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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Tsuchinoko v1.0.0

Tsuchinoko is a Qt application for adaptive experiment execution and tuning. Live visualizations show details of measurements, and provide feedback on the adaptive engine's decision-making process. The parameters of the adaptive engine can also be tuned live to explore and optimize the search procedure. While Tsuchinoko is designed to allow custom adaptive engines to drive experiments, the gpCAM engine is a featured inclusion. This tool is based on a flexible and powerful Gaussian process regression at the core. A Tsuchinoko system includes 4 distinct components: the GUI client, an adaptive engine, and execution engine, and a core service. These components are separable to allow flexibility with a variety of distributed designs.

Pandolfi, Ronald↗
NASA NTRSDate not supplied

Adaptive Learning for Reliability Analysis using Support Vector Machines

A novel algorithm is presented for adaptive learning of an unknown function that separates two regions of a domain.In the context of reliability analysis these two regions represent the failure domain, where a set of constraints or requirements are violated, and a safe domain where they are satisfied. The Limit State Function (LSF) separates these two regions. Evaluating the constraints for a given parameter point requires the evaluation of a computational model that may well be expensive. For this reason we wish to construct a meta-model that can estimate the LSFas accurately as possible, using only a limited amount of training data. This work presents an adaptive strategy employing a Support Vector Machine (SVM) as a meta-model to provide a semi-algebraic approximation of the LSF.We describe an optimization process that is used to select informative parameter points to add to training data at each iteration to improve the accuracy of this approximation. A formulation is introduced for bounding the predictions of the meta-model; in this way we seek to incorporate this aspect of Gaussian Process Models (GPMs) within anSVM meta-model. Finally, we apply our algorithm to two benchmark test cases, demonstrating performance that is comparable with, if not superior, to a standard technique for reliability analysis that employs GPMs

Adaptive learning↗
NASA NTRS1975

A non-Gaussian model of continuous atmospheric turbulence proposed for use in aircraft design

This paper describes a statistical model proposed for use in forecasting vehicle responses to stationary continuous atmospheric turbulence. The model is suggested by the observed patchy character of turbulence, and differs from models now in use in that it does not assume the gust velocity to be a Gaussian process. For simplicity only the vertical gust component is considered here. The validity of the proposed model is established through comparison with published data. This comparison shows that the model is in better agreement with observed gust velocity probability distributions and exceedance frequencies than is the widely used Gaussian model, especially insofar as high velocity gusts are concerned. A method of applying the proposed model to the determination of vehicle responses is developed. It is shown that response probability distributions as well as exceedance frequencies can be derived from the eigenvalues and eigenfunction of certain unsymmetric kernels.

Reeves, P. M.↗
DOE OSTI2026

Kinetics Modeling and Reactor Design Study of Glucose-to-Terpenes Cell-Free Conversion

Cell-free systems offer many advantages over traditional biological conversion by eliminating biological growth constraints. It also offers easy manipulation and finetuning of the reaction conditions for each individual enzyme. The conversion of cellulosic glucose to Limonene, a terpene, is a promising pathway for producing fuels and chemicals. Recent advances in developing cell-free systems focuses on bench scale optimization of terpene yield and to demonstrate its feasibility towards commercialization [1,2]. There is significant knowledge gap regarding reaction kinetics of these cell-free systems to further study how it will perform at larger scale. We present here, our studies on reaction kinetics and reactor design implications of cell-free glucose to Limonene conversion to facilitate the further development and commercialization of this process. We developed a novel kinetic model based on the metabolic-network structure of the cell-free system with multi-substrate reversible Michaelis-Menten rate law. To estimate kinetic parameters for this system of rate equations, we employed Bayesian optimization to perform global search with the assistance of gaussian processes to balance exploration and exploitation. The model parameters estimated showed good results compared with experimental data. The estimated parameters were used to perform sensitivity analysis. We found that Hexokinase is one of the most critical enzymes that affect the conversion of the glucose. We also observed that abundance of co-factors is also critical to the conversion of glucose to limonene. We investigated packed bed reactors with enzymes immobilized on the surface of particles to convert glucose stream into Limonene for larger scale production. The reactor design such as particle size, enzyme loading, and flow rate are found to be critical for improving yields. [1] Dudley, Q.M., Nash, C.J. and Jewett, M.C., 2019. Synthetic Biology, 4(1), p.ysz003. [2] Korman, T.P., Opgenorth, P.H. and Bowie, J.U., 2017. Nature communications, 8(1), p.15526.

