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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS2019

Bayesian Inference and the Effects of Varying Uncertainty Models in Charring Ablator Calibration and Uncertainty Quantification Problems

The Mars Science Laboratory (MSL) vehicle utilized a heat shield constructed from NASA’s Phenolic-Impregnated Carbon Ablator (PICA) material to protect the main structure from the high enthalpy environment encountered during hypersonic atmospheric entry. During the vehicle’s descent through Martian atmosphere, multiple thermocouples embedded within the heat shield captured in-depth material temperature data that allow for studies to be conducted on current material response reconstruction tools. In the present work, material temperature data obtained from thermocouples within the MISP-4 plug (MEDLI (Mars Science Laboratory Entry, Descent, and Landing Instrument) Integrated Sensor Plug) are utilized in the calibration of Theoretical Ablative Composite for Open Testing (TACOT) model parameters in conjunction with NASA’s Porous material Analysis Toolbox (PATO) through Bayesian inference where uncertainty due to parametric, modeling, and experimental sources is simultaneously quantified. Prior to the study, a sensitivity analysis is performed through computation of the robust Sobol indices in an effort to study the relationship between input space and model response and to reduce the dimensionality of the statistical inverse problem. The Bayesian inference methodology necessitates an a-priori choice to be made for the uncertainty model for which numerous possibilities are available. Across most works, however, only basic additive or multiplicative models are utilized with pre-defined magnitudes of uncertainty based on a-priori knowledge or to-be-calibrated multipliers of static covariance matrix structures. The present effort explores the effects of informed uncertainty models, ones with temporal dependence that are simultaneously calibrated through Bayesian inference, on calibrated results for parameters that make up the uncertain input space.

Sensitivity Analysis↗
NASA NTRS1988

Bayesian inference in geomagnetism

The inverse problem in empirical geomagnetic modeling is investigated, with critical examination of recently published studies. Particular attention is given to the use of Bayesian inference (BI) to select the damping parameter lambda in the uniqueness portion of the inverse problem. The mathematical bases of BI and stochastic inversion are explored, with consideration of bound-softening problems and resolution in linear Gaussian BI. The problem of estimating the radial magnetic field B(r) at the earth core-mantle boundary from surface and satellite measurements is then analyzed in detail, with specific attention to the selection of lambda in the studies of Gubbins (1983) and Gubbins and Bloxham (1985). It is argued that the selection method is inappropriate and leads to lambda values much larger than those that would result if a reasonable bound on the heat flow at the CMB were assumed.

Backus, George E.↗
DOE OSTI2021

Data-Driven Strategies for Accelerated Materials Design

The ongoing revolution of the natural sciences by the advent of machine learning and artificial intelligence sparked significant interest in the material science community in recent years. The intrinsically high dimensionality of the space of realizable materials makes traditional approaches ineffective for large-scale explorations. Modern data science and machine learning tools developed for increasingly complicated problems are an attractive alternative. An imminent climate catastrophe calls for a clean energy transformation by overhauling current technologies within only several years of possible action available. Tackling this crisis requires the development of new materials at an unprecedented pace and scale. For example, organic photovoltaics have the potential to replace existing silicon-based materials to a large extent and open up new fields of application. In recent years, organic light-emitting diodes have emerged as state-of-the-art technology for digital screens and portable devices and are enabling new applications with flexible displays. Reticular frameworks allow the atom-precise synthesis of nanomaterials and promise to revolutionize the field by the potential to realize multifunctional nanoparticles with applications from gas storage, gas separation, and electrochemical energy storage to nanomedicine. In the recent decade, significant advances in all these fields have been facilitated by the comprehensive application of simulation and machine learning for property prediction, property optimization, and chemical space exploration enabled by considerable advances in computing power and algorithmic efficiency. In this Account, we review the most recent contributions of our group in this thriving field of machine learning for material science. We start with a summary of the most important material classes our group has been involved in, focusing on small molecules as organic electronic materials and crystalline materials. Specifically, we highlight the data-driven approaches we employed to speed up discovery and derive material design strategies. Subsequently, our focus lies on the data-driven methodologies our group has developed and employed, elaborating on high-throughput virtual screening, inverse molecular design, Bayesian optimization, and supervised learning. We discuss the general ideas, their working principles, and their use cases with examples of successful implementations in data-driven material discovery and design efforts. Furthermore, we elaborate on potential pitfalls and remaining challenges of these methods. Finally, we provide a brief outlook for the field as we foresee increasing adaptation and implementation of large scale data-driven approaches in material discovery and design campaigns.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Sequential spectral line analysis for accurate density and temperature diagnosis of laboratory opacity measurements

