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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 631 records · Page 35

Reliable machine prognostic health management in the presence of missing data

Prognostics and health management enables the prediction of future degradation and remaining useful life (RUL) for in-service systems based on historical and contemporary data, showing promise for many practical applications. One major challenge for prognostics is the common occurrence of missing values in time-series data, often caused by disruptions in sensor communication or hardware/software failures. Another major concern is that the sufficient prior knowledge of critical component degradation with a clear failure threshold is often not readily available in practice. These issues can significantly hinder the application of advanced signal and data analysis methods and consequently degrade the health management performance. In this article, we propose a novel data-driven framework that is capable of providing accurate and reliable predictions of degradation and RUL. In this approach, one-hot health state indicators are appended to the historical time series so that the model learns end-of-life automatically. A modified gate recurrent unit based variational autoencoder is employed in generative adversarial networks to model the temporal irregularity of the incomplete time series. Furthermore, experiments on multivariate time-series datasets collected from real-world aeroengines verify that significant performance improvement can be achieved using the proposed model for robust long-term prognostics.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

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↗

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↗

A review of dark fermentative hydrogen production from biodegradable municipal waste fractions

Highlights: ► A large number of factors affect fermentative hydrogen production. ► Harmonization and systematic comparison of results from different literature sources are needed. ► More than 80 publications on H{sub 2} production from food waste and OFMSW have been examined. ► Experimental data from the reviewed literature were analyzed using statistical tools. ► For a reliable assessment of the process performance, the use of multiple parameters appears to be recommended. - Abstract: Hydrogen is believed to play a potentially key role in the implementation of sustainable energy production, particularly when it is produced from renewable sources and low energy-demanding processes. In the present paper an attempt was made at critically reviewing more than 80 recent publications, in order to harmonize and compare the available results from different studies on hydrogen production from FW and OFMSW through dark fermentation, and derive reliable information about process yield and stability in view of building related predictive models. The review was focused on the effect of factors, recognized as potentially affecting process evolution (including type of substrate and co-substrate and relative ratio, type of inoculum, food/microorganisms [F/M] ratio, applied pre-treatment, reactor configuration, temperature and pH), on the fermentation yield and kinetics. Statistical analysis of literature data from batch experiments was also conducted, showing that the variables affecting the H{sub 2} production yield were ranked in the order: type of co-substrate, type of pre-treatment, operating pH, control of initial pH and fermentation temperature. However, due to the dispersion of data observed in some instances, the ambiguity about the presence of additional hidden variables cannot be resolved. The results from the analysis thus suggest that, for reliable predictive models of fermentative hydrogen production to be derived, a high level of consistency between data is strictly required, claiming for more systematic and comprehensive studies on the subject.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

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↗

Compressively strained SiGe band-to-band tunneling model calibration based on p-i-n diodes and prospect of strained SiGe tunneling field-effect transistors

Band-to-band tunneling parameters of strained indirect bandgap materials are not well-known, hampering the reliability of performance predictions of tunneling devices based on these materials. The nonlocal band-to-band tunneling model for compressively strained SiGe is calibrated based on a comparison of strained SiGe p-i-n tunneling diode measurements and doping-profile-based diode simulations. Dopant and Ge profiles of the diodes are determined by secondary ion mass spectrometry and capacitance-voltage measurements. Theoretical parameters of the band-to-band tunneling model are calculated based on strain-dependent properties such as bandgap, phonon energy, deformation-potential-based electron-phonon coupling, and hole effective masses of strained SiGe. The latter is determined with a 6-band k·p model. The calibration indicates an underestimation of the theoretical electron-phonon coupling with nearly an order of magnitude. Prospects of compressively strained SiGe tunneling transistors are made by simulations with the calibrated model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Design for reliability of BEoL and 3-D TSV structures – A joint effort of FEA and innovative experimental techniques

