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DOE OSTI2014

Three-dimensional NDE of VHTR core components via simulation-based testing. Final report

A next generation, simulation-driven-and-enabled testing platform is developed for the 3D detection and characterization of defects and damage in nuclear graphite and composite structures in Very High Temperature Reactors (VHTRs). The proposed work addresses the critical need for the development of high-fidelity Non-Destructive Examination (NDE) technologies for as-manufactured and replaceable in-service VHTR components. Centered around the novel use of elastic (sonic and ultrasonic) waves, this project deploys a robust, non-iterative inverse solution for the 3D defect reconstruction together with a non-contact, laser-based approach to the measurement of experimental waveforms in VHTR core components. In particular, this research (1) deploys three-dimensional Scanning Laser Doppler Vibrometry (3D SLDV) as a means to accurately and remotely measure 3D displacement waveforms over the accessible surface of a VHTR core component excited by mechanical vibratory source; (2) implements a powerful new inverse technique, based on the concept of Topological Sensitivity (TS), for non-iterative elastic waveform tomography of internal defects - that permits robust 3D detection, reconstruction and characterization of discrete damage (e.g. holes and fractures) in nuclear graphite from limited-aperture NDE measurements; (3) implements state-of-the art computational (finite element) model that caters for accurately simulating elastic wave propagation in 3D blocks of nuclear graphite; (4) integrates the SLDV testing methodology with the TS imaging algorithm into a non-contact, high-fidelity NDE platform for the 3D reconstruction and characterization of defects and damage in VHTR core components; and (5) applies the proposed methodology to VHTR core component samples (both two- and three-dimensional) with a priori induced, discrete damage in the form of holes and fractures. Overall, the newly established SLDV-TS testing platform represents a next-generation NDE tool that surpasses all existing techniques for the 3D ultrasonic imaging of material damage from non-contact, limited-aperture waveform measurements. Outlook. The next stage in the development of this technology includes items such as (a) non-contact generation of mechanical vibrations in VHTR components via thermal expansion created by high-intensity laser; (b) development and incorporation of Synthetic Aperture Focusing Technique (SAFT) for elevating the accuracy of 3D imaging in highly noisy environments with minimal accessible surface; (c) further analytical and computational developments to facilitate the reconstruction of diffuse damage (e.g. microcracks) in nuclear graphite as they lead to the dispersion of elastic waves, (d) concept of model updating for accurate tracking of the evolution of material damage via periodic inspections; (d) adoption of the Bayesian framework to obtain information on the certainty of obtained images; and (e) optimization of the computational scheme toward real-time, model-based imaging of damage in VHTR core components.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2023

Adaptive learning-driven high-throughput synthesis of oxygen reduction reaction Fe–N–C electrocatalysts

Reducing human reliance on inefficient energy systems and fossil fuels has become more urgent due to the consequences of global climate change. However, traditional trial-and-error approaches have hampered our ability to accelerate the discovery and implementation of functional materials for efficient energy conversion devices, such as polymer electrolyte fuel cells (PEFCs). To address this, we develop an adaptive learning framework that integrates machine learning and state-of-the-art capabilities in high-throughput synthesis to achieve expedited optimization of iron-nitrogen-carbon PEFC oxygen reduction reaction (ORR) electrocatalysts. We use statistical inference, uncertainty quantification, and global optimization to build a computational design-of-experiment tool that identifies the optimum compositions to be investigated next to reduce the demands placed on experimental materials discovery. We benchmark the ability of the proposed strategy to discover optimum catalyst synthesis conditions in a six-dimensional search space when starting with a thirty-six-sample database. By following the adaptive learning strategy, we synthesize fourteen new catalysts from approximately ten billion unique compositions and discover four catalysts that outperform all original samples. The best machine learning-optimized catalyst is 33% more active than the highest-performing one in the initial database, showing an ORR activity seven times larger than those typically reported for the same class of materials.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Enhancing DESI DR1 full-shape analyses using HOD-informed priors