09 BIOMASS FUELS↗
DOE OSTI2022

Dark energy survey year 3 results: Cosmology with peaks using an emulator approach

ABSTRACT We constrain the matter density Ωm and the amplitude of density fluctuations σ8 within the ΛCDM cosmological model with shear peak statistics and angular convergence power spectra using mass maps constructed from the first three years of data of the Dark Energy Survey (DES Y3). We use tomographic shear peak statistics, including cross-peaks: peak counts calculated on maps created by taking a harmonic space product of the convergence of two tomographic redshift bins. Our analysis follows a forward-modelling scheme to create a likelihood of these statistics using N-body simulations, using a Gaussian process emulator. We take into account the uncertainty from the remaining, largely unconstrained ΛCDM parameters (Ωb, ns, and h). We include the following lensing systematics: multiplicative shear bias, photometric redshift uncertainty, and galaxy intrinsic alignment. Stringent scale cuts are applied to avoid biases from unmodelled baryonic physics. We find that the additional non-Gaussian information leads to a tightening of the constraints on the structure growth parameter yielding $S_8~\equiv ~\sigma _8\sqrt{\Omega _{\mathrm{m}}/0.3}~=~0.797_{-0.013}^{+0.015}$ (68 per cent confidence limits), with a precision of 1.8 per cent, an improvement of 38 per cent compared to the angular power spectra only case. The results obtained with the angular power spectra and peak counts are found to be in agreement with each other and no significant difference in S8 is recorded. We find a mild tension of $1.5 \, \sigma$ between our study and the results from Planck 2018, with our analysis yielding a lower S8. Furthermore, we observe that the combination of angular power spectra and tomographic peak counts breaks the degeneracy between galaxy intrinsic alignment AIA and S8, improving cosmological constraints. We run a suite of tests concluding that our results are robust and consistent with the results from other studies using DES Y3 data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Data Mining for Faster, Interpretable Solutions to Inverse Problems:A Case Study Using Additive Manufacturing

Solving inverse problems, where we nd the input values that result in desired values of outputs, can be challenging. The solution process is often computationally expensive and it can be di cult to interpret the solution in high-dimensional input spaces. In this paper, we use a problem from additive manufacturing to address these two issues with the intent of making it easier to solve inverse problems and exploit their results. First, focusing on Gaussian process surrogates that are used to solve inverse problems, we describe how a simple modi cation to the idea of tapering can substantially speed up the surrogate without losing accuracy in prediction. Second, we demonstrate that Kohonen self-organizing maps can be used to visualize and interpret the solution to the inverse problem in the high-dimensional input space. For our data set, as not all input dimensions are equally important, we show that using weighted distances results in a better organized map that makes the relationships among the inputs obvious

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Prediction of dislocation - grain boundary interactions in FCC aluminum bicrystals using a modified continuum criterion and machine learning methods

Mechanical properties of metals such as strength and toughness are strongly correlated to complex interactions between various defects in the crystalline structure. While elementary interactions between these defects have been investigated using recent micro- and nano-characterization techniques, understanding of the detailed interaction mechanisms has hardly been obtained. To understand defect-driven plasticity at various time and length scales, it is necessary to formulate a general guideline to predict both the interaction type (transmission or reflection) and the dislocation's subsequent slip system after the interaction. Many criteria based on the geometric alignment of the defects have been developed to predict this phenomenon, but these have yet to be found to be accurate when applied to general data sets of grain boundaries (GBs). With this motivation, we conduct a systematic study using molecular dynamics (MD) models of bicrystals to analyze defect interaction process between a prismatic dislocation loop and eleven different grain boundaries of the following character: three tilt, three twist, and five mixed. Based on the MD observations, two new prediction methods are developed: the first is a new data-driven parametric score function based on the classical geometric criteria, and the second is by applying Gaussian process machine learning methods to find the probability distribution of a hidden function. In conclusion, the proposed data-driven prediction methods could pave a new way to predict the unit interaction of dislocations with various GBs, which could show much higher accuracy compared to pre-existing geometric criteria.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Optimization of a cyclone using MFIX and Nodeworks

