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DOE OSTI2022

A probabilistic inverse prediction method for predicting plutonium processing conditions

In the past decade, nuclear chemists and physicists have been conducting studies to investigate the signatures associated with the production of special nuclear material (SNM). In particular, these studies aim to determine how various processing parameters impact the physical, chemical, and morphological properties of the resulting special nuclear material. By better understanding how these properties relate to the processing parameters, scientists can better contribute to nuclear forensics investigations by quantifying their results and ultimately shortening the forensic timeline. This paper aims to statistically analyze and quantify the relationships that exist between the processing conditions used in these experiments and the various properties of the nuclear end-product by invoking inverse methods. In particular, these methods make use of Bayesian Adaptive Spline Surface models in conjunction with Bayesian model calibration techniques to probabilistically determine processing conditions as an inverse function of morphological characteristics. Not only does the model presented in this paper allow for providing point estimates of a sample of special nuclear material, but it also incorporates uncertainty into these predictions. This model proves sufficient for predicting processing conditions within a standard deviation of the observed processing conditions, on average, provides a solid foundation for future work in predicting processing conditions of particles of special nuclear material using only their observed morphological characteristics, and is generalizable to the field of chemometrics for applicability across different materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1986

A direct-inverse method for the prediction of transonic and separated flows about airfoils at high angles of attack

A direct-inverse technique and computer program called TAMSEP that can be used for the analysis of the flow about airfoils at subsonic and low transonic freestream velocities is presented. The method is based upon a direct-inverse nonconservative full potential inviscid method, a Thwaites laminar boundary layer technique, and the Barnwell turbulent momentum integral scheme; and it is formulated using Cartesian coordinates. Since the method utilizes inverse boundary conditions in regions of separated flow, it is suitable for predicting the flowfield about airfoils having trailing edge separated flow under high lift conditions. Comparisons with experimental data indicate that the method should be a useful tool for applied aerodynamic analyses.

Carlson, L. A.↗

NASA NTRSDate not supplied

Comparing Acoustic Prediction Methods for Additively Manufactured Porous Strutures

While macroscale methods for predicting the acoustic properties of porous structures have been popular in the past, they often require time-consuming manufacturing and testing workflows. Meanwhile, microscale approaches allow the prediction of transport parameters based exclusively on a periodic structure’s unit cell geometry. Here, we compare these methods to predict the characteristic impedance of additively manufactured porous structures. We use the microscale approach to estimate the geometry’s transport parameters, then predict the characteristic properties using the Johnson-Champoux-Allard (JCA) model. We measure the acoustic properties of the printed structures using a normal incidence impedance tube and estimate the transport parameters using an inverse characterization approach. We use the two-thickness method as a macroscale approach to predict the characteristic properties from the measured surface impedances of two sample thicknesses. Finally, we compare these characteristic prediction methods. Our results show that the inverse characterization and two-thickness methods offer the closest match to the measured values at low frequencies.

impedance↗

NASA NTRS2018

Affine Generalized Inverse for Optimal Control Allocation

This research is a follow on to the "Optimal Control Prediction Method for Control Allocation" paper in which the Prediction Method iterative algorithm was introduced. Previously, the Prediction Method was shown to provide optimal control allocation solutions over the entire Attainable Moment Set for the Moore-Penrose and the generalized (weighted) inverse. As an extension to the Prediction Method, this paper introduces a family of Moore Penrose Affine Generalized Inverses, applicable for all moments, which compute control allocation solutions using a constant matrix and fixed null-space vector. The Moore-Penrose Affine Generalized Inverse is proven to yield equivalent solutions to those of the Prediction Method and therefore is guaranteed to yield Moore-Penrose optimal control allocation solutions. While the Prediction Method is applicable for any moment along an a priori specified moment direction, the Affine Generalized Inverse is shown to yield optimal control allocation solutions in a neighborhood of the given moment which is not restricted to a specified moment direction. Furthermore, the Affine Generalized Inverse is shown to provide the time derivative of optimal control allocation solutions and to facilitate maintaining solutions within control effector rate limitations. The Moore-Penrose Affine Generalized Inverse is broadened to encompass any arbitrary (weighted) Affine Generalized Inverse. Finally, a method of creating a moment lookup table is outlined to utilize the Affine Generalized Inverse as an offline control allocation solution for all moments in the Attainable Moment Set.