The accuracy of iron opacity calculated in stellar interiors has been questioned since the discovery of the “solar problem” and the discrepancies between the measured and modeled iron opacity reported in 2015. Experimental opacity benchmarks require accurate temperature and density measurements, which were inferred by analyzing tracer magnesium spectra in those experiments. Could the observed discrepancy be explained by insufficient accuracy in the inferred temperature, density, and their uncertainties? Previous analyses may have yielded biased results due to three limitations: (1) simultaneous multi-line fitting, (2) approximations in line-shape models, and (3) exclusion of certain spectral lines due to insufficient background characterization. Notably, the first issue is a common concern for many inversion methods, including Bayesian inferences. We present a refined analysis method that overcomes these limitations, applied to three categories of iron opacity experiments (Anchor 1, 2, and 3). In particular, the sequential fitting method yields unbiased results with more realistic uncertainties by accounting for line inconsistencies in the parameter uncertainties. The average electron temperature and density values are 162 ± 6 eV and (7.0 ± 1.9) × 10 21 cm −3 for six Anchor 1 experiments, 189 ± 7 eV and (3.4 ± 0.3) × 10 22 cm −3 for 21 Anchor 2 experiments, and 201 ± 6 eV and (4.8 ± 1.1) × 10 22 cm −3 for nine Anchor 3 experiments. These results show ∼4% temperature and ∼20% density reproducibility over a decade, which also aligns with the inferred parameter uncertainties. In conclusion, the resulting temperature and density uncertainties lead to a quasi-continuum iron opacity variation of ±4%–7% for wavelengths below 9.5 Å, which is insufficient to explain the significant model-data discrepancies reported in 2015.

Absorption spectroscopy↗
DOE OSTI2022

DIGS: deep inference of galaxy spectra with neural posterior estimation

Abstract With the advent of billion-galaxy surveys with complex data, the need of the hour is to efficiently model galaxy spectral energy distributions (SEDs) with robust uncertainty quantification. The combination of simulation-based inference (SBI) and amortized neural posterior estimation (NPE) has been successfully used to analyse simulated and real galaxy photometry both precisely and efficiently. In this work, we utilise this combination and build on existing literature to analyse simulated noisy galaxy spectra. Here, we demonstrate a proof-of-concept study of spectra that is (a) an efficient analysis of galaxy SEDs and inference of galaxy parameters with physically interpretable uncertainties; and (b) amortized calculations of posterior distributions of said galaxy parameters at the modest cost of a few galaxy fits with Markov chain Monte Carlo (MCMC) methods. We utilise the SED generator and inference framework Prospector to generate simulated spectra, and train a dataset of 2 × 10 6 spectra (corresponding to a five-parameter SED model) with NPE. We show that SBI—with its combination of fast and amortized posterior estimations—is capable of inferring accurate galaxy stellar masses and metallicities. Our uncertainty constraints are comparable to or moderately weaker than traditional inverse-modelling with Bayesian MCMC methods (e.g. 0.17 and 0.26 dex in stellar mass and metallicity for a given galaxy, respectively). We also find that our inference framework conducts rapid SED inference (0.9–1.2 × 10 5 galaxy spectra via SBI/NPE at the cost of 1 MCMC-based fit). With this work, we set the stage for further work that focuses of SED fitting of galaxy spectra with SBI, in the era of JWST galaxy survey programs and the wide-field Roman Space Telescope spectroscopic surveys.

