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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 901 records · Page 50

The determination of measures of software reliability

Measurement of software reliability was carried out during the development of data base software for a multi-sensor tracking system. The failure ratio and failure rate were found to be consistent measures. Trend lines could be established from these measurements that provide good visualization of the progress on the job as a whole as well as on individual modules. Over one-half of the observed failures were due to factors associated with the individual run submission rather than with the code proper. Possible application of these findings for line management, project managers, functional management, and regulatory agencies is discussed. Steps for simplifying the measurement process and for use of these data in predicting operational software reliability are outlined.

Maxwell, F. D.↗

Extend an innovative HPC-Compatible Multiple Temporal-spatial Resolution Concurrent Finite Element Modeling Approach to Guide Laser Powder Bed Fusion Additive

Laser power bed fusing (PBF) additive manufacturing is a key enabling technology to manufacture highly complex and integrated automotive structures. However, the geometric complexity of PBF-AM technique also leads to highly non-uniform heating and cooling rate in the manufactured part, which may cause flaw formation and produce excessive and nonuniform residual stresses, which increase quality uncertainties and manufacture issues, leading to increases in cost and energy consumption in the form of rejected parts. In this research project, we developed an innovative Multi-Spatial-Temporal-Resolution Finite Element (MUST-FE) method and completed the corresponding high performance computation (HPC) platform-based in-house code, which enables high accuracy prediction of temperature and residual stress fields for component-scale PBF-AM manufacture in efficient computation time. The MUST-FE model is calibrated and validated with a “2D pad” AlSi10Mg experiments by matching the melt pool shape and dimension, and with a “XY-cross” AlSi10Mg experiment by matching the thermal distortion and residual stress. The innovative multi-resolution and concurrent modeling approach adopted in this code ensures accuracy and computational efficiency, which will enable energy-efficient and high-yield, low-cost manufacturing of optimized, qualifiable automotive structures and contribute towards reaching technical targets outlined in AMO’s Program Plan to develop additive manufacturing systems that deliver consistently reliable parts with predictable properties.

36 MATERIALS SCIENCE↗

A Bayesian Framework for Reliability Analysis of Spacecraft Deployments

Deployable subsystems are essential to mission success of most spacecraft. These subsystems enable critical functions including power, communications and thermal control. The loss of any of these functions will generally result in loss of the mission. These subsystems and their components often consist of unique designs and applications for which various standardized data sources are not applicable for estimating reliability and for assessing risks. In this study, a two stage sequential Bayesian framework for reliability estimation of spacecraft deployment was developed for this purpose. This process was then applied to the James Webb Space Telescope (JWST) Sunshield subsystem, a unique design intended for thermal control of the Optical Telescope Element. Initially, detailed studies of NASA deployment history, "heritage information", were conducted, extending over 45 years of spacecraft launches. This information was then coupled to a non-informative prior and a binomial likelihood function to create a posterior distribution for deployments of various subsystems uSing Monte Carlo Markov Chain sampling. Select distributions were then coupled to a subsequent analysis, using test data and anomaly occurrences on successive ground test deployments of scale model test articles of JWST hardware, to update the NASA heritage data. This allowed for a realistic prediction for the reliability of the complex Sunshield deployment, with credibility limits, within this two stage Bayesian framework.

Evans, John W.↗

Estimating reaction parameters in mechanism-enabled population balance models of nanoparticle size distributions: A Bayesian inverse problem approach

In order to quantitatively predict nano- as well as other particle-size distributions, one needs to have both a mathematical model and estimates of the parameters that appear in these models. Here, we show how one can use Bayesian inversion to obtain statistical estimates for the parameters that appear in recently derived mechanism-enabled population balance models (ME-PBM) of nanoparticle growth. The Bayesian approach addresses the question of “how well do we know our parameters, along with their uncertainties?.” The results reveal that Bayesian inversion statistical analysis on an example, prototype $\mathrm{lr(0)_n}$ nanoparticle formation system allows one to estimate not just the most likely rate constants and other parameter values, but also their SDs, confidence intervals, and other statistical information. Moreover, knowing the reliability of the mechanistic model's parameters in turn helps inform one about the reliability of the proposed mechanism, as well as the reliability of its predictions. Importantly, the paper can also be seen as a tutorial with the additional goal of achieving a “Gold Standard” Bayesian inversion ME-PBM benchmark that others can use as a control to check their own use of this methodology for other systems of interest throughout nature. Overall, the results provide strong support for the hypothesis that there is substantial value in using a Bayesian inversion methodology for parameter estimation in particle formation systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Interpretation of lunar and planetary electromagnetic scattering using the full wave solutions