We present an analysis of DESI Data Release 1 (DR1) that incorporates Halo Occupation Distribution (HOD)-informed priors into Full-Shape (FS) modeling of the power spectrum based on cosmological perturbation theory (PT). By leveraging physical insights from the galaxy-halo connection, these HOD-informed priors on nuisance parameters substantially mitigate projection effects in extended cosmological models that allow for dynamical dark energy. The resulting credible intervals now encompass the posterior maximum from the baseline analysis using gaussian priors, eliminating a significant posterior shift observed in baseline studies. In the ΛCDM framework, a combined DESI DR1 FS information and constraints from the DESI DR1 baryon acoustic oscillations (BAO) — including Big Bang Nucleosynthesis (BBN) constraints and a weak prior on the scalar spectral index — yields Ω m = 0.2994 ± 0.0090 and σ 8 = 0.836$^{+0.024}_{-0.027}$, representing improvements of approximately 4% and 23% over the baseline analysis, respectively. For the w 0 w a CDM model, our results from various data combinations are highly consistent, with all configurations converging to a region with w 0 > -1 and w a < 0. This convergence not only suggests intriguing hints of dynamical dark energy but also underscores the robustness of our HOD-informed prior approach in delivering reliable cosmological constraints.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2018

Machine Learning Algorithms for Matching Theories, Simulations, and Observations in Cosmology (Final Project)

The search for simple and elegant equations to explain and predict observable natural phenomena has been a driving force in scientific theory for several centuries. The great successes of Newton's laws, Maxwell's equations, the Schrodinger equation, and the theory of General Relativity have encouraged this perspective, and perhaps a beautiful equation comprising a “theory of everything” remains to be discovered. But now scientists are grappling with systems of ever-increasing complexity, fraught with nonlinearity, and with the quantities of interest often only indirectly observed. Nature may resist a simple description, and the most important discoveries of the next century may be complex theories with countless variables and parameters. The era of big data opens up a promising new approach to scientific discovery in this setting. The predictions of modern theories, even if complex or nonlinear, can be examined through detailed and computationally-intensive simulations that take days or weeks to run and fill petabytes of disk space. The upcoming generation of scientific instruments will provide petabytes of observations at unprecedented resolution and depth. The challenge is to compare data to simulations so as to test theories and identify those that best match the observations. The data are numerous and rich but are subject to noise and various systematic biases. The simulations are large and detailed but are so costly that the effective sample size is small. Moreover, the mapping from data to simulation to the parameters of interest is typically complicated and ill-conditioned. Although these challenges, and the solutions we propose, apply across the sciences, we will ground our efforts by focusing on cosmology. Here, we are truly entering the era of big data in several senses. Ever larger experiments survey larger and larger cosmological volumes, resulting in enormous amounts of pixel data to process and extract the information of cosmological interest. These include large imaging surveys, which collect all the light in broad wavelength ranges over significant fractions of the sky, and spectroscopic surveys, which measure the light as a function of wavelength to map out 3D distances. These experiments are designed to shed light on the big unanswered questions in cosmology. Distilling the petabytes of data into observed quantities for comparison with theory is a daunting task. But these large experiments do not only result in large amounts of data to analyze: if we wish to compare to theories of physics, then we need increasingly extensive predictions for the observed quantities as well, which requires ever-larger cosmological simulations that take substantial -- and at times prohibitive -- computational resources to produce. Our goal is to develop statistical and machine learning methods for using observed and simulated data to advance machine learning with applications cosmology. In particular, we focus our research efforts on the following tasks: The challenge for automated science is that it is computationally impossible and statistically dangerous to consider every possible model in order to find the best one. We will develop Bayesian Optimization based active-learning methods that accelerate both the execution of the simulations and the search for best-fitting parameters. The key idea is to make the simulations adaptive -- across resolutions, time, and parameters -- using the data to search as the simulation runs; Most ML methods operate on simple finite dimensional feature vectors. However, many cosmology and other science applications require ML methods that can operate on more complex objects as inputs or outputs such as functions, distributions, or sets and point clouds. Our goal is to develop efficient ML methods for this problem and demonstrate their applicability in Cosmology, Astrophysics, and other science problems.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Multi-scale dynamic modeling and validation of radial flow fixed bed contactors for post-combustion CO 2 capture using bench scale and pilot plant data

