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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2022

Continuum Covariance Propagation for Understanding Variance Loss in Advective Systems

Motivated by the spurious variance loss encountered during covariance propagation in atmospheric and other large-scale data assimilation systems, we consider the problem for state dynamics governed by the continuity and related hyperbolic partial differential equations. This loss of variance has been attributed to reduced-rank representations of the covariance matrix, as in ensemble methods for example, or else to the use of dissipative numerical methods. Through a combination of analytical work and numerical experiments, we demonstrate that significant variance loss, as well as gain, typically occurs during covariance propagation, even at full rank. The cause of this unusual behavior is a discontinuous change in the continuum covariance dynamics as correlation lengths become small, for instance in the vicinity of sharp gradients in the velocity field. This discontinuity in the covariance dynamics arises from hyperbolicity: the diagonal of the kernel of the covariance operator is a characteristic surface for advective dynamics. Our numerical experiments demonstrate that standard numerical methods for evolving the state are not adequate for propagating the covariance, because16they do not capture the discontinuity in the continuum covariance dynamics as correlations lengths tend to zero. Our analytical and numerical results show that this leads to significant, spurious variance loss in certain regions, and gain in others. The results suggest that developing local covariance propagation methods designed specifically to capture covariance evolution near the diagonal may prove a useful alternative to current methods of covariance propagation.

covariance propagation↗
DOE OSTI2022

CANShield: Signal-based Intrusion Detection for Controller Area Networks

Modern vehicles rely on complex cyber-physical systems made up of hundreds of electronic control units (ECUs) connected through controller area network (CAN) buses. However, the CAN bus attack surface is increasing due to advanced features in automobiles, making it prone to injection attacks. The ordinary injection attacks disrupt the typical timing properties of the CAN data stream, and the rule-based intrusion detection systems (IDS) can easily detect them. However, advanced attackers can inject false data to the signal level, maintaining the regular pattern/frequency of the CAN messages. Such attacks can bypass the rule-based IDS or any anomaly-based IDS built on binary payload data. To make the vehicles robust against such intelligent attacks, we propose CANShield, a signal-based intrusion detection framework for the CAN bus that consists of three modules. A data preprocessing module handles the high-dimensional CAN data stream at the signal level and make them suitable for any machine learning model. A data analyzer module consists of multiple deep autoencoder networks, each analyzing the time series data from a different perspective. Finally, an attack detection module uses an ensemble method to make the final decision. Evaluation results on a standard signal-based dataset show the effectiveness of the CANShield in detecting five advanced attacks.

Shahriar, Md Hasan↗
DOE OSTI2025

Machine Learning for Predicting Multipactor Susceptibility in Planar RF Structures

Multipactor discharge is a persistent challenge in high-power microwave (HPM) and accelerator systems, where secondary electron avalanches can cause heating, vacuum degradation, and failure. This work presents the first supervised machine learning (ML) framework for multipactor prediction, trained on high-fidelity 3D Particle-in-Cell (PIC) simulation data in planar geometries. The model maps operational, geometric, and material-dependent secondary electron yield (SEY) parameters to the time-averaged electron growth rate, enabling rapid reconstruction of susceptibility charts. Among the models evaluated, tree-based ensemble methods such as Random Forest and Extra Trees demonstrate superior generalization to unseen materials compared to neural networks such as multilayer perceptron (MLP). Performance metrics, including Intersection over Union (IoU), Structural Similarity Index Measure (SSIM), and Pearson correlation, show close agreement with simulation benchmarks. Principal Component Analysis attributes generalization limits to material feature-space disjointedness.

43 PARTICLE ACCELERATORS↗
NASA NTRS2017

Assimilation of AERONET and MODIS AOT Observations Using Variational and Ensemble Data Assimilation Methods and Its Impact on Aerosol Forecasting Skill