spectroscopy↗
DOE OSTI2021

High-resolution Bayesian spatial autocorrelation (SPAC) quasi-3-D Vs model of Utah FORGE site with a dense geophone array

SUMMARY We expand the application of spatial autocorrelation (SPAC) from typical 1-D Vs profiles to quasi-3-D imaging via Bayesian Monte Carlo inversion (BMCI) using a dense nodal array (49 nodes) located at the Utah Frontier Observatory for Research in Geothermal Energy (FORGE) site. Combinations of 4 and 9 geophones in subarrays provide for 36 and 25 1-D Vs profiles, respectively. Profiles with error bars are determined by calculating coherency functions that fit observations in a frequency range of 0.2–5 Hz. Thus, a high-resolution quasi-3-D Vs model from the surface to 2.0 km depth is derived and shows that surface-parallel sedimentary strata deepen to the west, consistent with a 3-D seismic reflection survey. Moreover, the resulting Vs profile is consistent with a Vs profile derived from distributed acoustic sensing (DAS) data located in a borehole at the FORGE site. The quasi-3-D velocity model shows that the base of the basin dips ∼22° to the west and topography on the basement interface coincident with the Mag Lee Wash suggests that the bedrock interface is an unconformity.

Geochemistry & Geophysics↗
DOE OSTI2020

XRD-PUAT (X-Ray Diffraction - Parameter Uncertainty Analysis Toolkit)

This XRD uncertainty toolkit was built to investigate uncertainty and local least squares topology over a specified parameter space on a single histogram in a gpx GSAS-II file. The parameter uncertainty can be investigated using either a frequentist F-test approach or a Bayesian Inference statistical inversion method on a weighted least squares or peak fit refinements.SAND Number: SAND2020-12227 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Moore, Alexander↗
NASA NTRS1987

Comparing hard and soft prior bounds in geophysical inverse problems

In linear inversion of a finite-dimensional data vector y to estimate a finite-dimensional prediction vector z, prior information about X sub E is essential if y is to supply useful limits for z. The one exception occurs when all the prediction functionals are linear combinations of the data functionals. Two forms of prior information are compared: a soft bound on X sub E is a probability distribution p sub x on X which describeds the observer's opinion about where X sub E is likely to be in X; a hard bound on X sub E is an inequality Q sub x(X sub E, X sub E) is equal to or less than 1, where Q sub x is a positive definite quadratic form on X. A hard bound Q sub x can be softened to many different probability distributions p sub x, but all these p sub x's carry much new information about X sub E which is absent from Q sub x, and some information which contradicts Q sub x. Both stochastic inversion (SI) and Bayesian inference (BI) estimate z from y and a soft prior bound p sub x. If that probability distribution was obtained by softening a hard prior bound Q sub x, rather than by objective statistical inference independent of y, then p sub x contains so much unsupported new information absent from Q sub x that conclusions about z obtained with SI or BI would seen to be suspect.

Backus, George E.↗
NASA NTRS1988

Comparing hard and soft prior bounds in geophysical inverse problems

In linear inversion of a finite-dimensional data vector y to estimate a finite-dimensional prediction vector z, prior information about X sub E is essential if y is to supply useful limits for z. The one exception occurs when all the prediction functionals are linear combinations of the data functionals. Two forms of prior information are compared: a soft bound on X sub E is a probability distribution p sub x on X which describes the observer's opinion about where X sub E is likely to be in X; a hard bound on X sub E is an inequality Q sub x(X sub E, X sub E) is equal to or less than 1, where Q sub x is a positive definite quadratic form on X. A hard bound Q sub x can be softened to many different probability distributions p sub x, but all these p sub x's carry much new information about X sub E which is absent from Q sub x, and some information which contradicts Q sub x. Both stochastic inversion (SI) and Bayesian inference (BI) estimate z from y and a soft prior bound p sub x. If that probability distribution was obtained by softening a hard prior bound Q sub x, rather than by objective statistical inference independent of y, then p sub x contains so much unsupported new information absent from Q sub x that conclusions about z obtained with SI or BI would seen to be suspect.