Video depicting the optimization process of a cyclone on NETL's chemical looping reactor (CLR) using MFIX and Nodeworks. MFIX is used to model the cyclone using PIC. Nodeworks is then used to generate proposed geometry changes using a Latin hypercube. Each design is simulated, with an objective value being computed based on the cyclone efficiency and pressure drop. A Gaussian Process surrogate model is then constructed from the objective values. This surrogate model is then used by a differential evolution optimization algorithm to identify the optimal cyclone design. Details published here: Weber, J., Fullmer, W., Gel, A., and Musser, J. (February 4, 2020). "Optimization of a Cyclone Using Multiphase Flow Computational Fluid Dynamics." ASME. J. Fluids Eng. March 2020; 142(3): 031111. https://doi.org/10.1115/1.4045952 OSTI: https://www.osti.gov/pages/servlets/purl/1763893

cyclone↗
DOE OSTI2022

Analyzing Data Privacy for Edge Systems

Internet-of-Things (IoT)-based streaming applications are all around us. Currently, we are transitioning from IoT processing being performed on the cloud to the edge. While moving to the edge provides significant networking efficiency benefits, IoT edge computing creates significant data privacy concerns. We propose a methodology that can successfully privacy protect the continual data streams generated by sensors on the edge device. We implement local differential privacy on streaming data and incorporate Bayesian inference and Gaussian process to evaluate the privacy policy. We demonstrate our methodology on a real-world smart meter testbed and identify the optimal privacy protection settings.

Kotevska, Olivera↗
DOE OSTI2021

Manifold learning for coarse-graining atomistic simulations: Application to amorphous solids

In this work, we introduce a generalized machine learning framework to probabilistically parameterize upper-scale models in the form of nonlinear PDEs consistent with a continuum theory, based on coarse-grained atomistic simulation data of mechanical deformation and flow processes. The proposed framework utilizes a hypothesized coarse-graining methodology with manifold learning and surrogate-based optimization techniques. Coarse-grained high-dimensional data describing quantities of interest of the multiscale models are projected onto a nonlinear manifold whose geometric and topological structure is exploited for measuring behavioral discrepancies in the form of manifold distances. A surrogate model is constructed using Gaussian process regression to identify a mapping between stochastic parameters and distances. Derivative-free optimization is employed to adaptively identify a unique set of parameters of the upper-scale model capable of rapidly reproducing the system's behavior while maintaining consistency with coarse-grained atomic-level simulations. The proposed method is applied to learn the parameters of the shear transformation zone (STZ) theory of plasticity that describes plastic deformation in amorphous solids as well as coarse-graining parameters needed to translate between atomistic and continuum representations. We show that the methodology is able to successfully link coarse-grained microscale simulations to macroscale observables and achieve a high-level of parity between the models across scales.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Uncertainty quantification for Bayesian active learning in rupture life prediction of ferritic steels

Abstract Three probabilistic methodologies are developed for predicting the long-term creep rupture life of 9–12 wt%Cr ferritic-martensitic steels using their chemical and processing parameters. The framework developed in this research strives to simultaneously make efficient inference along with associated risk, i.e., the uncertainty of estimation. The study highlights the limitations of applying probabilistic machine learning to model creep life and provides suggestions as to how this might be alleviated to make an efficient and accurate model with the evaluation of epistemic uncertainty of each prediction. Based on extensive experimentation, Gaussian Process Regression yielded more accurate inference ( $$Pearson\;correlation\;coefficent> 0.95$$ P e a r s o n c o r r e l a t i o n c o e f f i c e n t > 0.95 for the holdout test set) in addition to meaningful uncertainty estimate (i.e., coverage ranges from 94 to 98% for the test set) as compared to quantile regression and natural gradient boosting algorithm. Furthermore, the possibility of an active learning framework to iteratively explore the material space intelligently was demonstrated by simulating the experimental data collection process. This framework can be subsequently deployed to improve model performance or to explore new alloy domains with minimal experimental effort.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2025

