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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Removing Basis Set Incompleteness Error in Finite-Temperature Electronic Structure Calculations: Two-Electron Systems

We investigate the basis-set-size dependence for quantities related to interacting electrons in the canonical ensemble. Calculations are performed using exact diagonalization (finite temperature full configuration interaction method) on two-electron model systems–the uniform electron gas (UEG) and the helium atom. Our data reproduce previous observations of a competition for how the internal energy converges between the ground-state correlation energy and the high-temperature kinetic energy. We explore how this can be related to component parts of the internal energy including kinetic, exchange, and correlation energies and show there is surprising nuance in how this can be broken down into mostly monotonically converging quantities. We also show that separation of the free energy into a free energy with/without correlation allows for monotonic convergence with basis set size due to the variational principle. We find that the free energy convergence matches the previously observed convergence properties of the internal energy. We discuss the free energy divergence that happens when converging a finite basis analytical hydrogen atom to the complete basis set limit and compare this to the energies of a helium atom in a large periodic box. Reducing the box size, we saw convergence trends for the helium atom that were similar to the UEG.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

PySAGES: flexible, advanced sampling methods accelerated with GPUs

Abstract Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods and techniques that permit calculation of the relevant underlying free energy landscapes. In this sense, software that can be seamlessly adapted to a broad range of complex systems is essential. Building on past efforts to provide open-source community-supported software for advanced sampling, we introduce PySAGES, a Python implementation of the Software Suite for Advanced General Ensemble Simulations (SSAGES) that provides full GPU support for massively parallel applications of enhanced sampling methods such as adaptive biasing forces, harmonic bias, or forward flux sampling in the context of molecular dynamics simulations. By providing an intuitive interface that facilitates the management of a system’s configuration, the inclusion of new collective variables, and the implementation of sophisticated free energy-based sampling methods, the PySAGES library serves as a general platform for the development and implementation of emerging simulation techniques. The capabilities, core features, and computational performance of this tool are demonstrated with clear and concise examples pertaining to different classes of molecular systems. We anticipate that PySAGES will provide the scientific community with a robust and easily accessible platform to accelerate simulations, improve sampling, and enable facile estimation of free energies for a wide range of materials and processes.

Chemistry↗
DOE OSTI2020

Data-driven Detection and Early Prediction of Thermoacoustic Instability in a Multi-nozzle Combustor

Thermoacoustic instability (TAI) is a critical issue in modern lean-burn gas-turbine combustors, which is induced by a strong coupling between the resonant combustor acoustics and fluctuations in the heat release rate. This instability may lead to high-amplitude pressure waves that generate undesirable noise levels as well as fatigue stresses in mechanical structures of the combustor. The intense pressure fluctuations due to TAI may also cause large flow perturbations and possibly flow reversal that may lead to flame oscillations, flame liftoff, and even flame blow-out. Hence, there is a strong need for exercising control actions in a timely fashion to mitigate the TAI phenomena. Anomaly detection is an essential prerequisite to the design of a good controller and such a detector must be able to reliably predict a forthcoming TAI. To detect and predict the onset of a TAI from an ensemble of pressure time series, this paper investigates three data-driven methods: Fast Fourier transform (FFT), symbolic time series analysis (STSA), and hidden Markov modeling (HMM). The main focus of the paper is to make a comparative evaluation of these three anomaly detection methods for classification of the current regime of operation into stable and unstable categories as well as for real-time identification of precursors to impending instabilities with short-length time series of measured variables (e.g., pressure oscillations). Finally, the results, generated on experimental data from a multi-nozzle combustor apparatus, have been compared to evaluate the performance of FFT, STSA, and HMM methods for TAI analysis.

42 ENGINEERING↗
DOE OSTI2025

Discriminative versus generative approaches to simulation-based inference

Most of the fundamental, emergent, and phenomenological parameters of particle and nuclear physics are determined through parametric template fits. Simulations are used to populate histograms which are then matched to data. This approach is inherently lossy, since histograms are binned and low-dimensional. Deep learning has enabled unbinned and high-dimensional parameter estimation through neural likelihood(-ratio) estimation. We compare two approaches for neural simulation-based inference (NSBI): one based on discriminative learning (classification) and one based on generative modeling. These two approaches are directly evaluated on the same datasets, with a similar level of hyperparameter optimization in both cases. In addition to a Gaussian dataset, we study NSBI using a Higgs boson dataset from the FAIR Universe Challenge. We find that both the direct likelihood and likelihood ratio estimation are able to effectively extract parameters with reasonable uncertainties. For the numerical examples and within the set of hyperparameters studied, we found that the likelihood ratio method is more accurate and/or precise. Both methods have a significant spread from the network training and would require ensembling or other mitigation strategies in practice.

