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NASA NTRS2001

Higher Flux from the Young Sun as an Explanation for Warm Temperatures for Early Earth and Mars

Observations indicate that the Earth was at least warm enough for liquid water to exist as far back as 4 Gyr ago, namely, as early as half a billion years after the formation of the Earth; in fact, there is evidence suggesting that Earth may have been even warmer then than it is now. These relatively warm temperatures required on early Earth are in apparent contradiction to the dimness of the early Sun predicted by the standard solar models. This problem has generally been explained by assuming that Earth's early atmosphere contained huge amounts of carbon dioxide (CO2), resulting in a large enough greenhouse effect to counteract the effect of a dimmer Sun. However, recent work places an upper limit of 0.04 bar on the partial pressure of CO2 in the period from 2.75 to 2.2 Gyr ago, based on the absence of siderite in paleosols; this casts doubt on the viability of a strong CO2 greenhouse effect on early Earth. The existence of liquid water on early Mars has been even more of a puzzle; even the maximum possible CO2 greenhouse effect cannot yield warm enough Martian surface temperatures. These problems can be resolved simultaneously for both Earth and Mars, if the early Sun was brighter than predicted by the standard solar models. This could be accomplished if the early Sun was slightly more massive than it is now, i.e., if the solar wind was considerably stronger in the past than at present. A slightly more massive young Sun would have left fingerprints on the internal structure of the present Sun. Today, helioseismic observations exist that can measure the internal structure of the Sun with very high precision. The task undertaken here was to compute solar models with the highest precision possible at this time, starting with slightly greater initial masses. These were evolved to the present solar age, where comparisons with the helioseismic observations could be made. Our computations also yielded the time evolution of the solar flux at the planets - a key input to the climates of early Earth and Mars. Early solar mass loss is not the only influence that can alter the internal structure of the present Sun. There are minor uncertainties in the physics of the solar models and in the key observed solar parameters that also affect the present Sun's internal structure. It was therefore imperative to obtain an understanding of the effects of these other uncertainties, in order to disentangle them from the fingerprints that might be left by early solar mass loss. From these considerations, our work was divided into two parts: (1) We first computed the evolution of standard solar models with input parameters varied within their uncertainties, to determine their effect on the observable helioseismic quantities; (2) We then computed non-standard solar models with higher initial masses to test against the helioseismological observations.

Sackmann, I.-Juliana↗

NASA NTRS1986

Design of robust failure detection filters

An essential aspect of the design of control systems for large, flexible spacecraft is fault tolerance. Because it is anticipated that a large number of sensors and actuators will be required to realize good control over these assemblies, the detection and isolation of component failures cannot be based on direct comparisons among replicated components. Instead, the notion of 'analytic redundancy' must be employed for the FDI function. Unfortunately this makes the FDI function sensitive to modeling errors which are certain to exist in the large space structure problem due to model truncation and parameter uncertainty. This paper addresses the robustness to model error of one method of FDI residual generation - the failure detection filter. Initial designs were found to be extremely sensitive to modeling error. The sources of this sensitivity are analyzed and modifications to the design are suggested. The improved filter is shown to have much better visibility of the failure signatures relative to the background due to modeling error.

San Martin, A. M.↗

NASA NTRS2014

Assessment of NASA GISS CMIP5 and Post-CMIP5 Simulated Clouds and TOA Radiation Budgets Using Satellite Observations. Part I: Cloud Fraction and Properties