Extratropical Cloud Feedback Constrained by Cloud Sources and Sinks in Cyclones

Constraining cloud feedback in global climate models (GCMs) using observations is important for establishing accurate predictions of future climate. Uncertainty in shortwave cloud feedback (SW FB ) dominates uncertainty in total cloud feedback. Recent studies show a shift toward more positive extratropical SW FB in the latest generations of GCMs leading to the emergence of very high equilibrium climate sensitivity (ECS). In this study, we use precipitation efficiency and albedo susceptibility to constrain liquid water path (LWP) response to warming and SW FB in the Southern Ocean (SO; 50°–80°S). We analyze precipitation in extratropical cyclones (ECs) to learn about extratropical condensed water sink processes, combined with observations of clouds and moisture convergence, and use the analysis to better understand and constrain SW FB . We utilize a perturbed parameter ensemble (PPE) hosted in the Community Atmosphere Model, version 6 (CAM6), to provide a constraint on SW FB based on observations from Clouds and the Earth’s Radiant Energy System (CERES) and Multisensor Advanced Climatology of LWP (MAC-LWP). We apply Gaussian process regression to emulate the model response to all parameters perturbed in the PPE. Confronting the emulator output with observations provides a new estimated response of Earth to global warming. Furthermore, our new estimates of SO LWP reduce the PPE range by 66%–72%, which results in a shortwave cloud radiative effect estimated range that is 27%–34% less than the PPE range. Observations suggest a more positive SO SW FB than the Community Earth System Model, version 2 (CESM2), and consequently do not reject the high climate sensitivity GCMs emerging from the Coupled Model Intercomparison Project phase 6 (CMIP6).

Atmosphere↗
DOE OSTI2025

Multi-physics Topology OPtimization and Additive Manufacturing for High-temperature Heat Exchangers

This research significantly advances the understanding of high-temperature heat exchanger design through an integrated approach that combines topology optimization (TO), triply periodic minimal surface (TPMS) structures, additive manufacturing (AM) and thermohydraulic testing. Each of these components contributes uniquely to a unified, high-performance design, fabrication and testing workflow. Topology optimization serves as the foundation of the design methodology by providing a systematic way to determine the most effective material layout for separating hot and cold fluids while maximizing thermal performance. The researchers introduced a novel three-material optimization framework using two density fields to represent hot fluid, cold fluid, and solid domains. This approach enables automated discovery of optimal shapes and flow paths that cannot be intuitively designed, especially under constraints imposed by manufacturing technologies. Furthermore, constraints such as minimal wall thickness and overhang angles were embedded into the optimization process, ensuring that resulting designs are not only thermally efficient but also manufacturable using modern additive techniques. In parallel, the study delves into the use of Gyroid-based TPMS geometries for constructing the core of the heat exchanger. TPMS structures are known for their high surface area, excellent fluid mixing capabilities, and minimal pressure drop characteristics. The researchers applied a data-driven modeling framework using Heteroscedastic Sparse Gaussian Process Regression (HSGPR) combined with genetic algorithms. This allowed for the rapid evaluation and optimization of key geometric parameters such as frequency, iso-value, and phase shift. The result was a set of Gyroid structures tailored for high heat transfer and low flow resistance, demonstrating clear improvements over conventional straight-channel designs. After the designing process, additive manufacturing played a critical role by turning these highly complex, optimized geometries into physical components. Utilizing Laser Powder Bed Fusion (LPBF) with Haynes 282, the study demonstrated the feasibility of fabricating these heat exchangers at high precision. Post-processing methods, including dilation-erosion operations, were applied to ensure local features adhered to self-supporting constraints. The fabricated structures were then subjected to thermohydraulic testing under conditions representative of supercritical CO 2 Brayton cycles, validating the predicted performance and confirming the viability of the full design-to-fabrication pipeline. Finally, thermohydraulic testing across the above studies served as a crucial experimental validation of advanced heat exchanger. Under consistent high-temperature and high-pressure conditions using supercritical CO 2 , the testing demonstrated that both TO and Gyroid-based TPMS designs significantly outperformed conventional straight-channel HXs. The TO design achieved a 115% increase in UA and NTU and a 27.6% boost in gravimetric power density, while the data-driven optimized Gyroid design delivered a 166% increase in UA and NTU and improved effectiveness from 68.7% to 86.1%. These results validate the simulation models, confirm the manufacturability of complex geometries under AM constraints, and provide key insights into design-performance trade-offs, thereby advancing the development of high-efficiency, compact heat exchangers for extreme environments.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Uncertainty quantification for Multiphase-CFD simulations of bubbly flows: a machine learning-based Bayesian approach supported by high-resolution experiments