Bistatic radar experiments carried out during the Apollo 14, 15, and 16 missions provide a very useful data set with which to compare theoretical models and experimental data. Vesecky, et al. report that their model for near grazing angles compares favorably with experimental data. However, for angles of incidence around 80 degrees, all the analytical models considered by Vesecky, et al. predict values for the quasi-specular cross sections that are about half the corresponding values taken from the Apollo 16 data. In this work, questions raised by this discrepancy between the reported analytical and experimental results are addressed. The unified full wave solutions are shown to be in good agreement with the bistatic radar taken during Apollo 14 and 16 missions. Using the full wave approach, the quasi-specular contributions to the scattered field from the large scale surface roughness as well as the diffuse Bragg-like scattering from the small scale surface roughness are accounted for in a unified self-consistent manner. Since the full wave computer codes for the scattering cross sections contain ground truth data only, it is shown how it can be reliably used to predict the rough surface parameters of planets based on the measured data.

Bahar, E.↗

How threshold effects in spectroscopic factors influence heavy-ion knockout reactions

A two-decade-old puzzle in heavy-ion one-nucleon knockout reactions is the strong correlation between the reduction factor R S = σ exp /σ t h and the Fermi surface asymmetry ΔS. Theoretical cross sections typically rely on spectroscopic factors (SFs) from shell model (SM) calculations, which neglect continuum coupling effects. Here, we employ the Gamow shell model (GSM), which explicitly incorporates continuum coupling, to compute SFs for p-shell nuclei and predict corresponding theoretical cross sections. Systematic calculations demonstrate that using GSM-derived SFs substantially reduces discrepancies between theoretical and experimental results. This improvement is particularly significant for deeply bound nucleon knockout in nuclei near the dripline, where traditional SM-based calculations fall short. As a result, using GSM SFs, the ratio R s exhibits no pronounced dependence on ΔS. Furthermore, both the ratio of GSM SFs to SM SFs and their corresponding reaction cross sections ratios exhibit a strong ΔS dependence. We have also compared GSM SFs and cross sections with those from the no-core shell model calculations, giving a similar pronounced sensitivity to ΔS. Detailed analysis attributes these correlations to threshold effects for SFs in weakly bound systems. Overall, incorporating continuum coupling via GSM enhances the reliability of SF predictions for exotic, weakly bound nuclei and provides key insights toward resolving the enduring puzzle in heavy-ion knockout reactions from a nuclear structure perspective.

Gamow shell model↗

Full-Coverage High-Resolution Daily PM(sub 2.5) Estimation using MAIAC AOD in the Yangtze River Delta of China

Satellite aerosol optical depth (AOD) has been used to assess population exposure to fine particulate matter (PM (sub 2.5)). The emerging high-resolution satellite aerosol product, Multi-Angle Implementation of Atmospheric Correction(MAIAC), provides a valuable opportunity to characterize local-scale PM(sub 2.5) at 1-km resolution. However, non-random missing AOD due to cloud snow cover or high surface reflectance makes this task challenging. Previous studies filled the data gap by spatially interpolating neighboring PM(sub 2.5) measurements or predictions. This strategy ignored the effect of cloud cover on aerosol loadings and has been shown to exhibit poor performance when monitoring stations are sparse or when there is seasonal large-scale missngness. Using the Yangtze River Delta of China as an example, we present a Multiple Imputation (MI) method that combines the MAIAC high-resolution satellite retrievals with chemical transport model (CTM) simulations to fill missing AOD. A two-stage statistical model driven by gap-filled AOD, meteorology and land use information was then fitted to estimate daily ground PM(sub 2.5) concentrations in 2013 and 2014 at 1 km resolution with complete coverage in space and time. The daily MI models have an average R(exp 2) of 0.77, with an inter-quartile range of 0.71 to 0.82 across days. The overall Ml model 10-fold cross-validation R(exp 2) (root mean square error) were 0.81 (25 gm(exp 3)) and 0.73 (18 gm(exp 3)) for year 2013 and 2014, respectively. Predictions with only observational AOD or only imputed AOD showed similar accuracy.Comparing with previous gap-filling methods, our MI method presented in this study performed bette rwith higher coverage, higher accuracy, and the ability to fill missing PM(sub 2.5) predictions without ground PM(sub 2.5) measurements. This method can provide reliable PM(sub 2.5)predictions with complete coverage that can reduce biasin exposure assessment in air pollution and health studies.