Data assimilation of Aerosol Robotic Network (AERONET) and Moderate Resolution Imaging Spectroradiometer (MODIS) aerosol optical thickness (AOT) for aerosol forecasting was tested within the Navy Aerosol Analysis Prediction System (NAAPS) framework, using variational and ensemble data assimilation methods. Navy aerosol forecasting currently makes use of a deterministic NAAPS simulation coupled to Navy Variational Data Assimilation System for aerosol optical depth, a two-dimensional variational data assimilation system, for MODIS AOT assimilation. An ensemble version of NAAPS (ENAAPS) coupled to an ensemble adjustment Kalman filter (EAKF) from the Data Assimilation Research Testbed was recently developed, allowing for a range of data assimilation and forecasting experiments to be run with deterministic NAAPS and ENAAPS. The main findings are that the EAKF, with its flow-dependent error covariances, makes better use of sparse observations such as AERONET AOT. Assimilating individual AERONET observations in the two-dimensional variational system can increase the analysis errors when observations are located in high AOT gradient regions. By including AERONET with MODIS AOT assimilation, the magnitudes of peak aerosol events (AOT> 1) were better captured with improved temporal variability, especially in India and Asia where aerosol prediction is a challenge. Assimilating AERONET AOT with MODIS had little impact on the 24 h forecast skill compared to MODIS assimilation only, but differences were found downwind of AERONET sites. The 24 h forecast skill was approximately the same for forecasts initialized with analyses from AERONET AOT assimilation alone compared to MODIS assimilation, particularly in regions where the AERONET network is dense; including the United States and Europe, indicating that AERONET could serve as a backup observation network for over-land synoptic-scale aerosol events.

Rubin, Juli I.↗
DOE OSTI2021

Determination of a most representative cycle from cylinder pressure ensembles via statistical method using distribution skewness

In internal combustion engine research, cylinder pressure measurements provide valuable information about the underlying thermodynamic and combustion processes, and are typically collected in ensembles of several 100 traces. Although in some particular fields of combustion research all traces are analyzed, in most cases only one trace is studied because analyzing all the traces is impractical due to the large number of collected samples. Instead, an ensemble-averaged pressure trace is commonly calculated and used for analysis. However, this pressure trace is highly smoothed and dynamic information is lost during the averaging process. With the average trace, pressure rise rates are lower and pressure oscillations such as the ones resulting from combustion knock are lost. In this work, a statistical method was developed to determine the “most representative cycle,” which is the cycle from the ensemble that has the pressure trace most representative of the engine operating condition. Eleven characteristic parameters are computed from each pressure trace and probabilistic distributions are obtained for each of the parameters using all the traces in the ensemble. Finally, the most representative cycle is selected by means of a cost function minimization. The benefits of this method are illustrated using experimental data from four very different engine platforms, under four different combustion modes and over a range of operating conditions.

42 ENGINEERING↗
DOE OSTI2020

Wave function methods for canonical ensemble thermal averages in correlated many-fermion systems

We present a wave function representation for the canonical ensemble thermal density matrix by projecting the thermofield double state against the desired number of particles. Furthermore, the resulting canonical thermal state obeys an imaginary-time evolution equation. Starting with the mean-field approximation, where the canonical thermal state becomes an antisymmetrized geminal power (AGP) wave function, we explore two different schemes to add correlation: by number-projecting a correlated grand-canonical thermal state and by adding correlation to the number-projected mean-field state. As benchmark examples, we use number-projected configuration interaction and an AGP-based perturbation theory to study the hydrogen molecule in a minimal basis and the six-site Hubbard model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Uncertainty quantification for neural network potential foundation models

Abstract For neural network potentials (NNPs) to gain widespread use, researchers must be able to trust model outputs. However, the blackbox nature of neural networks and their inherent stochasticity are often deterrents, especially for foundation models trained over broad swaths of chemical space. Uncertainty information provided at the time of prediction can help reduce aversion to NNPs. In this work, we detail two uncertainty quantification (UQ) methods. Readout ensembling, by finetuning the readout layers of an ensemble of foundation models, provides information about model uncertainty, while quantile regression, by replacing point predictions with distributional predictions, provides information about uncertainty within the underlying training data. We demonstrate our approach with the MACE-MP-0 model, applying UQ to the foundation model and a series of finetuned models. The uncertainties produced by the readout ensemble and quantile methods are demonstrated to be distinct measures by which the quality of the NNP output can be judged.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A method for examining ensemble averaging forms during the transition to turbulence in HED systems for application to RANS models

