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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Enhancing approximate modular Bayesian inference by emulating the conditional posterior

In modular Bayesian analyses, complex models are composed of distinct modules, each representing different aspects of the data or prior information. In this context, fully Bayesian approaches can sometimes lead to undesirable feedback between modules, compromising the integrity of the inference. The “cut-distribution” prevents unwanted influence between modules by “cutting” feedback. The direct sampling (DS) algorithm is standard practice for approximating the cut-distribution, but it can be computationally intensive, especially when the number of imputations required is large. An enhanced method is proposed, the Emulating the Conditional Posterior (ECP) algorithm, which leverages emulation to increase the number of imputations. Through numerical experiment it is demonstrated that the ECP algorithm outperforms the traditional DS approach in terms of accuracy and computational efficiency, particularly when resources are constrained. Here, it is also shown how the DS algorithm can be improved using ideas from design of experiments. Some practical recommendations are given for algorithm choice in modular Bayesian analyses.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

PINN surrogate of Li-ion battery models for parameter inference, Part I: Implementation and multi-fidelity hierarchies for the single-particle model

To plan and optimize energy storage demands that account for Li-ion battery aging dynamics, techniques need to be developed to diagnose battery internal states accurately and rapidly. Here, this study seeks to reduce the computational resources needed to determine a battery's internal states by replacing physics-based Li-ion battery models - such as the single-particle model (SPM) and the pseudo-2D (P2D) model - with a physics-informed neural network (PINN) surrogate. The surrogate model makes high-throughput techniques, such as Bayesian calibration, tractable to determine battery internal parameters from voltage responses. This manuscript is the first of a two-part series that introduces PINN surrogates of Li-ion battery models for parameter inference (i.e., state-of-health diagnostics). In this first part, a method is presented for constructing a PINN surrogate of the SPM. A multi-fidelity hierarchical training, where several neural nets are trained with multiple physics-loss fidelities is shown to significantly improve the surrogate accuracy when only training on the governing equation residuals. The implementation is made available in a companion repository (https://github.com/NREL/PINNSTRIPES). The techniques used to develop a PINN surrogate of the SPM are extended in Part II for the PINN surrogate for the P2D battery model, and explore the Bayesian calibration capabilities of both surrogates.

25 ENERGY STORAGE↗
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

Inferring the scrape-off layer heat flux width in a divertor with a low degree of axisymmetry

Plasma facing components (PFCs) in the next generation of tokamak devices will operate in challenging environments, with heat loads predicted to exceed 10 MWm -2 . The magnitude of these heat loads is set by the width of the channel, the ‘scrape-off layer’ (SOL), into which heat is exhausted, and can be characterised by an e-folding length scale for the decay of heat flux across the channel. It is expected this channel will narrow as tokamaks move towards reactor relevant conditions. Understanding the processes involved in setting the SOL heat flux width is imperative to be able to predict the heat loads PFCs must handle in future devices. Measurements of the SOL width are performed on the high-field spherical tokamak, ST40, using a newly commissioned infrared thermography system. With its high on-axis toroidal magnetic field (≥1.5 T) ST40 is uniquely positioned to investigate the influence of toroidal field on the heat flux width in spherical tokamaks, whilst also extending measurements of the SOL width in spherical tokamaks to increased poloidal field (≥0.3 T). Due to the divertor on ST40 having a low degree of axisymmetry, it is necessary for a set of radial measurements of the heat flux to be taken across the divertor, made possible using an automated toolchain that fully incorporates its 3D geometry. These radial profiles are combined with the magnetic geometry of the plasma to infer the width of the SOL, with both Eich and double exponential profiles of heat flux observed. A reduction in the heat flux is observed toroidally across part of the divertor, along with increased heat loads observed locally around the edges of the tiles. Future work in characterising the impact of tile misalignment and uncertainties in the reconstructed divertor magnetic geometry is required in order to further understand the observed heat flux patterns, as are additional investigations into the role potentially being played by an inhomogeneous sheath electric field.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Addressing the impact of Lyman opacity in inference of divertor plasma conditions with 2D spectroscopic camera analysis of Balmer emission during detachment in JET L-mode plasmas

The impact of re-absorption of the deuterium Lyman series emission was addressed in inferring divertor plasma conditions from Balmer series emission with 2D spectroscopic camera analysis during detachment in JET L-mode plasmas. The previously presented methodology was amended by modifying the standard photon emission coefficients and ionization and recombination rate coefficients of the ADAS database to consider the re-population of excited states due to Lyman opacity. This resulted in the estimate for the atomic density near the outer strike point to decrease by up to 75% at the onset of detachment at strike point temperatures of T e,osp ≈ 1.0–3.0 eV with respect to the strongly overestimated previously obtained values, whereas the estimated electron temperature and density were unaffected by the opacity correction within the scatter of the data and only a moderate reduction by up to 20% was observed in the estimate for the molecularly induced fraction of the Balmer emission. No noticeable change was seen in the ionization rate, calculated from the estimated outer strike point conditions, due to the decrease in the atomic density estimate compensating for the increased values of the opacity-corrected ADAS rate coefficients for ionization. In detached conditions at T e,osp ≈ 0.5–1.0 eV, 25%–35% lower recombination rates were provided by the opacity-corrected model. The observed effects on the experimental analysis were supported by a corresponding synthetic analysis based on EDGE2D-EIRENE simulations.