PM2.5↗

Uncertainty quantification for deep learning in particle accelerator applications

With the advent of increased computational resources and improved algorithms, machine learning-based models are being increasingly applied to complex problems in particle accelerators. However, such data-driven models may provide overly confident predictions with unknown errors and uncertainties. For reliable deployment of machine learning models in high-regret and safety-critical systems such as particle accelerators, estimates of prediction uncertainty are needed along with accurate point predictions. In this investigation, we evaluate Bayesian neural networks (BNN) as an approach that can provide accurate predictions along with reliably quantified uncertainties for particle accelerator problems, and compare their performance with bootstrapped ensembles of neural networks. We select three accelerator setups for this evaluation: a storage ring, a photoinjector, and a linac. The problems span different data volumes and dimensionalities (e.g., scalar predictions as well as image outputs). It is found that BNN provide accurate predictions of the mean along with reliable estimates of predictive uncertainty across the test cases. In this vein, BNN may offer an attractive alternative to deterministic deep learning tools to generate accurate predictions with quantified uncertainties in particle accelerator applications.

43 PARTICLE ACCELERATORS↗

A semi-empirical NO x model for LES in pulverized coal air-staged combustion

Numerical simulation of pulverized coal combustion with the large eddy simulation (LES) method can provides important instructions on the design optimization of boilers. Because of its huge computational cost, a simple but reliable NO x prediction model is required in LES. Through the air-staged combustion experiments of six kinds of coals which conducted in an electric heated down-fired furnace (DFF), the relationship between NO x reduction and CO+H 2 generation in the fuel-rich zone was identified. Based on this observation, a semi-empirical modeling strategy was proposed: instead of CHi which is difficult to calculate, the concentration of CO+H 2 is used to quantify NO homogeneous reduction. An integrated NO x prediction model was proposed and implemented into LES simulation. Here, the results proved the new model can accurately predict different NO x evolution characteristics under various conditions. Furthermore, the comparison indicated the LES method performs better on NO x prediction than the RANS method, especially in the area where the turbulent fluctuation is relatively stronger.

97 MATHEMATICS AND COMPUTING↗

Physical solvents and techno-economic analysis for pre-combustion CO 2 capture: A review

In this manuscript we review the use, development, and economic performance of physical solvents for pre-combustion CO 2 capture from high pressure H 2 rich syngas streams. Commercially available physical solvents are presented, followed by an assessment of the ideal properties that are important for development of novel solvents for CO 2 capture from high-pressure syngas streams. To compare the technical and economic performance of traditional and novel physical solvents, a review of the methods, assumptions and models used in techno-economic analysis (TEA) studies was conducted. It was found that, although some novel solvents show promising technical performance in the laboratory (e.g., high CO 2 absorption capacity and low vapor pressure), other issues (e.g., solvent viscosity and cost) may limit their industrial applications. Process simulations were useful tools for modeling the technical performance of processes using traditional and novel solvents. However, model predictions are most reliable when the methods and correlations used to develop the process simulation are validated with representative experimental data, in particular highly accurate baseline models are required for fair comparison among physical solvents. The key inputs and assumptions in pre-combustion CO 2 capture TEAs have also been summarized. Some studies showed that the promising technical performance of novel physical solvents can be offset by the high and often unknown costs of these solvents. Future development of novel physical solvents for pre-combustion CO 2 capture will benefit from more studies that conduct in-depth techno-economic analysis, specifically with validated process simulations and transparent economic models.

42 ENGINEERING↗

Evaluating the effect of meso/submesoscale current–wave interactions on wave energy resource characterization at northeast U.S. coast