Acheson, Michael J.↗

DOE OSTI2022

A deep learning-based direct forecasting of CO 2 plume migration

Accurate and timely forecasts of CO 2 plume evolution in geological reservoirs are crucial for CO 2 migration detection, leakage risk assessment, and operation decision support. Conventional forecasting usually adopts a two-step strategy, first calibrating reservoir model parameters against observations using iterative inverse modeling (or history matching) and then applying the calibrated model for predictions. This method impedes real-time forecasts due to the heavy computational demand in inverse modeling and may suffer from poor prediction accuracy because of the limited observation data. In this work, we propose a deep learning-based latent space mapping framework to forecast CO 2 plume migration directly by avoiding the inverse modeling. We first use the convolutional autoencoder to map the high-dimensional complex plume extents onto low-dimensional latent space. Next, we use neural networks to learn the relationship between the observation variables and the prediction latent variables. And then for given observation data, we infer the prediction values directly. This one-step direct forecasting is computationally efficient which requires a few number of parallelizable reservoir simulations and it can provide accurate predictions with limited observations by learning the observation-prediction relationship in the reduced dimension. Therefore, our proposed method enables an in-time forecast of dynamic CO 2 plume distributions. In this work, we demonstrate the effectiveness and accuracy of our method in predicting the CO 2 plume migration using four metrics such as plume area, centroid movement distance, and plume spreading in the primary and secondary directions. And the spatio-temporal evolution patterns of plume migration under diverse geological complexities are also accurately quantified.

15 GEOTHERMAL ENERGY↗

DOE OSTI2023

Using the Shallow Strain Tensor to Characterize Deep Geologic Reservoirs

Abstract Storing and recovering water, carbon, and heat from geologic reservoirs is central to managing resources in a changing climate. We tested the hypothesis that the strain tensor caused by injecting or producing fluids can be measured at shallow depths and interpreted to advance understanding of underlying deep aquifers or reservoirs. Geodetic‐grade strainmeters were deployed at 30 m depth overlying the Bartlesville Formation, a 500‐m‐deep sandstone near Tulsa, OK. The strainmeters are 220 m east of injection well 9A completed in a permeable lens at the base of the Bartlesville Formation. Water was injected into well 9A at approximately 1.0 L/s during four tests that ranged in duration from a few hours to a few weeks. The horizontal strain increased (tension) and the circumferential strain was a few times larger than the radial strain. The vertical strain decreased (compression) during injection. Strain rates were approximately 100 nε/day during the first few hours, but the rates decreased and were approximately 10 nε/day during most of the tests. Four independent methods of poroelastic simulation and inversion predict reservoir properties and geometries that are similar to each other and consistent with independent information about the reservoir. All strain interpretations predict that a boundary to the permeable lens occurs beneath the vicinity of the strainmeters, which is consistent with core data from the site. The boundary of the permeable lens is located by matching the vertical, radial and circumferential strains, which demonstrates the value of measuring the strain tensor.

Murdoch, Lawrence C.↗

NASA NTRS2001

Global Bathymetric Prediction For Ocean Modeling and Marine Geophysics

We proposed to construct a complete bathymetric map of the oceans at a 3-10 km resolution by combining all of the available depth soundings collected over the past 30 years with high resolution marine gravity information provided by the Geosat, ERS-1/2, and Topex/Poseidon altimeters. Detailed bathymetry is essential for understanding physical oceanography and marine geophysics. Currents and tides are controlled by the overall shapes of the ocean basins as well as the smaller sharp ocean ridges and seamounts. Because erosion rates are low in the deep oceans, detailed bathymetry reveals the mantle convection patterns, the plate boundaries, the cooling/subsidence of the oceanic lithosphere, the oceanic plateaus, and the distribution of off-ridge volcanoes. We proposed to: (1) Accumulate all available depth soundings collected over the past 30 years; (2) Use the short wavelength (< 160 km) satellite gravity information to interpolate between sparse ship soundings; (3) Improve the resolution of the marine gravity field using enhanced estimates along repeat altimeter profiles together with the dense altimeter measurements; (4) Refine/improve bathymetric predictions using the improved resolution gravity field and also by investigating computer-intensive methods for bathymetric prediction such as inverse theory; and (5) Produce a 'Globe of the Earth' similar to the globe of Venus prepared by the NASA Magellan investigation. This will also include the best available digital land data.