Balmer emission↗
DOE OSTI2025

Particle Markov Chain Monte Carlo Approach to Inference in Transient Surface Kinetics

Here, in this work, we develop a novel Bayesian approach to study the adsorption and desorption of CO onto a Pd(111) surface, a process of great importance in natural sciences. The motivation for this work comes from the recent availability of time-resolved infrared spectroscopy data and the need for model interpretability and uncertainty quantification in chemical processes. The objective is to learn the relevant parameters that characterize the process: coverage with time, rate constants, activation energies, and pre-exponential factors. Our approach consists of three main schemes: (i) a problem design and probabilistic model for the whole system, (ii) a particle Markov chain Monte Carlo sampler to learn the hidden coverages and rate constant parameters, and (iii) two Bayesian formulations to infer the activation energies and pre-exponential factors. The flexibility of the Bayesian framework allows for uncertainty quantification where possible and integration of mathematical constraints in the model to reflect the system physically. We found that our results for the activation energies and pre-exponential factor are in agreement with those reported in the experimental literature, independently, and we provide discussions on the advantages and disadvantages as well as applicability to other systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Physics-Informed Gaussian Process Inference of Liquid Structure from Scattering Data

We present a nonparametric Bayesian framework to infer radial distribution functions from experimental scattering measurements with uncertainty quantification using nonstationary Gaussian processes. The Gaussian process prior mean and kernel functions are designed to mitigate well-known numerical challenges with the Fourier transform, including discrete measurement binning and detector windowing, while encoding fundamental yet minimal physical knowledge of the liquid structure. We demonstrate uncertainty propagation of the Gaussian process posterior to unmeasured quantities of interest. Experimental radial distribution functions of liquid argon and water with uncertainty quantification are provided as both a proof of principle for the method and a benchmark for molecular models.

Chemical structure↗
DOE OSTI2025

A small core in Vesta inferred from Dawn’s observations

Vesta’s large-scale interior structure had previously been constrained primarily using the gravity and shape data from the Dawn mission. However, these data alone still allow a wide range of possibilities for the differentiation state of the body. The moment of inertia is arguably the most diagnostic parameter related to the radial density distribution of a planetary body, making it crucial for assessing the body’s state of internal differentiation. Determining the moment of inertia requires additional measurements of the amplitudes of small rotational motions, such as precession and nutation. Here we report an updated estimate of the moment of inertia of Vesta inferred from Dawn’s Doppler tracking via the Deep Space Network and onboard imaging data. The recovered value for Vesta’s normalized polar moment of inertia is $\overline{C}$/MR 2 = 0.4208 ± 0.0047 (where M is the mass of Vesta and R is the reference radius), which is only 6.6% lower than the homogeneous value of 0.4505. This value, combined with the gravity field and global shape, suggests that Vesta’s interior has limited density stratification beneath its howardite–eucrite–diogenite-dominated crust. We propose two possible origin scenarios that are consistent with the observed constraints. In the first scenario, Vesta’s interior did not undergo full differentiation due to late accretion. In the second scenario, Vesta originated as an impact remnant of a larger differentiated body re-accreted with non-chondritic bulk composition produced from a catastrophic impact. Vesta did not experience complete differentiation in either scenario, suggesting that its current state reflects a complex interplay between its accretion timing, thermal evolution, redistribution of 26 Al bearing melt and/or impact processes.