Backus, George E.↗
NASA NTRS1998

A Conceptual Approach to Assimilating Remote Sensing Data to Improve Soil Moisture Profile Estimates in a Surface Flux/Hydrology Model: Overview - Part 1

Knowledge of the amount of water in the soil is of great importance to many earth science disciplines. Soil moisture is a key variable in controlling the exchange of water and energy between the land surface and the atmosphere. Thus, soil moisture information is valuable in a wide range of applications including weather and climate, runoff potential and flood control, early warning of droughts, irrigation, crop yield forecasting, soil erosion, reservoir management, geotechnical engineering, and water quality. Despite the importance of soil moisture information, widespread and continuous measurements of soil moisture are not possible today. Although many earth surface conditions can be measured from satellites, we still cannot adequately measure soil moisture from space. Research in soil moisture remote sensing began in the mid 1970s shortly after the surge in satellite development. Recent advances in remote sensing have shown that soil moisture can be measured, at least qualitatively, by several methods. Quantitative measurements of moisture in the soil surface layer have been most successful using both passive and active microwave remote sensing, although complications arise from surface roughness and vegetation type and density. Early attempts to measure soil moisture from space-borne microwave instruments were hindered by what is now considered sub-optimal wavelengths (shorter than 5 cm) and the coarse spatial resolution of the measurements. L-band frequencies between 1 and 3 GHz (10-30 cm) have been deemed optimal for detection of soil moisture in the upper few centimeters of soil. The Electronically Steered Thinned Array Radiometer (ESTAR), an aircraft-based instrument operating a 1,4 GHz, has shown great promise for soil moisture determination. Initiatives are underway to develop a similar instrument for space. Existing space-borne synthetic aperture radars (SARS) operating at C- and L-band have also shown some potential to detect surface wetness. The advantage of radar is its much higher resolution than passive microwave systems, but it is currently hampered by surface roughness effects and the lack of a good algorithm based on a single frequency and single polarization. In addition, its repeat frequency is generally low (about 40 days). In the meantime, two new radiometers offer some hope for remote sensing of soil moisture from space. The Tropical Rainfall Measuring Mission (TRMM) Microwave Imager (TMI), launched in November 1997, possesses a 10.65 GHz channel and the Advanced Microwave Scanning Radiometer (AMSR) on both the ADEOS-11 and Earth Observing System AM-1 platforms to be launched in 1999 possesses a 6.9 GHz channel. Aside from issues about interference from vegetation, the coarse resolution of these data will provide considerable challenges pertaining to their application. The resolution of TMI is about 45 km and that of AMSR is about 70 km. These resolutions are grossly inconsistent with the scale of soil moisture processes and the spatial variability of factors that control soil moisture. Scale disparities such as these are forcing us to rethink how we assimilate data of various scales in hydrologic models. Of particular interest is how to assimilate soil moisture data by reconciling the scale disparity between what we can expect from present and future remote sensing measurements of soil moisture and modeling soil moisture processes. It is because of this disparity between the resolution of space-based sensors and the scale of data needed for capturing the spatial variability of soil moisture and related properties that remote sensing of soil moisture has not met with more widespread success. Within a single footprint of current sensors at the wavelengths optimal for this application, in most cases there is enormous heterogeneity in soil moisture created by differences in landcover, soils and topography, as well as variability in antecedent precipitation. It is difficult to interpret the meaning of 'mean' soil moisture under such conditions and even more difficult to apply such a value. Because of the non-linear relationships between near-surface soil moisture and other variables of interest, such as surface energy fluxes and runoff, mean soil moisture has little applicability at such large scales. It is for these reasons that the use of remote sensing in conjunction with a hydrologic model appears to be of benefit in capturing the complete spatial and temporal structure of soil moisture. This paper is Part I of a four-part series describing a method for intermittently assimilating remotely-sensed soil moisture information to improve performance of a distributed land surface hydrology model. The method, summarized in section II, involves the following components, each of which is detailed in the indicated section of the paper or subsequent papers in this series: Forward radiative transfer model methods (section II and Part IV); Use of a Kalman filter to assimilate remotely-sensed soil moisture estimates with the model profile (section II and Part IV); Application of a soil hydrology model to capture the continuous evolution of the soil moisture profile within and below the root zone (section III); Statistical aggregation techniques (section IV and Part II); Disaggregation techniques using a neural network approach (section IV and Part III); and Maximum likelihood and Bayesian algorithms for inversely solving for the soil moisture profile in the upper few cm (Part IV).