Although many improvements have been made in phase 5 of the Coupled Model Intercomparison Project (CMIP5), clouds remain a significant source of uncertainty in general circulation models (GCMs) because their structural and optical properties are strongly dependent upon interactions between aerosol/cloud microphysics and dynamics that are unresolved in such models. Recent changes to the planetary boundary layer (PBL) turbulence and moist convection parameterizations in the NASA GISS Model E2 atmospheric GCM(post-CMIP5, hereafter P5) have improved cloud simulations significantly compared to its CMIP5 (hereafter C5) predecessor. A study has been performed to evaluate these changes between the P5 and C5 versions of the GCM, both of which used prescribed sea surface temperatures. P5 and C5 simulated cloud fraction (CF), liquid water path (LWP), ice water path (IWP), cloud water path (CWP), precipitable water vapor (PWV), and relative humidity (RH) have been compared to multiple satellite observations including the Clouds and the Earth's Radiant Energy System-Moderate Resolution Imaging Spectroradiometer (CERES-MODIS, hereafter CM), CloudSat- Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations (CALIPSO; hereafter CC), Atmospheric Infrared Sounder (AIRS), and Advanced Microwave Scanning Radiometer for Earth Observing System (AMSR-E). Although some improvements are observed in the P5 simulation on a global scale, large improvements have been found over the southern midlatitudes (SMLs), where correlations increased and both bias and root-mean-square error (RMSE) significantly decreased, in relation to the previous C5 simulation, when compared to observations. Changes to the PBL scheme have resulted in improved total column CFs, particularly over the SMLs where marine boundary layer (MBL) CFs have increased by nearly 20% relative to the previous C5 simulation. Globally, the P5 simulated CWPs are 25 gm22 lower than the previous C5 results. The P5 version of the GCM simulates PWV and RH higher than its C5 counterpart and agrees well with the AMSR-E and AIRS observations. The moister atmospheric conditions simulated by P5 are consistent with the CF comparison and provide a strong support for the increase in MBL clouds over the SMLs. Over the tropics, the P5 version of the GCM simulated total column CFs and CWPs are slightly lower than the previous C5 results, primarily as a result of the shallower tropical boundary layer in P5 relative to C5 in regions outside the marine stratocumulus decks.

General circulation models↗

NASA NTRS1998

Prediction of Natural Frequency and Buckling Load Variability due to Uncertainty in Material Properties by Convex Modeling

Composite materials are widely used in various types of engineering structures. To a large extent, the properties of composite materials are dependent on the fabrication process. But even the composite materials manufactured by the same process may demonstrate differences in their elastic properties. For design purposes, one should be aware of the potential variations in load-carrying capacity and dynamic behavior of such structures that can arise due to the uncertainty in elastic moduli. A more realistic analysis of composite structures should be performed with the variations of the elastic moduli being taken into consideration at the same time. The present paper is a generalization of a study where the influence of uncertainty in elastic moduli on the axial buckling load was discussed. Here, we consider another case of buckling, shells under uniform external pressure. In addition, this paper deals with the variability of natural frequencies by use of convex modeling, which is apparently the first study of this kind in the literature. A numerical approach to the uncertainty problem is nonlinear programming, which we apply to solve the same problem to generate a set of comparable numerical data. The results from both methods show good agreement throughout. Thus, the effectiveness of the analytic convex modeling is clearly demonstrated. The bounds of he natural frequency and the buckling load provide the designer with a better view of the vibrational behavior and the actual load carrying capacities possessed by the composite structure.

Li, Y. W.↗

DOE OSTI2025

GPR_calculator: An on-the-fly surrogate model to accelerate massive nudged elastic band calculations

We present GPR_calculator, a package based on Python and C++ programming languages to build an on-the-fly surrogate model using Gaussian Process Regression (GPR) to approximate computationally expensive electronic structure calculations. The key idea is to dynamically train a GPR model during the simulation that can accurately predict energies and forces with uncertainty quantification. When the uncertainty is high, the costly electronic structure calculation is performed to obtain the ground truth data, which is then used to update the GPR model. To illustrate the effectiveness of GPR_calculator, we demonstrate its application in Nudged Elastic Band (NEB) simulations of surface diffusion and reactions, achieving 3-10 times acceleration compared to pure ab initio calculations. The source code is available at https://github.com/MaterSim/GPR_calculator.