Sandwell, David T.↗

DOE OSTI2024

Selecting Appropriate Model Complexity: An Example of Tracer Inversion for Thermal Prediction in Enhanced Geothermal Systems

Abstract A major challenge in the inversion of subsurface parameters is the ill‐posedness issue caused by the inherent subsurface complexities and the generally spatially sparse data. Appropriate simplifications of inversion models are thus necessary to make the inversion process tractable and meanwhile preserve the predictive ability of the inversion results. In this study, we investigate the effect of model complexity on fracture aperture inversion and thermal performance prediction in a field‐scale EGS model. Principal component analysis was used to map the aperture field to a low‐dimensional latent space. The complexity of the inversion model was quantitatively represented by the percentage of total variance in the original aperture fields preserved by the latent space. Tracer, pressure and flow rate data were used to invert for fracture aperture through an ensemble‐based inversion method, and the inferred aperture field was used to predict thermal performance. With an over‐simplified aperture model, ensemble collapse occurred. The inverted aperture models failed to resolve necessary flow and transport features, leading to a biased thermal performance prediction. A complex aperture model involved excessive features and was prone to overinterpreting the inversion data. Both the tracer/pressure/flow rate data reproduction and thermal prediction showed significant uncertainties, making it difficult to properly estimate long‐term thermal performance. Fortunately, our results indicate that there exists an appropriate model complexity which can simultaneously match inversion data and predict thermal performance with an acceptable uncertainty. The quality of the fit of tracer data appears to be a useful indicator of such an appropriate model complexity.

15 GEOTHERMAL ENERGY↗

NASA NTRS1982

A comprehensive method for preliminary design optimization of axial gas turbine stages

A method is presented that performs a rapid, reasonably accurate preliminary pitchline optimization of axial gas turbine annular flowpath geometry, as well as an initial estimate of blade profile shapes, given only a minimum of thermodynamic cycle requirements. No geometric parameters need be specified. The following preliminary design data are determined: (1) the optimum flowpath geometry, within mechanical stress limits; (2) initial estimates of cascade blade shapes; (3) predictions of expected turbine performance. The method uses an inverse calculation technique whereby blade profiles are generated by designing channels to yield a specified velocity distribution on the two walls. Velocity distributions are then used to calculate the cascade loss parameters. Calculated blade shapes are used primarily to determine whether the assumed velocity loadings are physically realistic. Model verification is accomplished by comparison of predicted turbine geometry and performance with four existing single stage turbines.

Jenkins, R. M.↗

NASA NTRS2013

Uncertainty Quantification in Remaining Useful Life of Aerospace Components using State Space Models and Inverse FORM

This paper investigates the use of the inverse first-order reliability method (inverse- FORM) to quantify the uncertainty in the remaining useful life (RUL) of aerospace components. The prediction of remaining useful life is an integral part of system health prognosis, and directly helps in online health monitoring and decision-making. However, the prediction of remaining useful life is affected by several sources of uncertainty, and therefore it is necessary to quantify the uncertainty in the remaining useful life prediction. While system parameter uncertainty and physical variability can be easily included in inverse-FORM, this paper extends the methodology to include: (1) future loading uncertainty, (2) process noise; and (3) uncertainty in the state estimate. The inverse-FORM method has been used in this paper to (1) quickly obtain probability bounds on the remaining useful life prediction; and (2) calculate the entire probability distribution of remaining useful life prediction, and the results are verified against Monte Carlo sampling. The proposed methodology is illustrated using a numerical example.