This paper discusses a strategy to initialize a two-dimensional (2D) Reynolds-averaged Navier–Stokes model [LANL's Besnard–Harlow–Rauenzahn (BHR) model] in order to describe an unsteady transitional Richtmyer–Meshkov (RM)-induced flow observed in on-going high-energy-density ensemble experiments performed on the OMEGA-EP facility. The experiments consist of a nominal single-mode perturbation (initial amplitude a 0 ≈ 10 and wavelength $λ$ = 100μm) with target-to-target variations in the surface roughness subjected to the RM instability with delayed Rayleigh–Taylor in a heavy-to-light configuration. Our strategy leverages high-resolution three-dimensional (3D) implicit large eddy simulations (ILES) simulations to initialize BHR-relevant parameters and subsequently validate the 2D BHR results against the 3D ILES simulations. A suite of five 3D ILES simulations corresponding to five experimental target profiles is undertaken to generate an ensemble dataset. Using ensemble averages from the 3D simulations to initialize the turbulent kinetic energy in the BHR model ( K 0 ) demonstrates the ability of the model to predict the time evolution of the interface as well as the density-specific-volume covariance, b . To quantify the sensitivity of the BHR results to the choice of K 0 and the initial turbulent length scale, S 0 , we execute a parameter sweep spanning four orders of magnitude for both S 0 and K 0 , generating a parameter space consisting of 26 simulations. The Pearson's correlation coefficient is used as a measure of discrepancy between the 2D BHR and 3D ILES simulations and reveals that the ranges 8≲S 0 ≲20 μm and 10 9 ≲K 0 ≲10 10 cm 2 /s 2 produce predictions that agree best with the 3D ILES results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2003

Application of a Split-Fiber Probe to Velocity Measurement in the NASA Research Compressor

A split-fiber probe was used to acquire unsteady data in a research compressor. The probe has two thin films deposited on a quartz cylinder 200 microns in diameter. A split-fiber probe allows simultaneous measurement of velocity magnitude and direction in a plane that is perpendicular to the sensing cylinder, because it has its circumference divided into two independent parts. Local heat transfer considerations indicated that the probe direction characteristic is linear in the range of flow incidence angles of +/- 35. Calibration tests confirmed this assumption. Of course, the velocity characteristic is nonlinear as is typical in thermal anemometry. The probe was used extensively in the NASA Glenn Research Center (GRC) low-speed, multistage axial compressor, and worked reliably during a test program of several months duration. The velocity and direction characteristics of the probe showed only minute changes during the entire test program. An algorithm was developed to decompose the probe signals into velocity magnitude and velocity direction. The averaged unsteady data were compared with data acquired by pneumatic probes. An overall excellent agreement between the averaged data acquired by a split-fiber probe and a pneumatic probe boosts confidence in the reliability of the unsteady content of the split-fiber probe data. To investigate the features of unsteady data, two methods were used: ensemble averaging and frequency analysis. The velocity distribution in a rotor blade passage was retrieved using the ensemble averaging method. Frequencies of excitation forces that may contribute to high cycle fatigue problems were identified by applying a fast Fourier transform to the absolute velocity data.

Lepicovsky, Jan↗
NASA NTRS2014

Device and Method for Gathering Ensemble Data Sets

An ensemble detector uses calibrated noise references to produce ensemble sets of data from which properties of non-stationary processes may be extracted. The ensemble detector comprising: a receiver; a switching device coupled to the receiver, the switching device configured to selectively connect each of a plurality of reference noise signals to the receiver; and a gain modulation circuit coupled to the receiver and configured to vary a gain of the receiver based on a forcing signal; whereby the switching device selectively connects each of the plurality of reference noise signals to the receiver to produce an output signal derived from the plurality of reference noise signals and the forcing signal.

Racette, Paul E.↗
DOE OSTI2023

A combined ensemble-volume average homogenization method for lattice structures with defects under dynamic and static loading

In the study of lattices structures, both experiments and numerical simulations are often conducted with small samples. Using combined ensemble and volume averaging, this work introduces a method to extract a macroscopic constitutive response of a lattice material from numerical simulations performed in periodic domains. The domain size needed to obtain statistically accurate results is investigated. Similar to molecular dynamics, the concept of the virial stress is introduced after homogenized equations are derived using the ensemble averaging method. Under static conditions, the virial stress is shown to agree with the volume averaged solid stress. Using the homogenization method, constitutive relations for this stress can be obtained from systems with uniform strains. Application of such obtained constitutive relations to more general cases results in an error proportional to the square of the ratio between the lattice length scale and the macroscopic length scale. Taking advantage of this property, numerical simulations are performed in systems with a uniform gradient of the average velocity. The volume average method is then used to accelerate convergence when studying lattices with defects. To avoid the artificial numerical time scale from the size of a representative volume element divided by the wave speed, a numerical scheme is developed to enforce a spatially uniform velocity gradient within the computational domain while allowing fluctuations of the velocity or displacement to develop naturally. To account for probability distribution of lattice defects, the stress is calculated as the ensemble-volume averaged value. For dynamic systems, energy dissipation properties are also studied.