high energy physics↗
NASA NTRS1980

Project FIRES. Volume 1: Program Overview and Summary, Phase 1B

Overall performance requirements and evaluation methods for firefighters protective equipment were established and published as the Protective Ensemble Performance Standards (PEPS). Current firefighters protective equipment was tested and evaluated against the PEPS requirements, and the preliminary design of a prototype protective ensemble was performed. In phase 1B, the design of the prototype ensemble was finalized. Prototype ensembles were fabricated and then subjected to a series of qualification tests which were based upon the PEPS requirements. Engineering drawings and purchase specifications were prepared for the new protective ensemble.

Abeles, F. J.↗
DOE OSTI2024

Differentiable Multiphysics Codes: A Breakthrough Technology for Simulation and Computing

This document summarizes the findings of a strategic planning exercise commissioned by the Weapons Simulation and Computing, Computational Physics (WSC/CP) program at the Lawrence Livermore National Laboratory (LLNL) in FY24. During the year, the committee met with multiple stakeholder communities to gather input, opinions, suggestions and concerns which have been incorporated throughout this document. The key findings from this exercise are summarized: • The development of multiphysics modelling and simulation (mod/sim) codes and software technologies, their deployment on exascale compute platforms, and their broad adoption across the NNSA is a major success of the Advanced Simulation and Computing (ASC) program and the Exascale Computing Project (ECP). Sustained investment in these core technologies is essential. • Today’s state of the art involves running ensembles of O(100K) simulations to perform uncertainty quantification (UQ) and design studies using multiple statistical methods such as Bayesian optimization to understand sensitivities of our models and explore parameterized design spaces. Even with exascale computing, we are practically limited to O(10) parameters in these studies since the number of simulations required to sample the space scales exponentially with the number of design parameters. • The data from these simulation ensembles is increasingly being used to train machine learned (ML) surrogates (or reduced order models, ROMs) which can then be used for optimization or real time design exploration. However, the trained surrogates are still limited in the number of parameters they can represent due to the sampling limitations previously noted. • Augmenting our suite of integrated multiphysics simulation codes, both current and emerging, with the ability to compute gradients (solution derivatives) of arbitrary simulation outputs with respect to (some or all) simulation inputs would be a breakthrough technology, opening the door to a new era of efficient and automated inverse design based on verified and validated mod/sim capabilities. • This capability, which we refer to as differentiable multiphysics codes (DMCs), would revolutionize both UQ and optimization studies by breaking the curse of dimensionality that presently limits our “gradient-free” ensemble based computing approach. A similar breakthrough occurred in the AI/ML community once the ability to compute gradients of arbitrary loss functions using back-propagation became commonplace. Gradient information from the multiphysics codes can also be used to dramatically improve the efficiency and scale of training of ML/ROM surrogates for rapid assessments. • Achieving this in our suite of codes will be a grand challenge, similar to the amount of effort that was required to transition from CPU to GPU computing. It will require buy-in from the entire WSC/CP program and beyond, including all integrated codes, physics and engineering models, third-party library dependencies and performance portability abstractions. It will also require investment in research and development of numerical methods for computing adjoints of coupled physics across multiple adaptively refined moving meshes and of stochastic (Monte Carlo) and mesh free (SPH) methods. • New software and numerical techniques, largely pioneered by the AI/ML community, make this feasible. Chief among these is automatic differentiation (AD), the ability to employ AD at point-wise locations in a physics calculation (instead of traditional black-box approaches) and the ability to perform “back-propagation in time” (or reverse mode AD) for non-linear partial differential equations (PDEs). Fundamentally, the conclusion of this strategic planning exercise is that the time is right to undertake a large scale effort in WSC, centered on the existing integrated codes, to continue the natural evolution of mod/sim in the age of AI/ML. Instead of attempting to replace mod/sim with purely data driven AI/ML models, we believe the key to success is to integrate AI/ML by building on top of the decades of hard-won knowledge and the verified/validated multiphysics modelling capability that is the hallmark of the ASC program.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Assessing sensitivities of climate model weighting to multiple methods, variables, and domains in the south-central United States