Sankararaman, Shankar↗

NASA NTRS1990

A direct-inverse method for transonic and separated flows about airfoils

A direct-inverse technique and computer program called TAMSEP that can be used for the analysis of the flow about airfoils at subsonic and low transonic freestream velocities is presented. The method is based upon a direct-inverse nonconservative full potential inviscid method, a Thwaites laminar boundary layer technique, and the Barnwell turbulent momentum integral scheme; and it is formulated using Cartesian coordinates. Since the method utilizes inverse boundary conditions in regions of separated flow, it is suitable for predicting the flow field about airfoils having trailing edge separated flow under high lift conditions. Comparisons with experimental data indicate that the method should be a useful tool for applied aerodynamic analyses.

Carlson, Leland A.↗

DOE OSTI2023

Technical Report on Waveform Fit Metrics for Global Models

The new WAVEFORMS Initiative in the Ground-based Nuclear Detonation Detection (GNDD) program includes an increased emphasis on the development of Earth models and methods to predict entire seismic and acoustic waveforms more accurately. In general, this increased emphasis is predicated on the need to better characterize seismic events and provide improved model-based discrimination between event types including earthquakes and explosions. More specifically, while current moment tensor inversion methods tend to work well for larger events (M>~4) using tuned 1-D Earth models, the development of state-of-the-art 3-D models and methods is required for the prediction of shorter period waves over large areas for discrimination of smaller events. There is no standard metric for model-based waveform prediction accuracy used in the waveform modeling/inversion community. However, there are several popular waveform misfit definitions; and minimizing the corresponding objective functions is the goal of waveform inversion. Some example misfit definitions employed for adjoint waveform tomography include measures of simple travel time differences (e.g. Tape et al., 2010), cross-correlation travel time differences (e.g. Luo and Schuster, 1991), multi-taper frequency dependent methods (e.g. Lei et al., 2020), time-frequency phase misfit functions (e.g. Fichtner 2010; Rodgers et al., 2022), normalized cross-correlation methods (e.g. Tao et al., 2018), and others. In some cases, these misfit definitions also involve complicated weighting schemes and summations over multiple frequency bands making it difficult to duplicate the misfit measurement with alternative models and datasets. Although each of the misfit definitions mentioned above are useful for developing waveform models, the actual misfit values are not usually meaningful outside of a given project, model, and/or dataset. Therefore, it is difficult to understand and communicate model performance for predicting waveforms and comparing to other models and/or new model iterations with a different dataset. Therefore, there is a need for a generalized method for evaluating overall model performance that is independent from the specific misfit chosen to develop the waveform models that is also intuitive and meaningful. In this report, we describe a new metric we refer to as ‘Percent of Correlated Signal’. The following sections describe and demonstrate the metric with a case study event and a more rigorous test using a random selection of globally distributed events. While the focus here is on global tomography models, the metric is meant to applicable to regional ‘wiggle-for-wiggle’ waveform models/studies as well.

58 GEOSCIENCES↗

DOE OSTI2023

A numerical study of the spectral radiative properties of packed bed with mixed bauxite and silica spheres

Bauxite and silica particles have gained increasing attention for applications in the field of concentrated solar power. In this work, a Monte Carlo ray-tracing simulation is performed to predict the radiative properties (absorptance, reflectance, and transmittance) of packed beds with mixed bauxite and silica spherical particles at wavelengths of 0.5, 2.6, 9.0, and 9.35 µm. These wavelengths are representative for the visible, near-infrared, and the mid-infrared regions that are important for solar and thermal radiation, respectively. A repeating unit-column approach is used to mathematically represent the particle bed. The effects of particle mixing ratio, volume fraction, and wavelength on the predicted radiative properties are examined. The obtained radiative properties are inputted to an inverse method to retrieve the effective absorption and scattering coefficients as well as the scattering albedo, which may be later used in a continuous-scale radiative heat transfer analysis. Furthermore, the independent scattering model is used to obtain the absorption coefficient and scattering albedo based on the absorption and scattering cross sections predicted by a Monte Carlo algorithm for a single particle. It is shown that the independent scattering model underpredicts the scattering coefficient for opaque particles but overpredicts the scattering coefficient for semitransparent particles for sufficiently high particle volume fractions. Here, the radiative properties calculated from the independent scattering model are compared to the full Monte Carlo simulation of the particle bed to examine the influence of particle mixing on dependent scattering.