Gaussian process regression↗

DOE OSTI2022

Microstructure-Sensitive Uncertainty Quantification for Crystal Plasticity Finite Element Constitutive Models Using Stochastic Collocation Methods

Uncertainty quantification (UQ) plays a major role in verification and validation for computational engineering models and simulations, and establishes trust in the predictive capability of computational models. In the materials science and engineering context, where the process-structure-property-performance linkage is well known to be the only road mapping from manufacturing to engineering performance, numerous integrated computational materials engineering (ICME) models have been developed across a wide spectrum of length-scales and time-scales to relieve the burden of resource-intensive experiments. Within the structure-property linkage, crystal plasticity finite element method (CPFEM) models have been widely used since they are one of a few ICME toolboxes that allows numerical predictions, providing the bridge from microstructure to materials properties and performances. Several constitutive models have been proposed in the last few decades to capture the mechanics and plasticity behavior of materials. While some UQ studies have been performed, the robustness and uncertainty of these constitutive models have not been rigorously established. In this work, we apply a stochastic collocation (SC) method, which is mathematically rigorous and has been widely used in the field of UQ, to quantify the uncertainty of three most commonly used constitutive models in CPFEM, namely phenomenological models (with and without twinning), and dislocation-density-based constitutive models, for three different types of crystal structures, namely face-centered cubic (fcc) copper (Cu), body-centered cubic (bcc) tungsten (W), and hexagonal close packing (hcp) magnesium (Mg). Our numerical results not only quantify the uncertainty of these constitutive models in stress-strain curve, but also analyze the global sensitivity of the underlying constitutive parameters with respect to the initial yield behavior, which may be helpful for robust constitutive model calibration works in the future.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Toward shell model interactions with credible uncertainties

Background: The nuclear shell model is a powerful framework for predicting nuclear structure observables, but relies on interaction matrix elements fit to experimental data as its inputs. Extending the shell model's applicability, particularly toward dripline nuclei, requires efficient fitting methods and credible uncertainty quantification. Traditional approaches face computational challenges and may underestimate uncertainties. Purpose: We develop and test a framework combining eigenvector continuation and Markov chain Monte Carlo to efficiently fit shell model interaction matrix elements and quantify their uncertainties. Methods: Eigenvector continuation is used to emulate shell model calculations, reducing computational costs. The emulator enables Markov chain Monte Carlo sampling to optimize interaction matrix elements and rigorously assess parametric uncertainties. Here, the framework is benchmarked using the USDB interaction in the 𝑠⁢𝑑 shell. Results: The emulator reproduces the USDB interaction with negligible error, validating its use in shell model fitting applications. However, we find that to obtain credible predictive intervals, the model defect of the shell model itself, rather than experimental or emulator error, must be taken into account in order to obtain credible uncertainties. Conclusions: The proposed framework provides an efficient and rigorous approach for fitting shell model interactions and quantifying uncertainties. Further, the normality assumption used in the past appears sufficient to describe the distribution of interaction matrix elements. However, it is crucial to account for model correlations to avoid underestimating uncertainties.

Nuclear forces↗

DOE OSTI2021

Developing Uncertainty Quantification Strategies in Electromagnetic Problems Involving Highly Resonant Cavities

High-quality factor resonant cavities are challenging structures to model in electromagnetics owing to their large sensitivity to minute parameter changes. Therefore, uncertainty quantification (UQ) strategies are pivotal to understanding key parameters affecting the cavity response. Furthermore, we discuss here some of these strategies focusing on shielding effectiveness (SE) properties of a canonical slotted cylindrical cavity that will be used to develop credibility evidence in support of predictions made using computational simulations for this application.

47 OTHER INSTRUMENTATION↗

NASA NTRS1989

Evaluation of predictive accuracy in structural dynamic models

The evaluation of the predictive accuracy of dynamic models for future large space structures is addressed. Mass and stiffness uncertainties derived from a comparison of analytical and experimental modes are used to evaluate the uncertainty of response predictions based on the analytical model.

