR achieved better results with a PLS model for our dataset. PLS coupled with MIR showed a better performance for soil parameters, such as total organic carbon (TOC), total nitrogen (TN), cation exchange capacity (CEC) and clay (R-squared of 0.9, 0.81, 0.80, and 0.84) when compared with NIR (R-squared of 0.85, 0.72, 0.81 and 0.68). However, using either MIR or NIR spectroscopy, PLS predictions for bulk density (BD) and sand content were not accurate. The variable importance analysis based on the PLS model successfully estimated the relative contribution of wavelengths influencing soil property predictions most. Overall, TOC, TN, CEC and clay mineral predictions are closely related to the occurrence of specific spectral bands in the MIR region. For example, wavelengths at 2978 and 1761 cm -1 for TOC and TN, as well as at 3064 cm -1 for CEC, were selected as the most influential predictor variables. We demonstrated that MIR spectroscopy is a powerful tool for more extensive monitoring in soils of the northern cold climate region; however, NIR could be utilized for rapid estimates when the highest accuracy is not essential.

54 ENVIRONMENTAL SCIENCES↗