Here, in this work, a multi-scale model of a radial flow fixed bed contactor packed with a carbon sorbent is developed and validated with laboratory-scale and pilot plant scale dynamic data. For the lab scale system, the model results were compared with low, medium and high gas and sweep flowrates, yielding root mean square error (RMSE) of 0.80, 0.63, 0.96 CO 2 mol%, respectively, for the outlet CO 2 concentration profile considering the entire A-D cycle. For the bed outer temperature profile, maximum RMSE was found to be 5.5 °C considering all flowrates and entire A-D cycles. An experimental campaign was developed and applied to a pilot plant at Technology Center Mongstad (TCM), Norway. Approaches were developed for pre-processing of data including consideration of the effect of gas mixing, measurement delay, and determination of cyclic steady-state conditions. Considering profiles during A-D cycles for all test runs, it was found that the maximum RMSE for pressure drop, temperature for the outer section of the bed, temperature for the middle section of the bed, and outlet CO 2 concentration profile remained less than 1.5 mbar, 3.5 °C, 2.8 °C, and 1.3 CO 2 mol%, respectively. The validated model was used to perform sensitivity studies on several key design operating variables for the adsorption-desorption cycle. It was found that the flow rate and concentration of flue gas have dominant nonlinear effects on the breakthrough time while the desorption time was strongly affected by the sweep gas flowrate for the specific sorbent being evaluated in this study.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2018

Final Technical Report--Quantitative analysis of metabolic regulation by integration of metabolomics, proteomics, and fluxomics

This project used an -omics driven systems biology approach to investigate metabolic regulation in a systematic, large-scale, and quantitative manner. Efforts involved two microorganisms, the biofuel producing yeast Saccharomyces cerevisiae and the cellulose degrading bacterium Clostridium celluloyticum. In yeast, we used a combination of metabolomics, proteomics, and fluxomics to measure enzyme concentrations, metabolite concentrations, and metabolic fluxes across 25 steady-state yeast cultures. We then assessed the extent to which flux can be explained by a Michaelis-Menten relationship between enzyme, substrate, product, and potential regulator concentrations. This revealed three novel instances of cross-pathway metabolic regulation which we biochemically verified. Overall, substrate concentrations were the strongest driver of the net rates of cellular metabolic reactions, with metabolite concentrations collectively having more than double the physiological impact of enzymes. Thus, our studies in yeast argued for metabolism being substantially cell-regulating. In the cellulolytic bacterium, we developed and employed new tracer strategies to measure glycolytic reaction reversibility and thereby thermodynamics. This resulted in the striking observation that C. cellulolyticum glycolysis is nearly fully thermodynamically reversible, with no strongly forward driven step. The phosphofructokinase step, which is strongly forward driven in most species, is modified to use inorganic pyrophosphate as opposed to ATP as the phosphate donor. This increases the ATP yield of glycolysis in exchange for its becoming a slow, reversible pathway. Thus, our studies in cellulolytic bacteria argued for their having evolved a uniquely energy-efficient form of glycolysis. Collectively, these findings highlight the importance of metabolite concentrations and enzyme cofactor choices in controlling pathway fluxes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

The trailing edge is everywhere: tree rings reveal the transient risk of extinction hidden inside climate envelope forecasts