Hasselman, T. K.↗

NASA NTRS2016

Substructure Versus Property-Level Dispersed Modes Calculation

This paper calculates the effect of perturbed finite element mass and stiffness values on the eigenvectors and eigenvalues of the finite element model. The structure is perturbed in two ways: at the "subelement" level and at the material property level. In the subelement eigenvalue uncertainty analysis the mass and stiffness of each subelement is perturbed by a factor before being assembled into the global matrices. In the property-level eigenvalue uncertainty analysis all material density and stiffness parameters of the structure are perturbed modified prior to the eigenvalue analysis. The eigenvalue and eigenvector dispersions of each analysis (subelement and property-level) are also calculated using an analytical sensitivity approximation. Two structural models are used to compare these methods: a cantilevered beam model, and a model of the Space Launch System. For each structural model it is shown how well the analytical sensitivity modes approximate the exact modes when the uncertainties are applied at the subelement level and at the property level.

Stewart, Eric C.↗

NASA NTRS2004

Neural network uncertainty assessment using Bayesian statistics: a remote sensing application

Neural network (NN) techniques have proved successful for many regression problems, in particular for remote sensing; however, uncertainty estimates are rarely provided. In this article, a Bayesian technique to evaluate uncertainties of the NN parameters (i.e., synaptic weights) is first presented. In contrast to more traditional approaches based on point estimation of the NN weights, we assess uncertainties on such estimates to monitor the robustness of the NN model. These theoretical developments are illustrated by applying them to the problem of retrieving surface skin temperature, microwave surface emissivities, and integrated water vapor content from a combined analysis of satellite microwave and infrared observations over land. The weight uncertainty estimates are then used to compute analytically the uncertainties in the network outputs (i.e., error bars and correlation structure of these errors). Such quantities are very important for evaluating any application of an NN model. The uncertainties on the NN Jacobians are then considered in the third part of this article. Used for regression fitting, NN models can be used effectively to represent highly nonlinear, multivariate functions. In this situation, most emphasis is put on estimating the output errors, but almost no attention has been given to errors associated with the internal structure of the regression model. The complex structure of dependency inside the NN is the essence of the model, and assessing its quality, coherency, and physical character makes all the difference between a blackbox model with small output errors and a reliable, robust, and physically coherent model. Such dependency structures are described to the first order by the NN Jacobians: they indicate the sensitivity of one output with respect to the inputs of the model for given input data. We use a Monte Carlo integration procedure to estimate the robustness of the NN Jacobians. A regularization strategy based on principal component analysis is proposed to suppress the multicollinearities in order to make these Jacobians robust and physically meaningful.

Neural Networks (Computer)↗

NASA NTRS1993

Research in robust control for hypersonic aircraft

The research during the second reporting period has focused on robust control design for hypersonic vehicles. An already existing design for the Hypersonic Winged-Cone Configuration has been enhanced. Uncertainty models for the effects of propulsion system perturbations due to angle of attack variations, structural vibrations, and uncertainty in control effectiveness were developed. Using H(sub infinity) and mu-synthesis techniques, various control designs were performed in order to investigate the impact of these effects on achievable robust performance.

Calise, A. J.↗

DOE OSTI2025

Understanding Model Inadequacy in TRISO Nuclear Fuel Fission Products Release Models: Empirical and Mechanistic Approaches

The increasing use of tristructural isotropic (TRISO) particle fuel in both advanced and existing reactors necessitates a thorough evaluation of uncertainties and shortcomings in TRISO fission product release models. These inadequacies arise from the simplifications made in computational models compared to experimental data. Utilizing the BISON fuel performance code and experimental data from the Advanced Gas Reactor (AGR) program provides a unique chance to rigorously assess these inadequacies within a Bayesian uncertainty quantification (UQ) framework. This study contrasts the standard Bayesian framework with the Kennedy-O'Hagan (KOH) framework, which explicitly accounts for modeling inadequacies, in the context of UQ for TRISO silver release models. It examines both the traditional Arrhenius equation and a more advanced lower-length-scale (LLS)-informed model that incorporates microstructure information. The inverse UQ process applied to AGR-2 and AGR-3/4 datasets identified modeling inadequacy as the primary source of uncertainty, with experimental noise also being significant, while model parameter uncertainty was minimal. Both the Arrhenius and LLS-informed models showed similar levels of modeling inadequacy. For forward predictive UQ using the AGR-1 dataset, the KOH framework enhanced the accuracy and quality of quantified uncertainties by approximately 30% and 40%, respectively, compared to the standard Bayesian framework. This improvement was observed for both the Arrhenius and LLS-informed models. At the engineering scale, both models performed similarly, but the LLS-informed model outperformed the Arrhenius equation at the mesoscale. These findings underscore the importance of explicitly considering modeling inadequacy in the UQ process and highlight the need for ongoing refinement of physics-based models to address these shortcomings.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Towards robust autonomous impedance spectroscopy analysis: A calibrated hierarchical Bayesian approach for electrochemical impedance spectroscopy (EIS) inversion