In this paper, we developed a machine learning-based Bayesian approach to inversely quantify and reduce the uncertainties of multiphase computational fluid dynamics (MCFD) simulations for bubbly flows. The proposed approach is supported by high-resolution two-phase flow measurements, including those by double-sensor conductivity probes, high-speed imaging, and particle image velocimetry. Local distributions of key physical quantities of interest (QoIs), including the void fraction and phasic velocities, are obtained to support the Bayesian inference. In the process, the epistemic uncertainties of the closure relations are inversely quantified while the aleatory uncertainties from stochastic fluctuations of the system are evaluated based on experimental uncertainty analysis. The combined uncertainties are then propagated through the MCFD solver to obtain uncertainties of the QoIs, based on which probability-boxes are constructed for validation. The proposed approach relies on three machine learning methods: feedforward neural networks and principal component analysis for surrogate modeling, and Gaussian processes for model form uncertainty modeling. The whole process is implemented within the framework of an open-source deep learning library PyTorch with graphics processing unit (GPU) acceleration, thus ensuring the efficiency of the computation. The results demonstrate that with the support of high-resolution data, the uncertainties of MCFD simulations can be significantly reduced. The proposed approach has the potential for other applications that involve numerical models with empirical parameters.

42 ENGINEERING↗
DOE OSTI2022

Near-Infrared Spectroscopy can Predict Anatomical Abundance in Corn Stover

Feedstock heterogeneity is a key challenge impacting the deconstruction and conversion of herbaceous lignocellulosic biomass to biobased fuels, chemicals, and materials. Upstream processing to homogenize biomass feedstock streams into their anatomical components via air classification allows for a more tailored approach to subsequent mechanical and chemical processing. Here, we show that differing corn stover anatomical tissues respond differently to pretreatment and enzymatic hydrolysis and therefore, a one-size-fits-all approach to chemical processing biomass is inappropriate. To inform on-line downstream processing, a robust and high-throughput analytical technique is needed to quantitatively characterize the separated biomass. Predictive correlation of near-infrared spectra to biomass chemical composition is such a technique. Here, we demonstrate the capability of models developed using an “off-the-shelf,” industrially relevant spectrometer with limited spectral range to make strong predictions of both cell wall chemical composition and the relative abundance of anatomical components of the corn stover, the latter for the first time ever. Gaussian process regression (GPR) yields stronger correlations (average R 2 v = 88% for chemical composition and 95% for anatomical relative abundance) than the more commonly used partial least squares (PLS) regression (average R 2 v = 84% for chemical composition and 92% for anatomical relative abundance). In nearly all cases, both GPR and PLS outperform models generated using neural networks. These results highlight the potential for coupling NIRS with predictive models based on GPR due to the potential to yield more robust correlations.

09 BIOMASS FUELS↗
DOE OSTI2025

Uncertainty Quantification for Data-Driven Machine Learning Models in Nuclear Engineering Applications: Where We Are and What Do We Need?