42 ENGINEERING↗

DOE OSTI2026

Segmentation method comparison for residual fiber length measurement across tiled microscopy images

Fiber length distribution (FLD), in part, governs mechanical properties in discontinuous fiber composites, yet manual measurement methods limit the high-throughput characterization needed for materials design optimization. This study compares deep learning segmentation approaches for automated FLD measurement in large-field microscopy, evaluating how method choice affects the microstructural descriptors used in structure-property-processing relationships. A critical challenge is that high-resolution microscopy images (10,000×10,000 pixels) must be tiled for deep learning analysis, fragmenting fibers at boundaries. We demonstrate that segmentation method proves crucial for measurement accuracy. For example, instance segmentation with Slicing Aided Hyper Inference (SAHI) preserves individual fiber integrity across tiles while semantic segmentation prioritizes speed. Comparing against manual measurement of extracted carbon fibers, YOLOv11-SAHI matched manual ground truth (238 μm weighted mean) with 40x speedup (4.5 vs 167 minutes per image). U-Net provides rapid quantification although it is at the cost of reduced accuracy due only reliably measuring stand-alone fibers. Our comparative analysis reveals that instance segmentation with SAHI better preserves length measurements while semantic segmentation prioritizes speed, providing empirical guidance for method selection. The characterization provides essential inputs for mechanical property prediction models and inverse design workflows, accelerating composite materials development cycles.

Additive manufacturing↗

DOE OSTI2026

Importance of finite-size corrections for accurate ab initio modeling of carrier capture at semiconductor defects: A case study of substitutional C N in GaN

In ab initio studies of carrier-capture processes in defective semiconductor materials, the single-effective-mode formalism and the static-coupling approximation have become the predominant theoretical approaches for determining carrier-capture coefficients. The single-mode formalism relies on accurate nonequilibrium defect energies obtained from density-functional theory (DFT), where required inputs are a series of configurationally displaced, defect-containing supercells obtained using an interpolative ansatz, and where the DFT outputs are corresponding total energies that have traditionally been postprocessed using a long-established ground-state formulation of finite-size corrections and defect-formation energies. This formulation remains commonly used even though the defects that form a configuration-coordinate (CC) diagram typically exist as structures that are displaced from the ground state. To remedy this inconsistency, Kumagai has recently proposed novel methods for implementing finite-size corrections specifically intended for DFT calculations of the defect energies used to construct CC diagrams and implement the single-mode formalism [Y. Kumagai, Phys. Rev. B 107, L220101 (2023)]. Kumagai's approach builds on the latest finite-size-correction methods introduced to describe vertical charge-state transitions for charge-localizing point defects in semiconductors and insulators [T. Gake et al., Phys. Rev. B 101, 020102 (2020); S. Falletta et al., Phys. Rev. B 102, 041115 (2020)]. The newly identified finite-size artifact treated in these studies is the polarization charge induced on a configurationally frozen defect and its subsequent interaction with a vertical transition in charge state. In this work, we evaluate Kumagai's proposed methodology by applying it in a high-precision DFT study of carrier capture by substitutional C N in GaN, a well-characterized and technologically relevant defect and material. We have rigorously calculated C N defect energies across various supercell sizes for each defect configuration and charge state on the hole-capture CC diagram of C N (𝑞=−1), enabling a direct comparison of the slopes of the defect energies versus inverse cell size with those predicted by Kumagai. The most consequential prediction of Kumagai's method is that these slopes distinctly vary as the square of the linear-interpolation parameter used to construct the nonequilibrium defect configurations. Our results quantitatively support this prediction. Moreover, with these new finite-size corrections and multiple-cell-size DFT calculations in place, we find that the classical energy barrier for hole capture by C N (𝑞=−1) in GaN decreases to 0.092–0.127 eV. This finding confirms the recent ≈ 0.1 eV prediction of Reshchikov based on the weak temperature dependence for hole capture observed in photoluminescence experiments [M. A. Reshchikov, J. Appl. Phys. 129, 121101 (2021)]. These results stand in stark contrast to previously calculated barriers of 0.486 and 0.73 eV, which also used the single-mode formalism but were obtained by instead using ground-state-based finite-size corrections. Our reduced classical barrier for capture increases the temperature-dependent hole-capture coefficient of a C N (𝑞=−1) defect by more than two to four orders of magnitude for temperatures of 100–600 K, compared to the previous 0.486 eV results. While other defects may not be as dramatically affected as here, we suggest that incorporating proper finite-size corrections for the vertical-transition-like states embedded within CC diagrams is an essential, yet previously unrecognized, component of accurate modeling of carrier-capture when using the single-effective-mode formalism.