Distribution-based analyses, such as the distribution of relaxation times (DRT) and the distribution of diffusion times (DDT), present model-free alternatives to equivalent circuit modeling for analysis of electrochemical impedance spectroscopy (EIS) data. However, reconstructing such distributions from noisy impedance data is an ill-posed problem that must be solved with specialized inversion algorithms, requiring careful control and tuning. Furthermore, most inversion algorithms developed to date can only solve problems of limited complexity. Herein, we present a new hierarchical Bayesian method for EIS inversion, leveraging efficient algorithms for optimization and Hamiltonian Monte Carlo (HMC) sampling to solve models of arbitrary complexity. We overcome the challenge of ad-hoc parameter tuning by encoding intrinsic characteristics of the DRT and DDT into flexible prior distributions and “pre-calibrating” the model to simulated data. This approach is versatile, highly robust to noise, and provides quantitative estimates of both the error structure of the data and the uncertainty in the recovered distributions. The model is validated with simulated data to demonstrate accurate recovery of the DRT and the DDT. The method also shows promise for simultaneous recovery of multiple distributions, raising the intriguing possibility of semi-autonomous EIS analysis and ad-hoc model construction. Finally, the practical utility of the method is illustrated with experimental data. Throughout, we draw comparisons to several recently published EIS inversion methodologies.

36 MATERIALS SCIENCE↗

NASA NTRS1996

An Inversion of Gravity and Topography for Mantle and Crustal Structure on Mars

Analysis of the gravity and topography of Mars presently provides our primary quantitative constraints on the internal structure of Mars. We present an inversion of the long-wavelength (harmonic degree less than or equal to 10) gravity and topography of Mars for lateral variations of mantle temperature and crustal thickness. Our formulation incorporates both viscous mantle flow (which most prior studies have neglected) and isostatically compensated density anomalies in the crust and lithosphere. Our nominal model has a 150-km-thick high-viscosity surface layer over an isoviscous mantle, with a core radius of 1840 km. It predicts lateral temperature variations of up to a few hundred degrees Kelvin relative to the mean mantle temperature, with high temperature under Tharsis and to a lesser extent under Elysium and cool temperatures elsewhere. Surprisingly, the model predicts crustal thinning beneath Tharsis. If correct, this implies that thinning of the crust by mantle shear stresses dominates over thickening of the crust by volcanism. The major impact basins (Hellas, Argyre, Isidis, Chryse, and Utopia) are regions of crustal thinning, as expected. Utopia is also predicted to be a region of hot mantle, which is hard to reconcile with the surface geology. An alternative model for Utopia treats it as a mascon basin. The Utopia gravity anomaly is consistent with the presence of a 1.2 to 1.6 km thick layer of uncompensated basalt, in good agreement with geologic arguments about the amount of volcanic fill in this area. The mantle thermal structure is the dominant contributor to the observed geoid in our inversion. The mantle also dominates the topography at the longest wavelengths, but shorter wavelengths (harmonic degrees greater than or equal to 4) are dominated by the crustal structure. Because of the uncertainty about the appropriate numerical values for some of the model's input parameters, we have examined the sensitivity of the model results to the planetary structural model (core radius and core and mantle densities), the mantle's viscosity stratification, and the mean crustal thickness. The model results are insensitive to the specific thickness or viscosity contrast of the high-viscosity surface layer and to the mean crustal thickness in the range 25 to 100 km. Models with a large core radius or with an upper mantle low-viscosity zone require implausibly large lateral variations in mantle temperature.