Given the increasing use of climate projections and multi-model ensemble weighting for a diverse array of applications, this project assesses the sensitivities of climate model weighting strategies and their resulting ensemble means to multiple components, such as the weighting schemes, climate variables, or spatial domains of interest. The purpose of this study is to assess the sensitivities associated with multi-model weighting strategies. The analysis makes use of global climate models from the Coupled Model Intercomparison Project Phase 5 (CMIP5) and their statistically downscaled counterparts created with the localized constructed analogs (LOCA) method. This work focuses on historical and projected future mean precipitation and daily high temperatures of the south-central United States. Results suggest that the model weights and the corresponding weighted model means can be sensitive to the weighting strategy that is applied. For instance, when estimating model weights based on Louisiana precipitation, the weighted projections show a wetter and cooler south-central domain in the future compared to other weighting strategies. Alternatively, for example, when estimating model weights based on New Mexico temperature, the weighted projections show a drier and warmer south-central domain in the future. However, when considering the entire south-central domain in estimating the model weights, the weighted future projections show a compromise in the precipitation and temperature estimates. As for uncertainty, our matrix of results provided a more certain picture of future climate compared to the spread in the original model ensemble. If future impact assessments utilize weighting strategies, then our findings suggest that how the specific weighting strategy is used with climate projections may depend on the needs of an impact assessment or adaptation plan.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Unsupervised learning approaches to characterizing heterogeneous samples using X-ray single-particle imaging

One of the outstanding analytical problems in X-ray single-particle imaging (SPI) is the classification of structural heterogeneity, which is especially difficult given the low signal-to-noise ratios of individual patterns and the fact that even identical objects can yield patterns that vary greatly when orientation is taken into consideration. Proposed here are two methods which explicitly account for this orientation-induced variation and can robustly determine the structural landscape of a sample ensemble. The first, termed common-line principal component analysis (PCA), provides a rough classification which is essentially parameter free and can be run automatically on any SPI dataset. The second method, utilizing variation auto-encoders (VAEs), can generate 3D structures of the objects at any point in the structural landscape. Both these methods are implemented in combination with the noise-tolerant expand–maximize–compress (EMC) algorithm and its utility is demonstrated by applying it to an experimental dataset from gold nanoparticles with only a few thousand photons per pattern. Both discrete structural classes and continuous deformations are recovered. These developments diverge from previous approaches of extracting reproducible subsets of patterns from a dataset and open up the possibility of moving beyond the study of homogeneous sample sets to addressing open questions on topics such as nanocrystal growth and dynamics, as well as phase transitions which have not been externally triggered.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Entropy-based feature selection for capturing impacts in Earth system models with abrupt forcing

This paper presents the development of a new entropy-based feature selection method for identifying and quantifying impacts. Here, impacts are defined as statistically significant differences in spatio-temporal fields when comparing datasets with and without an external forcing in an Earth system model. Temporal feature selection is performed by first computing the cross-fuzzy entropy to quantify similarity of patterns between two datasets and then applying changepoint detection to identify regions of statistically constant entropy. The method is used to capture temperate north surface cooling from a 9-member simulation ensemble of the Mt. Pinatubo volcanic eruption, which injected 10 Tg of SO 2 into the stratosphere. The results estimate a mean difference decrease in near surface air temperature of -0.560 K with a 99% confidence interval between -0.864 K and -0.257 K between April and November of 1992, one year following the eruption. A sensitivity analysis with decreasing SO 2 injection revealed that the impact is statistically significant at 5 Tg but not at 3 Tg. Using identified features, a dependency graph model based on a 9-day lag had significantly fewer nodes than a graph based on monthly means. Furthermore, this demonstrates our method’s ability to perform dimension reduction while still uncovering source-to-impact pathways.

Changepoint detection↗
NASA NTRS2019

An Ensemble of Bayesian Neural Networks for Exoplanetary Atmospheric Retrieval

Machine learning (ML) is now used in many areas of astrophysics, from detecting exoplanets in Kepler transit signals to removing telescope systematics. Recent work demonstrated the potential of using ML algorithms for atmospheric retrieval by implementing a random forest (RF) to perform retrievals in seconds that are consistent with the traditional, computationally expensive nested-sampling retrieval method. We expand upon their approach by presenting a new ML model, plan-net, based on an ensemble of Bayesian neural networks (BNNs) that yields more accurate inferences than the RF for the same data set of synthetic transmission spectra. We demonstrate that an ensemble provides greater accuracy and more robust uncertainties than a single model. In addition to being the first to use BNNs for atmospheric retrieval, we also introduce a new loss function for BNNs that learns correlations between the model outputs. Importantly, we show that designing ML models to explicitly incorporate domain-specific knowledge both improves performance and provides additional insight by inferring the covariance of the retrieved atmospheric parameters. We apply plan-net to the Hubble Space Telescope Wide Field Camera 3 transmission spectrum for WASP-12b and retrieve an isothermal temperature and water abundance consistent with the literature. We highlight that our method is flexible and can be expanded to higher resolution spectra and a larger number of atmospheric parameters.