Wave energy is a promising renewable resource, but accurate assessment is difficult in regions with strong currents due to wave–current interactions (WCI). Here, this study develops a two-way coupled WCI model within the Coupled Ocean Atmosphere Wave Sediment Transport (COAWST) framework at 2 km resolution to improve wave energy characterization along the northeastern U.S. coast, including the Mid-Atlantic Bight and Gulf of Maine. The model integrates WaveWatchIII (WWIII) and the Regional Ocean Modeling System (ROMS) to enhance wave hindcasting by accounting for Doppler-shift, refraction, and nonlinear energy exchanges. Validation against buoy and satellite observations confirms model accuracy. Analysis shows that Doppler-shifting can alter wave power density by over 20%, while strong current gradients and shear distort wave crests via focusing/defocusing and stretching/squeezing, modifying wave direction and frequency. These processes together can induce wave power fluctuations of up to 40% on synoptic scales. Applying a 2.5 MW Ocean Energy Converter power matrix shows that WCI may change harvested energy by up to 100% in shallow-waters and 60% in deep-waters. These results underscore the importance of incorporating nonlinear WCI for reliable wave climate predictions and resource assessments in energetic coastal regions.

doppler-shift↗

A Generation-Storage Coordination Dispatch Strategy for Power System Based on Causal Reinforcement Learning

In the backdrop of global energy transformation, power systems integrating high proportions of renewable energy sources are facing unprecedented challenges in operational stability and dispatch efficiency. To address these challenges, this study introduces a generation-storage coordination real-time dispatch strategy based on Causal Power System Dynamic Reinforcement Learning (CPSDRL). Diverging from traditional reinforcement learning approaches, CPSDRL innovatively incorporates causal inference within the state prediction model - the crux of model-based reinforcement learning - thereby establishing the Power Causal Dynamic Model (PCDM). Assisted by the prior knowledge of power systems, the model significantly enhances prediction accuracy and reliability through a two-stage training process. Utilizing PCDM, this study further applies a direct policy search algorithm to optimize the real-time dispatch strategy. Experimental results indicate that the proposed method improves the stability of generation-storage coordination real-time dispatch and exhibits competitive advantages in sample efficiency and computational speed, compared to traditional model-based and model-free reinforcement learning algorithms. This method is expected to enhance the practicality and adaptability of causal reinforcement learning techniques in power system scheduling and control.

causal reinforcement learning↗

Methodology for the development of empirical models relating 13C NMR spectral features to fuel properties

Effective formulation of new gasoline or diesel fuels for internal combustion engines would benefit from the development of reliable models for predicting key fuel properties based on a set of molecular descriptors obtained from a single measurement. This is particularly relevant in the case of renewable fuels, where the available fuel sample quantity may be limited. In this work, we present a statistically-based methodology for building empirical models to predict multiple properties from one-dimensional 13C nuclear magnetic resonance (NMR) spectra measured on around 200 microliters of a liquid fuel. NMR spectra contain information about the molecular composition of a sample and the carbon types and molecular substructures therein. Our approach uses this information to build sparse, interpretable models, where the predicted properties are linked to specific molecular features. The approach takes into consideration the constrained nature of the features making up the one-dimensional NMR spectrum, which, after standardization, represent a relative fuel composition. We point to the limitations in interpretability that arise when building this type of empirical predictive model and suggest how these limitations may be diminished. Among the many properties important for maximizing engine performance and minimizing emissions, we build models that predict derived cetane number and distillation temperatures as these are of particular interest because of their links to fuel economy, drivability, and engine-out emissions. Results suggest that the properties of interest may be impacted by only a few of the 27 13C NMR regions represented in the data, pointing to new directions for further testing in the development of improved fuels.

predictive models, biofuels., NMR Analysis↗

A Review of Computational Models for the Flow of Milled Biomass Part I: Discrete-Particle Models

Biomass is a renewable and sustainable energy resource. Current design of biomass handling and feeding equipment leverage both experiments and numerical modeling. This paper reviews the state-of-the-art discrete element methods (DEM) for the flow of milled biomass (Part I), accompanied by a comprehensive review on continuum-based computational models (Part II). The present review on DEM is primarily focused on the features and suitability of various particle shape models for different types of milled biomass because particle shape is the predominant attribute controlling the flow behavior of complex-shaped granular material. The general strengths and weaknesses in the applicability of those models for the milled biomass modeling are summarized. In particular, comments are provided to balance the numerical model capabilities and the computational cost for the development of DEM models. To our best knowledge, this is the first-of-its-kind review on DEM specifically for biomass. Our study indicates that the current DEM models require further development, calibration, and validation based on a deep understanding of biomass particle contact mechanics and experimental data support before they can be reliably used for predictive simulations in handling and feeding systems.