Machine learning (ML) has been leveraged to tackle a diverse range of tasks in almost all branches of nuclear engineering. Many of the successes in ML applications can be attributed to the recent performance breakthroughs in deep learning, the growing availability of computational power, data, and easy-to-use ML libraries. However, these empirical successes have often outpaced our formal understanding of the ML algorithms. An important but under-rated area is uncertainty quantification (UQ) of ML. ML-based models are subject to approximation uncertainty when they are used to make predictions, due to sources including but not limited to, data noise, data coverage, extrapolation, imperfect model architecture and the stochastic training process. The goal of this paper is to clearly explain and illustrate the importance of UQ of ML. We will elucidate the differences in the basic concepts of UQ of physics-based models and data-driven ML models. Various sources of uncertainties in physical modeling and data-driven modeling will be discussed, demonstrated, and compared. We will also present and demonstrate a few techniques to quantify the ML prediction uncertainties, including Monte Carlo dropout, deep ensemble, Bayesian neural networks, Gaussian Processes and conformal prediction. Lastly, we will discuss the need for building a verification, validation and UQ framework to establish ML credibility.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1991

Simulator evaluation of system identification with on-line control law update for the controls and astrophysics experiment in space

A procedure for optimizing the performance of large flexible spacecraft that require active vibration suppression to achieve required performance is presented. The procedure is to conduct on-orbit testing and system identification followed by a control system design. It is applied via simulation to a spacecraft configuration currently being considered for flight test by NASA - the Controls, Astrophysics, and Structures Experiment in Space (CASES). The system simulator is based on a NASTRAN finite element structural model. A finite number of modes is used to represent the structural dynamics. The system simulator also includes models of the electronics, actuators, sensors, the digital controller, and the internal and external disturbances. Nonlinearities caused by quantization are included in the study to examine tolerance of the procedure to modelling errors. Disturbance and sensor noise is modelled as a Gaussian process. For system identification, the system is excited using sinusoidal inputs at the resonant frequencies of the structure using each actuator. Mode shapes, frequencies, and damping ratios are identified from the unforced response sensor data after each excitation. Then, the excitation data is used to identify the actuator influence coefficients. The results of the individual parameter identification analyses are assembled into an aggregate system model. The control design is accomplished based only on the identified model using multi-input/output linear quadratic Gaussian theory. Its performance is evaluated based on time-to-damp as compared with the uncontrolled structure.

Montgomery, Raymond C.↗
DOE OSTI2026

Boron Coordination in Multicomponent Glasses: Analytical Models and Machine Learning With Uncertainty

Borosilicate glasses are extensively used in a variety of applications from kitchenware to nuclear waste immobilization due to the strong network formed by the Si-O-B bond that makes it resistant to chemical corrosion and gives it a low thermal expansion. Boron, however, exists in both trigonal BO3 and tetrahedral BO4 bonds in glass systems, which impacts the chemical durability and thermal resistance of the glass, amongst other properties. Boron coordination (N4), or the ratio of the amount of BO4 to BO3 within a glass, may aid in predicting these properties but is difficult to derive without experimental data due to the complexity of impacts from varied glass compositions and processing factors. For this reason, compositional models have been developed to predict boron coordination, but the models typically include a limited number of glass components. To help fill this gap in the models, in this work, a diverse multicomponent glass dataset of 809 glasses is compiled from a literature search, and then a number of analytical and machine learning (ML) models are trained on the dataset. Previously developed modified Bernstein and modified Du Stebbins analytical models were fitted to update parameters with the new dataset. Then, partially Bayesian neural networks, Gaussian process regressor, and heteroskedastic deterministic neural networks were evaluated. The ML models examined all have different strategies to overcome the potential for overfitting as a result of a limited training dataset, and return results that account for model uncertainty, which can be valuable for understanding model reliability. For the first time, cooling rate is introduced as an input parameter for ML models, showing consistent improvements in performance and solidifying the importance of including parameters outside of composition alone for N4 prediction. The machine learning models examined here show promise in accurate predictions of boron coordination in borosilicate glasses, all achieving R2 values of 0.91.

boron coordination↗