Adam D. Cobb↗
DOE OSTI2020

Probabilistic Solar Power Forecasting Using Bayesian Model Averaging

There is rising interest in probabilistic forecasting to mitigate risks from solar power uncertainty, but the numerical weather prediction (NWP) ensembles readily available to system operators are often biased and underdispersed. We propose a Bayesian model averaging (BMA) post-processing method suitable for forecasting power from utility-scale photovoltaic (PV) plants at multiple time horizons up to at least the day-ahead timescale. BMA is a kernel dressing technique for NWP ensembles in which the forecast is a weighted sum of member-specific probability density functions. We tailor BMA for utility-scale PV forecasting by modeling power clipping at the AC inverter rating and advance the theory of BMA with a new beta kernel parameterization that accommodates theoretical constraints not previously addressed. BMA is demonstrated for a case study of 11 utility-scale PV plants in Texas, forecasting at hourly resolution for the complete year 2018. BMA's mixture-model approach mitigates underdispersion of the raw ensemble to significantly improve forecast calibration, while consistently outperforming an ensemble model output statistics (EMOS) parametric approach from the literature. At 4-hour lead time, the BMA post-processing achieves continuous ranked probability skill scores of 2--36% over the raw ensemble, with consistent performance at multiple lead times suitable for power system operations.

14 SOLAR ENERGY↗
DOE OSTI2024

Scalable Risk Assessment of Rare Events in Power Systems With Uncertain Wind Generation and Loads

Risk assessment of rare events has become increasingly important in power system planning and operation with the increasing integration of renewable energy and the presence of system uncertainties. However, quantifying the risk posed by rare events via the traditional method, i.e., Monte Carlo sampling (MCS), incurs substantial computational expense stemming from the vast ensemble of power flow simulations. To accelerate the assessment, this paper proposes a Deep Neural Network (DNN)-kernelized vector-valued Gaussian Process (VVGP) approach with excellent computational efficiency while maintaining high accuracy. Consequently, serving as a surrogate model for the power flow solver, the DNN-kernelized VVGP enables significantly faster but accurate risk assessment compared to the power flow solver. The developed surrogate model evaluates low-order N - k events that contain more than 90% instances by adeptly capturing the topological features while the high-order N - k events are assessed via a power flow solver, thereby striking a balance between computational efficiency and uncertainty quantification accuracy. Moreover, the model incorporates a Support Vector Machine (SVM) classifier to resample concerning low-probability tail events to counteract the biases potentially introduced during the DNN-kernelized VVGP evaluations. Simulations conducted on the modified IEEE 24-bus, 118-bus, and European 1354-bus systems demonstrate that the proposed method maintains the accuracy benchmark set by MCS while significantly reducing computational demands in large-scale power systems as compared to other state-of-the-art methods.

17 WIND ENERGY↗
DOE OSTI2026

Stochastic equilibrium Raman spectroscopy (STERS)

In this manuscript, we propose a new method for cavity- and surface-enhanced Raman spectroscopy (SERS) with improved temporal resolution in the measurement of stochastic Raman spectral fluctuations. Our approach combines Fourier spectroscopy and photon correlation to decouple the integration time from the temporal resolution. Using statistical optics Monte Carlo simulations, we establish the relationship between time resolution and Raman signal strength, revealing that typical Raman spectral fluctuations, commensurate with molecular conformational dynamics, can theoretically be resolved on micro- to millisecond timescales. The method can further extract average single-molecule dynamics from small sub-ensembles, thereby potentially mitigating challenges in achieving strictly single-molecule isolation on SERS substrates.