CNEOS 2014-01-08 bolide↗
DOE OSTI2025

Learning robust parameter inference and density reconstruction in flyer plate impact experiments

Estimating physical parameters or material properties from experimental observations is a common objective in many areas of physics and material science. In many experiments, especially in shock physics, radiography is the primary means of observing the system of interest. However, radiography does not provide direct access to key state variables, such as density, which prevents the application of traditional parameter estimation approaches. Here we focus on flyer plate impact experiments on porous materials, and resolving the underlying parameterized equation of state (EoS) and crush porosity model parameters given radiographic observation(s). We use machine learning as a tool to demonstrate with high confidence that using only high impact velocity data does not provide sufficient information to accurately infer both EoS and crush model parameters, even with fully resolved density fields or a dynamic sequence of images. We thus propose an observable data set consisting of low and high impact velocity experiments/simulations that capture different regimes of compaction and shock propagation, and proceed to introduce a generative machine learning approach which produces a posterior distribution of physical parameters directly from radiographs. We demonstrate the effectiveness of the approach in estimating parameters from simulated flyer plate impact experiments, and show that the obtained estimates of EoS and crush model parameters can then be used in hydrodynamic simulations to obtain accurate and physically admissible density reconstructions. Finally, we examine the robustness of the approach to model mismatches, and find that the learned approach can provide useful parameter estimates in the presence of out-of-distribution radiographic noise and previously unseen physics, thereby promoting a potential breakthrough in estimating material properties from experimental radiographic images.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

The effects of pseudorapidity-dependent observables on (3+1)D Bayesian Inference of relativistic heavy-ion collisions

This proceeding highlights the effects of pseudorapidity-dependent charged hadron observables dN ch /dη and v 2 ch (η) in Au+Au collisions at 200 GeV on constraining the initial-state nuclear stopping for the beam remnants and the effective QGP specific shear viscosity in a recent Bayesian inference analysis using an event-by-event (3+1)D hydrodynamics + hadronic transport theoretical framework.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Scaling and merging time-resolved pink-beam diffraction with variational inference

Time-resolved x-ray crystallography (TR-X) at synchrotrons and free electron lasers is a promising technique for recording dynamics of molecules at atomic resolution. While experimental methods for TR-X have proliferated and matured, data analysis is often difficult. Extracting small, time-dependent changes in signal is frequently a bottleneck for practitioners. Recent work demonstrated this challenge can be addressed when merging redundant observations by a statistical technique known as variational inference (VI). However, the variational approach to time-resolved data analysis requires identification of successful hyperparameters in order to optimally extract signal. In this case study, we present a successful application of VI to time-resolved changes in an enzyme, DJ-1, upon mixing with a substrate molecule, methylglyoxal. We present a strategy to extract high signal-to-noise changes in electron density from these data. Furthermore, we conduct an ablation study, in which we systematically remove one hyperparameter at a time to demonstrate the impact of each hyperparameter choice on the success of our model. We expect this case study will serve as a practical example for how others may deploy VI in order to analyze their time-resolved diffraction data.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Bayesian inference of anisotropic 2D small-angle scattering from sparse measurement

Here, we present a Bayesian inference framework for reconstructing anisotropic two-dimensional small-angle scattering (2D SAS) patterns from sparse, noisy, or partially missing data. The method combines a symmetry-aware angular basis with radial Gaussian process priors to enable accurate, training-free interpolation and denoising. Computational benchmarks demonstrate reliable recovery of both isotropic and high-order anisotropic features under severe data reduction. Experimental validations on stretched polymers, sheared wormlike micelles, and carbon fibers show improved fidelity and resolution compared to raw measurements, achieving comparable accuracy with up to 50-fold fewer detected neutrons. This approach enables quantitative structural analysis under low-flux, time-limited, or single-shot conditions, extending the applicability of 2D SAS techniques to compact neutron sources and mechanically driven soft matter systems undergoing transient structural changes.

Tung, Chi-Huan [Oak Ridge National Laboratory (ORN↗
DOE OSTI2025

Bayesian Gaussian process inference for neutron spin echo measurement

Neutron spin echo (NSE) spectroscopy provides unique access to microscopic dynamics, but its application is often constrained by low neutron flux, long acquisition times, and significant noise. Here, we present a Bayesian inference approach based on Gaussian process regression (GPR) to reconstruct high-quality spin echo signals from sparse and noisy data by exploiting correlations in reciprocal space. Benchmarks on synthetic datasets and validation with experimental NSE measurements of dendrimers show that GPR suppresses noise, interpolates missing intensity values, and accommodates irregular observations. The method improves accuracy, shortens acquisition times, and enables high-throughput and real-time studies. Beyond NSE, the framework is broadly applicable to other low signal-to-noise ratio scattering techniques, thereby extending the scope of neutron spectroscopy.