Crosson, William L.↗
NASA NTRS2019

Computational Bayesian Methods Applied to Complex Problems in Bio and Astro Statistics

In this dissertation we apply computational Bayesian methods to three distinct problems. In the first chapter, we address the issue of unrealistic covariance matrices used to estimate collision probabilities. We model covariance matrices with a Bayesian Normal-Inverse-Wishart model, which we fit with Gibbs sampling. In the second chapter, we are interested in determining the sample sizes necessary to achieve a particular interval width and establish non-inferiority in the analysis of prevalences using two fallible tests. To this end, we use a third order asymptotic approximation. In the third chapter, we wish to synthesize evidence across multiple domains in measurements taken longitudinally across time, featuring a substantial amount of structurally missing data, and fit the model with Hamiltonian Monte Carlo in a simulation to analyze how estimates of a parameter of interest change across sample sizes.

Elrod, Chris↗
NASA NTRSDate not supplied

Stochastic Reconstruction of Thermal Protection Material Properties from Arc-Jet Experiments

Material response models are used to assess reliability using variances in the bond-line temperature predictions based on uncertainties in trajectory, aerothermal environment, and material properties. A key deficiency in the current approach is that input uncertainties are too often subjective, empirical, or ad-hoc, and are not rigorously linked to the arc-jet test data used to develop the TPS material model. While materials such as PICA are well understood, future missions may require more novel materials such as HEEET where unknown uncertainties have real consequences on the ability to assess reliability. A quantifiable estimate of reliability requires an iterative methodology where the parameters driving the variance in bond-line temperature (for example) are systematically identified. A test campaign to collect data or develop new models can then be identified to reduce those input uncertainties. A Bayesian inference loop defines these connections mathematically, i.e., prior knowledge about uncertainty is updated based on observation. While these concepts are well known (and often applied intuitively in a non-rigorous approach), only recent advances in reduced-order modelling have made them computationally viable methods for engineering. By replacing deterministic inverse methods with stochastic approaches, the hope is new materials proposed for future missions can more rapidly be developed with a greater understanding of the TPS material reliability. Two additional steps for the analysis of arc jet test data are discussed. The first is ability to construct a reduced-order model using material response simulations (Icarus/US3D) of the arc-jet test articles, and the second is the inclusion of this surrogate model in the Bayesian inversion process. Both capabilities will be demonstrated using prior PICA arc-jet test data. The quality of a surrogate model will be investigated and the variances on the calibrated material properties will be compared to our current understanding of the PICA material model.