Copper-TSVs for 3D-IC-integration generate novel challenges for reliability analysis and prediction, e.g. the need to master multiple failure criteria for combined loading including residual stress, interface delamination, cracking and fatigue issues. So, the thermal expansion mismatch between copper and silicon leads to a stress situation in silicon surrounding the TSVs which is influencing the electron mobility and as a result the transient behavior of transistors. Furthermore, pumping and protrusion of copper is a challenge for Back-end of Line (BEoL) layers of advanced CMOS technologies already during manufacturing. These effects depend highly on the temperature dependent elastic-plastic behavior of the TSV-copper and the residual stresses determined by the electro deposition chemistry and annealing conditions. That’s why the authors pushed combined simulative/experimental approaches to extract the Young’s-modulus, initial yield stress and hardening coefficients in copper-TSVs from nanoindentation experiments, as well as the temperature dependent initial yield stress and hardening coefficients from bow measurements due to electroplated thin copper films on silicon under thermal cycling conditions. A FIB trench technique combined with digital image correlation is furthermore used to capture the residual stress state near the surface of TSVs. The extracted properties are discussed and used accordingly to investigate the pumping and protrusion of copper-TSVs during thermal cycling. Moreover, the cracking and delamination risks caused by the elevated temperature variation during BEoL ILD deposition are investigated with the help of fracture mechanics approaches.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

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↗

Corrosion rate of carbon steel in carbonated concrete – A critical review

Reinforced concrete with lower environmental footprint (lower CO{sub 2} emission) can be obtained by reducing the clinker content in the cements. As the carbonation of concrete is faster, corrosion of steel in carbonated concrete during the propagation phase is becoming important both for science and practice. The present literature review summarizes the state of the art, reporting corrosion rate data for a broad range of cement types, w/b ratios and environmental conditions. Correlations between corrosion rate and the main influencing parameters are elaborated and discussed. It confirms that the corrosion rate of steel in carbonated concrete is not under ohmic control. More important are the degree of pore saturation and the effective steel area in contact with water filled pores. It also emerges that the new blended cements have to be systematically studied with respect to the corrosion behavior of steel in carbonated concrete in order to make reliable service life prediction.

36 MATERIALS SCIENCE↗

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↗

Applying uncertainty quantification to multiphase flow computational fluid dynamics

Multiphase computational fluid dynamics plays a major role in design and optimization of fossil fuel based reactors. There is a growing interest in accounting for the influence of uncertainties associated with physical systems to increase the reliability of computational simulation based engineering analysis. The U.S. Department of Energy's National Energy Technology Laboratory (NETL) has recently undertaken an initiative to characterize uncertainties associated with computer simulation of reacting multiphase flows encountered in energy producing systems such as a coal gasifier. The current work presents the preliminary results in applying non-intrusive parametric uncertainty quantification and propagation techniques with NETL's open-source multiphase computational fluid dynamics software MFIX. For this purpose an open-source uncertainty quantification toolkit, PSUADE developed at the Lawrence Livermore National Laboratory (LLNL) has been interfaced with MFIX software. In this study, the sources of uncertainty associated with numerical approximation and model form have been neglected, and only the model input parametric uncertainty with forward propagation has been investigated by constructing a surrogate model based on data-fitted response surface for a multiphase flow demonstration problem. Monte Carlo simulation was employed for forward propagation of the aleatory type input uncertainties. Several insights gained based on the outcome of these simulations are presented such as how inadequate characterization of uncertainties can affect the reliability of the prediction results. Also a global sensitivity study using Sobol' indices was performed to better understand the contribution of input parameters to the variability observed in response variable.

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↗

Live attenuated vaccines: Historical successes and current challenges

Live attenuated vaccines against human viral diseases have been amongst the most successful cost effective interventions in medical history. Smallpox was declared eradicated in 1980; poliomyelitis is nearing global eradication and measles has been controlled in most parts of the world. Vaccines function well for acute diseases such as these but chronic infections such as HIV are more challenging for reasons of both likely safety and probable efficacy. The derivation of the vaccines used has in general not been purely rational except in the sense that it has involved careful clinical trials of candidates and subsequent careful follow up in clinical use; the identification of the candidates is reviewed. - Highlights: • Live vaccines against human diseases caused by viruses have been very successful. • They have been developed by empirical clinical studies and problems identified in later use. • It can be difficult to balance ability to cause disease and ability to immunise for a strain. • There is currently no reliable basis for predicting success from pure virological studies. • Vaccinia, which eradicated smallpox, is the paradigm for all successes and issues.

60 APPLIED LIFE SCIENCES↗

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↗