Tung, Chi-Huan [Oak Ridge National Laboratory (ORN↗
DOE OSTI2024

Variational inference of effective range parameters for 3 He− 4 He scattering

We use two different methods, Monte Carlo sampling and variational inference (VI), to perform a Bayesian calibration of the effective-range parameters in 3 He– 4 He elastic scattering. The parameters are calibrated to data from a recent set of 3 He– 4 He elastic scattering differential cross section measurements. Analysis of these data for E lab ≤ 4.3 MeV yields a unimodal posterior for which both methods obtain the same structure. However, the effective-range expansion amplitude does not account for the 7/2 − state of 7 Be so, even after calibration, the description of data at the upper end of this energy range is poor. The data up to E lab = 2.6 MeV can be well described, but calibration to this lower-energy subset of the data yields a bimodal posterior. After adapting VI to treat such a multi-modal posterior we find good agreement between the VI results and those obtained with parallel-tempered Monte Carlo sampling.

effective field theory↗
DOE OSTI2024

Neural simulation-based inference of the neutron star equation of state directly from telescope spectra

Neutron stars provide a unique opportunity to study strongly interacting matter under extreme density conditions. The intricacies of matter inside neutron stars and their equation of state are not directly visible, but determine bulk properties, such as mass and radius, which affect the star's thermal X-ray emissions. However, the telescope spectra of these emissions are also affected by the stellar distance, hydrogen column, and effective surface temperature, which are not always well-constrained. Uncertainties on these nuisance parameters must be accounted for when making a robust estimation of the equation of state. In this study, we develop a novel methodology that, for the first time, can infer the full posterior distribution of both the equation of state and nuisance parameters directly from telescope observations. This method relies on the use of neural likelihood estimation, in which normalizing flows use samples of simulated telescope data to learn the likelihood of the neutron star spectra as a function of these parameters, coupled with Hamiltonian Monte Carlo methods to efficiently sample from the corresponding posterior distribution. Our approach surpasses the accuracy of previous methods, improves the interpretability of the results by providing access to the full posterior distribution, and naturally scales to a growing number of neutron star observations expected in the coming years.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Measuring σ 8 using DESI Legacy Imaging Surveys Emission-Line galaxies and Planck CMB lensing, and the impact of dust on parameter inference

Measuring the growth of structure is a powerful probe for studying the dark sector, especially in light of the σ 8 tension between primary CMB anisotropy and low-redshift surveys. This paper provides a new measurement of the amplitude of the matter power spectrum, σ 8 , using galaxy-galaxy and galaxy-CMB lensing power spectra of Dark Energy Spectroscopic Instrument Legacy Imaging Surveys Emission-Line Galaxies and the Planck 2018 CMB lensing map. We create an ELG catalog composed of 24 million galaxies and with a purity of 85%, covering a redshift range 0 < z < 3, with z mean = 1.09. We implement several novel systematic corrections, such as jointly modeling the contribution of imaging systematics and photometric redshift uncertainties to the covariance matrix. We also study the impacts of various dust maps on cosmological parameter inference. We measure the cross-power spectra over f sky = 0.25 with a signal-to-background ratio of up to 30σ. We find that the choice of dust maps to account for imaging systematics in estimating the ELG overdensity field has a significant impact on the final estimated values of σ 8 and Ω M , with far-infrared emission-based dust maps preferring σ 8 to be as low as 0.702 ± 0.030, and stellar-reddening-based dust maps preferring as high as 0.719 ± 0.030. The highest preferred value is at ∼ 3 σ tension with the Planck primary anisotropy results. These findings indicate a need for tomographic analyses at high redshifts and joint modeling of systematics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Unbiased primordial gravitational wave inference from the CMB with SMICA

The detection of primordial gravitational waves in Cosmic Microwave Background B-mode polarization observations requires accurate and robust subtraction of astrophysical contamination. We show, using a blind Spectral Matching Independent Component Analysis, that it is possible to infer unbiased estimates of the primordial B-mode signal from ground-based observations of a small patch of sky even for highly complex foreground contamination. This work, originally performed in the context of configuration studies for a future CMB-S4 observatory, is highly relevant for the analysis of observations by the current generation of CMB experiments.

cosmological parameters from CMBR↗
DOE OSTI2025

Inferring Neutron Star Merger Ejecta Morphology with Kilonovae

In this study we incorporate a new grid of kilonova simulations produced by the Monte Carlo radiative transfer code SuperNu in an inference pipeline for astrophysical transients and evaluate their performance. These simulations contain four different two-component ejecta morphology classes. We analyze follow-up observational strategies by Vera Rubin Observatory in optical and James Webb Space Telescope (JWST) in mid-infrared (MIR). Our analysis suggests that, within these strategies, it is possible to discriminate between the four different morphologies only when late-time JWST observations in MIR are available. We conclude that follow-ups by the new Vera Rubin Observatory alone are not sufficient to determine ejecta morphology. Additionally, we make comparisons between surrogate models based on radiative transfer simulation grids by SuperNu and POSSIS, by analyzing the historic kilonova AT2017gfo that accompanied the gravitational wave event GW170817. We show that both SuperNu and POSSIS models provide similar fits to photometric observations but their qualitative interpretations differ.

79 ASTRONOMY AND ASTROPHYSICS↗