Material response↗
DOE OSTI2025

Inferring fracture dilation and shear slip from surface deformation utilising trained surrogate models

An important task in energy and CO 2 storage (sequestration) in the subsurface is to verify that the surrounding fractures and faults are not activated, acting as leakage pathways. This is achievable through effective and efficient Measurement, Monitoring and Verification (MMV) plans. In this work, two surrogate models are trained to captures dilation (opening) and shear deformation of fractures, and the associated surface deformation. The trained surrogate model, based on conditional Generative-Adversarial Networks (cGAN) receives fracture apertures from dilational fractures together with fracture slips from shear fractures and predicts the combined surface deformation. An inversion algorithm based on Bayesian framework is proposed to identify the geometry of both types of fractures, as well as volume of dilational fractures and deformation moment induced by shear fractures, all from the measured surface deformation data. The inversion algorithm utilises the Differential Evolution (DE) optimisation technique that has the superior performance in finding the global minimum of cost function. The proposed surrogate-assisted inversion successfully inferred the unknown dip, dip direction and the volume of the dilational fractures as well as the induced deformation moment in shear fractures. The model was further tested for the inversion of a field hydraulic fracturing tilt dataset applying different scenarios with varying unknowns to show the model's performance, as well as incorporating shear deformation for better match with the observed data.

Dilation and shear↗
DOE OSTI2024

Rapid Inverse Parameter Inference Using Physics-Informed Neural Network

As Li-ion batteries become more essential in today's economy, tools need to be developed to accurately and rapidly diagnose a battery's internal state-of-health. Using a Li-ion battery's (high-rate) voltage response, it is proposed to determine a battery's internal state through Bayesian calibration. However, Bayesian calibration is notoriously slow and requires thousands of model runs. To accelerate parameter inference using Bayesian calibration, a surrogate model is developed to replace the underlying physics-based Li-ion model. Developing a surrogate model for rapid Bayesian calibration analysis is discussed for both the single particle model (SPM) and the pseudo two-dimensional (P2D) model. Surrogate models are constructed using physics-informed neural networks (PINNs) that encode the influence of internal properties on observed voltage responses. In practice, a neural network can be trained by: 1) using simulation results of the physics-based model (i.e., a data-loss approach); 2) using the residuals of the governing equations themselves (i.e., a physics-loss approach); or 3) using a combination of simulation results and governing equation residuals. In the present work, PINNs are developed using a variety of training losses and neural network architectures. In this analysis, it is shown that a PINN surrogate model can be reliably trained with only physics-informed loss. However, using a coupled data-informed and physics-loss approach produced the most accurate PINNs.

Bayesian calibration↗
DOE OSTI2023

Hierarchical off-diagonal low-rank approximation of Hessians in inverse problems, with application to ice sheet model initialization

Obtaining lightweight and accurate approximations of discretized objective functional Hessians in inverse problems governed by partial differential equations (PDEs) is essential to make both deterministic and Bayesian statistical large-scale inverse problems computationally tractable. The cubic computational complexity of dense linear algebraic tasks, such as Cholesky factorization, that provide a means to sample Gaussian distributions and determine solutions of Newton linear systems is a computational bottleneck at large-scale. These tasks can be reduced to log-linear complexity by utilizing hierarchical off-diagonal low-rank (HODLR) matrix approximations. In this work, we show that a class of Hessians that arise from inverse problems governed by PDEs are well approximated by the HODLR matrix format. In particular, we study inverse problems governed by PDEs that model the instantaneous viscous flow of ice sheets. In these problems, we seek a spatially distributed basal sliding parameter field such that the flow predicted by the ice sheet model is consistent with ice sheet surface velocity observations. Here, we demonstrate the use of HODLR Hessian approximation to efficiently sample the Laplace approximation of the posterior distribution with covariance further approximated by HODLR matrix compression. Computational studies are performed which illustrate ice sheet problem regimes for which the Gauss–Newton data-misfit Hessian is more efficiently approximated by the HODLR matrix format than the low-rank (LR) format. We then demonstrate that HODLR approximations can be favorable, when compared to global LR approximations, for large-scale problems by studying the data-misfit Hessian associated with inverse problems governed by the first-order Stokes flow model on the Humboldt glacier and Greenland ice sheet.

97 MATHEMATICS AND COMPUTING↗