36 MATERIALS SCIENCE↗
DOE OSTI2022

PyTREES

PyTREES (Python tool for Training/Testing Robust Explainable Ensembles on Spectra) is software that implements a data-driven approach to predicting the amount of specific oxides present in materials samples of laser-induced breakdown spectroscopy (LIBS); such as from the ChemCam instrument suite onboard the NASA Curiosity rover. PyTREES is designed to input LIBS data in the format provided by the ChemCam team [1]. PyTREES then applies appropriate pre-processing to this data [2], and implements several regression methods for predicting oxides from spectra. The regression methods include: ensemble methods (random forest, extra trees, and gradient boosting regression) and blended submodels using the “double blending” technique. PyTREES additionally implements methods for quantifying the importance of features in regression model: (1) mean decrease in impurity (MDI) and (2) permutation importance to investigate the wavelengths used by the regression methods. [1] Gasda et al. (2021). Spectrochim Acta B, 181, 106223. [2] Clegg et al. (2017). Spectrochim Acta B , 129, 64–85.

Oyen, Diane↗
DOE OSTI2024

Linear Time-Invariant Models of a Large Cumulus Ensemble

Abstract Methods in system identification are used to obtain linear time-invariant state-space models that describe how horizontal averages of temperature and humidity of a large cumulus ensemble evolve with time under small forcing. The cumulus ensemble studied here is simulated with cloud-system-resolving models in radiative–convective equilibrium. The identified models extend steady-state linear response functions used in past studies and provide accurate descriptions of the transfer function, the noise model, and the behavior of cumulus convection when coupled with two-dimensional gravity waves. A novel procedure is developed to convert the state-space models into an interpretable form, which is used to elucidate and quantify memory in cumulus convection. The linear problem studied here serves as a useful reference point for more general efforts to obtain data-driven and interpretable parameterizations of cumulus convection.

Meteorology & Atmospheric Sciences↗
DOE OSTI2025

Bayesian Optimized Deep Ensemble for Uncertainty Quantification of Deep Neural Networks: a System Safety Case Study on Sodium Fast Reactor Thermal Stratification Modeling

Deep neural networks (DNNs) are increasingly important to scientific computing and engineering system simulations. Accurate uncertainty quantification (UQ) for DNNs is critical in safety-sensitive engineering domains. Traditional Deep Ensemble (DE) methods, while easy to implement, frequently suffer from poorly calibrated uncertainty estimates and limited predictive accuracy due to reliance on fixed architectures with varied weight initializations. To address these issues, we introduce a workflow that combines Bayesian Optimization (BO) and DE. The workflow is modular, scalable, and integrates parallel BO initialized with Sobol sequences to individually optimize the hyperparameters of each ensemble member. This method enhances ensemble diversity, improves predictive accuracy, and provides reliable uncertainty estimates. We evaluate the proposed BODE approach in a sodium fast reactor thermal stratification modeling case study, where we used a densely connected convolutional neural network to predict turbulent viscosity during the reactor transient with consideration of data noise. We benchmark its performance against several optimization approaches, including baseline deep ensemble, evolutionary algorithm-optimized ensemble, ensemble formed via random search combined with greedy selection, and a BO ensemble using random initialization. Here, our results demonstrate superior performance of the developed BODE approach. In noise-free scenarios, BODE notably reduces incorrect aleatoric uncertainty and significantly enhances predictive accuracy. Under conditions of 5% and 10% Gaussian noise, BODE adaptively quantifies uncertainty proportional to data noise, achieving up to an 80% reduction in root mean square error compared to baseline methods and producing well-calibrated prediction intervals.

Bayesian optimization↗
NASA NTRS2013

Analyzing Tropical Waves Using the Parallel Ensemble Empirical Model Decomposition Method: Preliminary Results from Hurricane Sandy

In this study, we discuss the performance of the parallel ensemble empirical mode decomposition (EMD) in the analysis of tropical waves that are associated with tropical cyclone (TC) formation. To efficiently analyze high-resolution, global, multiple-dimensional data sets, we first implement multilevel parallelism into the ensemble EMD (EEMD) and obtain a parallel speedup of 720 using 200 eight-core processors. We then apply the parallel EEMD (PEEMD) to extract the intrinsic mode functions (IMFs) from preselected data sets that represent (1) idealized tropical waves and (2) large-scale environmental flows associated with Hurricane Sandy (2012). Results indicate that the PEEMD is efficient and effective in revealing the major wave characteristics of the data, such as wavelengths and periods, by sifting out the dominant (wave) components. This approach has a potential for hurricane climate study by examining the statistical relationship between tropical waves and TC formation.

PEEMD↗