dielectric properties↗

NASA NTRS2017

Augmented Method to Improve Thermal Data for the Figure Drift Thermal Distortion Predictions of the JWST OTIS Cryogenic Vacuum Test

The JWST Optical Telescope Element (OTE) assembly is the largest optically stable infrared-optimized telescope currently being manufactured and assembled, and is scheduled for launch in 2018. The JWST OTE, including the 18 segment primary mirror, secondary mirror, and the Aft Optics Subsystem (AOS) are designed to be passively cooled and operate near 45K. These optical elements are supported by a complex composite backplane structure. As a part of the structural distortion model validation efforts, a series of tests are planned during the cryogenic vacuum test of the fully integrated flight hardware at NASA JSC Chamber A. The successful ends to the thermal-distortion phases are heavily dependent on the accurate temperature knowledge of the OTE structural members. However, the current temperature sensor allocations during the cryo-vac test may not have sufficient fidelity to provide accurate knowledge of the temperature distributions within the composite structure. A method based on an inverse distance relationship among the sensors and thermal model nodes was developed to improve the thermal data provided for the nanometer scale WaveFront Error (WFE) predictions. The Linear Distance Weighted Interpolation (LDWI) method was developed to augment the thermal model predictions based on the sparse sensor information. This paper will encompass the development of the LDWI method using the test data from the earlier pathfinder cryo-vac tests, and the results of the notional and as tested WFE predictions from the structural finite element model cases to characterize the accuracies of this LDWI method.

Thermal Modeling↗

NASA NTRS1978

Calculation of far-field jet noise spectra from near-field measurements using true source location

Jet mixing noise data at different measurement distances are compared with values calculated from the Lockheed prediction method. Although the method does not include any acoustic near-field effects, the measured and predicted results agree well where the measured data deviates from the inverse square law. It is therefore suggested that departures from the inverse square law are primarily the result of (1) the non-negligible distance between the nozzle exit plane and the true axial source location and (2) the jet mixing noise directionality, as modeled in the prediction method. Allowing for these effects, jet noise data at 8 and 96 diameters over a wide range of frequencies, angles and jet conditions are shown to collapse with reasonable accuracy.

Ahuja, K. K.↗

DOE OSTI2023

Machine learning the spectral function of a hole in a quantum antiferromagnet

Understanding charge motion in a background of interacting quantum spins is a fundamental problem in quantum many-body physics. The most extensively studied model for this problem is the so-called t-t'-t''-J model, where the determination of the parameter t' in the context of cuprate superconductors is challenging. Here we present a theoretical study of the spectral functions of a mobile hole in the t-t'-t''-J model using two machine-learning techniques: K-nearest neighbor regression (KNN) and a feed-forward neural network (FFNN). We employ the self-consistent Born approximation to generate a dataset of about 1.3 x 10 5 spectral functions. Here we show that, for the forward problem, both methods allow for the accurate and efficient prediction of spectral functions, allowing, e.g., rapid searches through parameter space. Furthermore, we find that for the inverse problem (inferring Hamiltonian parameters from spectra), the FFNN can, but the KNN cannot, accurately predict the model parameters using merely the density of states. Our results suggest that it may be possible to use deep-learning methods to predict materials parameters from experimentally measured spectral functions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