Cobb-Bruno, Colburn [University of California, Ber↗
NASA NTRS1975

An investigation of turbulent transport in the extreme lower atmosphere

A model in which the Lagrangian autocorrelation is expressed by a domain integral over a set of usual Eulerian autocorrelations acquired concurrently at all points within a turbulence box is proposed along with a method for ascertaining the statistical stationarity of turbulent velocity by creating an equivalent ensemble to investigate the flow in the extreme lower atmosphere. Simultaneous measurements of turbulent velocity on a turbulence line along the wake axis were carried out utilizing a longitudinal array of five hot-wire anemometers remotely operated. The stationarity test revealed that the turbulent velocity is approximated as a realization of a weakly self-stationary random process. Based on the Lagrangian autocorrelation it is found that: (1) large diffusion time predominated; (2) ratios of Lagrangian to Eulerian time and spatial scales were smaller than unity; and, (3) short and long diffusion time scales and diffusion spatial scales were constrained within their Eulerian counterparts.

Koper, C. A., Jr.↗
NASA NTRSDate not supplied

Feature Selection in High-Dimensional Space with Applications to Gene Expression Data

Recent years have seen rapid growth in high-dimensional datasets. Most existing machine learning (ML) algorithms fail in high-dimensional settings where many features could be redundant. A critical process of feature selection is thus applied in such a setting that helps in identifying the most relevant features while removing redundant ones. With the increase in high dimensionality, one is also faced with problems of efficiency and interpretation in performing such selection methods. Therefore, this paper proposes a “novel” feature selection framework that uses an ensemble of interpretable ML algorithms to perform feature selection and the ranking of final features. Finally, this framework is applied to a gene expression dataset obtained through collaboration with the National Aeronautics and Space Administration (NASA)’s Biological and Physical Sciences (BPS) team and helps identify important and relevant genes contributing to specific target attributes through classification tasks.

Nishan Pantha↗
DOE OSTI2020

A Clustering-based biased Monte Carlo Approach to Protein Titration Curve Prediction

We develop and implement a novel approach to computing the ensemble averages in systems characterized by pair-wise interactions between the entities. Methods involving full enumeration of the configuration space result in exponential complexity. Sampling methods such as Markov Chain Monte Carlo (MCMC) algorithms have been proposed to tackle the exponential complexity of these problems. In certain scenarios where significant energetic coupling exists between the entities, the accuracy of the such algorithms can be diminished. We propose a strategy to improve the accuracy of the MCMC runs by taking advantage of the cluster structure in the interaction energy matrix. We propose two different schemes for performing the biased MCMC runs on the partitioned systems and show that they are valid MCMC schemes. We then apply these algorithms to the problem of computing the protonation fractions and hence the titration curves of titratable protein residues that constitute a given protein. We leverage both synthesized and real-world systems and show the improved performance of our biased MCMC methods when compared to the regular MCMC method.

Visweswara Sathanur, Arun↗
DOE OSTI2026

Robustness of the Ensemble Score Filter to the Type of Assimilated Observation Networks

Recent advances in data assimilation (DA) have focused on developing more flexible approaches that can better accommodate nonlinearities in models and observations. However, it remains unclear how the performance of these advanced methods depends on the observation network characteristics. In this study, we present initial experiments with the surface quasi‐geostrophic model, in which we compare a recently developed ensemble filter using score‐based diffusion models with the standard Local Ensemble Transform Kalman Filter (LETKF). Our results show that the analysis solutions respond differently to the number, spatial distribution, and nonlinear fraction of assimilated observations. We also find notable changes in the multiscale characteristics of the analysis errors. Given that standard DA techniques will eventually be replaced by more advanced methods, we hope this study sets the ground for future efforts to reassess the value of Earth observing systems in the context of newly emerging algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Bayesian weighting of climate models based on climate sensitivity

Using climate model ensembles containing members that exhibit very high climate sensitivities to increasing CO 2 concentrations can result in biased projections. Various methods have been proposed to ameliorate this ‘hot model’ problem, such as model emulators or model culling. Here, we utilize Bayesian Model Averaging as a framework to address this problem without resorting to outright rejection of models from the ensemble. Taking advantage of multiple lines of evidence used to construct the best estimate of the earth’s climate sensitivity, the Bayesian Model Averaging framework produces an unbiased posterior probability distribution of model weights. The updated multi-model ensemble projects end-of-century global mean surface temperature increases of 2 °C for a low emissions scenario (SSP1-2.6) and 5 °C for a high emissions scenario (SSP5-8.5). These estimates are lower than those produced using a simple multi-model mean for the CMIP6 ensemble. The results are also similar to results from a model culling approach, but retain some weight on low-probability models, allowing for consideration of the possibility that the true value could lie at the extremes of the assessed distribution. Our results showcase Bayesian Model Averaging as a path forward to project future climate change that is commensurate with the available scientific evidence.

59 BASIC BIOLOGICAL SCIENCES↗