42 ENGINEERING↗

Projecting Large Fires in the Western US With an Interpretable and Accurate Hybrid Machine Learning Method

More frequent and widespread large fires are occurring in the western United States (US), yet reliable methods for predicting these fires, particularly with extended lead times and a high spatial resolution, remain challenging. In this study, we proposed an interpretable and accurate hybrid machine learning (ML) model, that explicitly represented the controls of fuel flammability, fuel availability, and human suppression effects on fires. The model demonstrated notable accuracy with a F 1 -score of 0.846 ± 0.012, surpassing process-driven fire danger indices and four commonly used ML models by up to 40% and 9%, respectively. More importantly, the ML model showed remarkably higher interpretability relative to other ML models. Specifically, by demystifying the “black box” of each ML model using the explainable AI techniques, we identified substantial structural differences across ML fire models, even among those with similar accuracy. The relationships between fires and their drivers, identified by our model, were aligned closer with established fire physical principles. The ML structural discrepancy led to diverse fire predictions and our model predictions exhibited greater consistency with actual fire occurrence. With the highly interpretable and accurate model, we revealed the strong compound effects from multiple climate variables related to evaporative demand, energy release component, temperature, and wind speed, on the dynamics of large fires and megafires in the western US. Our findings highlight the importance of assessing the structural integrity of models in addition to their accuracy. They also underscore the critical need to address the rise in compound climate extremes linked to large wildfires.

54 ENVIRONMENTAL SCIENCES↗

Predicting strength distributions of MEMS structures using flaw size and spatial density

The populations of flaws in individual layers of microelectromechanical systems (MEMS) structures are determined and verified using a combination of specialized specimen geometry, recent probabilistic analysis, and topographic mapping. Strength distributions of notched and tensile bar specimens are analyzed assuming a single flaw population set by fabrication and common to both specimen geometries. Both the average spatial density of flaws and the flaw size distribution are determined and used to generate quantitative visualizations of specimens. Scanning probe-based topographic measurements are used to verify the flaw spacings determined from strength tests and support the idea that grain boundary grooves on sidewalls control MEMS failure. The findings here suggest that strength controlling features in MEMS devices increase in separation, i.e., become less spatially dense, and decrease in size, i.e., become less potent flaws, as processing proceeds up through the layer stack. The method demonstrated for flaw population determination is directly applicable to strength prediction for MEMS reliability and design.

Instruments & Instrumentation↗

Symmetric carbon tetramers forming spin qubits in hexagonal boron nitride

Abstract Point defect quantum bits in semiconductors have the potential to revolutionize sensing at atomic scales. Currently, vacancy-related defects are at the forefront of high spatial resolution and low-dimensional sensing. On the other hand, it is expected that impurity-related defect structures may give rise to new features that could further advance quantum sensing in low dimensions. Here, we study the symmetric carbon tetramer clusters in hexagonal boron nitride and propose them as spin qubits for sensing. We utilize periodic-DFT and quantum chemistry approaches to reliably and accurately predict the electronic, optical, and spin properties of the studied defect. We show that the nitrogen-centered symmetric carbon tetramer gives rise to spin state-dependent optical signals with strain-sensitive intersystem crossing rates. Furthermore, the weak hyperfine coupling of the defect to their spin environments results in a reduced electron spin resonance linewidth that can enhance sensitivity.

Chemistry↗

Explaining System-Level Prognostics with Established Machine Learning Methods

System-level prognostics is crucial for ensuring reliability and enabling predictive maintenance in complex systems with interconnected components. This study presents a framework that integrates data-driven methods to predict the remaining useful life (RUL) of a subsystem under multiple and concurrent faults within a nuclear power plant system with explainable artificial intelligence (XAI). A nuclear power plant (NPP) operation was simulated to model the degradation behavior of NPP components, and four machine learning models—Gradient Boosting Regressor (GBR), Support Vector Regressor (SVR), Fully Connected Neural Network (FCNN), and Long Short-Term Memory (LSTM)—were evaluated for prognostics with a novel system RUL parameter. The LSTM model demonstrated potential superior repeatability, while SHAP (SHapley Additive exPlanations) for explainability provided consistent and trustworthy global explanations. In contrast, LIME (Local Interpretable Model-agnostic Explanations) offered localized interpretability but showed reduced stability for sequential data. Key findings include the interplay between component-level degradation and system-wide performance, with LSTM effectively capturing these dynamics through sequence-level predictions. The XAI techniques enhanced transparency by identifying critical features influencing model predictions and aligning with domain knowledge. Furthermore, this framework has significant implications for improving trust and understanding in predictive maintenance, particularly in safety-critical industries like nuclear energy.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