Kiefer, Walter S.↗

DOE OSTI2025

Unpacking model inadequacy: The quantification of silver release from TRISO fuel by considering empirical and mechanistic approaches

Increasing adoption of the proposed tristructural isotropic (TRISO) particle fuel for both advanced and existing reactors makes it critical to assess and address any uncertainties and inadequacies of TRISO fission product release models. Model inadequacy stems from simplifications made to the computational model when compared to the experiments. The modeling and simulation efforts conducted using the BISON fuel performance code, along with the experimental campaigns carried out under the Advanced Gas Reactor Fuel Development and Qualification Program, afford a unique opportunity to conduct a rigorous modeling inadequacy assessment within the Bayesian uncertainty quantification (UQ) framework. Here, this study compares the standard Bayesian framework against the Kennedy-O'Hagan (KOH) framework, which explicitly represents modeling inadequacy, in regard to UQ for TRISO silver release models. For this purpose, both the traditional Arrhenius equation fitted to experimental data and the more advanced lower-length-scale (LLS)-informed model, which considers microstructure information, are independently considered. Applying the inverse UQ process on the AGR-2 and -3/4 datasets revealed modeling inadequacy to be the most dominant source of uncertainty. Experimental noise uncertainty is also significant; however, model parameter uncertainty can be considered negligible. Interestingly, both the Arrhenius equation and the LLS-informed model demonstrated similar levels of modeling inadequacy. For the forward predictive UQ, the KOH framework improved both the accuracy and quality of quantified uncertainties in comparison to the standard Bayesian framework. This is true for both the Arrhenius equation and the LLS-informed model. In comparing these modeling approaches, both demonstrated similar performance at the engineering scale, while the LLS-informed model expectedly outperformed the Arrhenius equation at the mesoscale. These conclusions highlight the importance of explicitly accounting for modeling inadequacy in the UQ process, and reinforce the need for continuous refinement of physics-based models in order to address the modeling inadequacy.

Advanced reactors↗

NASA NTRS1994

An optimization-based approach for integrated controls-structures design of flexible spacecraft

The control of flexible spacecraft is a difficult problem because of large number of elastic modes; low value, closely-spaced frequencies; very small damping; and uncertainties in math models. The traditional design approach is to design the structure first and then to design the control system. This view-graph presentation develops a methodology for spacecraft design which addresses control/structure interaction issues, produces technology for simultaneous control/structure design, and translates into algorithms and computational tools for practical integrated computer-aided design.

Maghami, P. G.↗

DOE OSTI2026

3D seismic imaging of a fracture damage zone controlling reservoir compartmentalization at the Raft River EGS using multi-azimuth walkaway VSP

Accurate imaging of steeply dipping fracture zones in crystalline enhanced geothermal systems (EGS) is critical for constraining permeability architecture and guiding stimulation design. However, such structures remain poorly resolved by conventional surface seismic methods. We present a fully three-dimensional (3D) elastic-waveform inversion-migration workflow applied to multi-azimuth walkaway vertical seismic profiling (VSP) data acquired in a deviated borehole at the Raft River EGS. The workflow integrates first-arrival traveltime tomography, multi-scale elastic waveform inversion (EWI), and elastic least-squares reverse-time migration (ELSRTM) to recover high-resolution compressional-and shear-wave velocity models and to image structural discontinuities in the crystalline basement. The results reveal a laterally continuous low-velocity anomaly, with shear-wave velocity reductions of 25-30%, consistent with fractureinduced mechanical weakening. Two steeply dipping discontinuities bound a 50-80 m wide fracture damage zone. Independent constraints from microseismic clustering and geochemical compartmentalization corroborate the geometry and structural significance of this feature. Synthetic modeling further confirms that structures of this scale are resolvable (~30 m). These findings indicate that the Narrows structure is a distributed fracture damage zone rather than a discrete fault plane. By resolving fracture-zone geometry at the tens-of-meters scale using a single borehole, this workflow provides a practical and transferable approach for improving structural characterization, reducing uncertainty in permeability architecture, and supporting reservoir modeling and stimulation design in fractured crystalline EGS reservoirs.

58 GEOSCIENCES↗