Given the importance of climate in shaping species’ geographic distributions, climate change poses an existential threat to biodiversity. Climate envelope modeling, the predominant approach used to quantify this threat, presumes that individuals in populations respond to climate variability and change according to species-level responses inferred from spatial occurrence data—such that individuals at the cool edge of a species’ distribution should benefit from warming (the “leading edge”), whereas individuals at the warm edge should suffer (the “trailing edge”). Using 1,558 tree-ring time series of an aridland pine (Pinus edulis) collected at 977 locations across the species’ distribution, we found that trees everywhere grow less in warmer-than-average and drier-than-average years. Ubiquitous negative temperature sensitivity indicates that individuals across the entire distribution should suffer with warming—the entire distribution is a trailing edge. Species-level responses to spatial climate variation are opposite in sign to individual-scale responses to time-varying climate for approximately half the species’ distribution with respect to temperature and the majority of the species’ distribution with respect to precipitation. These findings, added to evidence from the literature for scale-dependent climate responses in hundreds of species, suggest that correlative, equilibrium-based range forecasts may fail to accurately represent how individuals in populations will be impacted by changing climate. A scale-dependent view of the impact of climate change on biodiversity highlights the transient risk of extinction hidden inside climate envelope forecasts and the importance of evolution in rescuing species from extinction whenever local climate variability and change exceeds individual-scale climate tolerances.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Tree rings reveal the transient risk of extinction hidden inside climate envelope forecasts

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

AI-assisted optimization of the ECCE tracking system at the Electron Ion Collider

The Electron-Ion Collider (EIC) is a cutting-edge accelerator facility that will study the nature of the “glue” that binds the building blocks of the visible matter in the universe. The proposed experiment will be realized at Brookhaven National Laboratory in approximately 10 years from now, with detector design and R&D currently ongoing. Notably, EIC is one of the first large-scale facilities to leverage Artificial Intelligence (AI) already starting from the design and R&D phases. The EIC Comprehensive Chromodynamics Experiment (ECCE) is a consortium that proposed a detector design based on a 1.5 T solenoid. The EIC detector proposal review concluded that the ECCE design will serve as the reference design for an EIC detector. Herein we describe a comprehensive optimization of the ECCE tracker using AI. The work required a complex parametrization of the simulated detector system. Herein our approach dealt with an optimization problem in a multidimensional design space driven by multiple objectives that encode the detector performance, while satisfying several mechanical constraints. We describe our strategy and show results obtained for the ECCE tracking system. The AI-assisted design is agnostic to the simulation framework and can be extended to other sub-detectors or to a system of sub-detectors to further optimize the performance of the EIC detector.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

Evaluating Probabilistic Deep Learning Methods for Uncertainty Quantification of Precipitation Bias Correction

Climate models often exhibit biases in their precipitation predictions, particularly underestimating high-intensity events and overestimating low precipitation. Deep learning approaches offer promising solutions, but their epistemic uncertainty associated with a deep learning–based bias correction method has not previously been quantified for reliable downstream climate impact studies. While methods for capturing the epistemic uncertainty in deep learning frameworks exist, there is currently no consensus on the best method. In this work, we compare three uncertainty quantification (UQ) methods—Deep Ensembles (DEns), Monte Carlo Dropout (MCD), and Flipout—by assessing the reliability of their uncertainty estimates using standard measures such as sharpness and calibration. These UQ methods are applied to an existing deep learning precipitation bias correction model known as UFNet: a coupled U-Net and fully connected neural network. The methods utilized to assess the models’ uncertainties are 1) calibration, which ensures that the expected probabilities of the model align with reality and 2) sharpness, which is a measure of the precision of the model’s probabilistic predictions. Of the three UQ methods evaluated, the DEns and MCD methods demonstrated the best-calibrated performance (expected calibration error of 0.36 and 0.35, respectively), compared to Flipout (0.58). In contrast, Flipout had the sharpest predictions and the highest metric performance in bias correcting precipitation—especially for higher-order moments such as kurtosis with a spatial correlation of 72% compared to 32% and 55% spatial correlation for DEns and MCD, respectively. Of the three UQ methods, MCD was found to be the most suitable method for UQ purposes based on its calibration, sharpness, and computational requirements.

Bayesian methods↗

DOE OSTI2025

An entropy-based debiasing approach to quantifying experimental coverage for novel applications of interest in the nuclear community

This manuscript proposes a novel information-theoretic approach to the quantification of experimental relevance, i.e., coverage, to achieve optimal data assimilation results for nuclear engineering applications. Specifically, this work posits the need for a new metric, called coverage (q C ) of an application’s quantity of interest, i.e., eigenvalue or power peaking for an advanced reactor concept, defined herein as the theoretically maximum achievable reduction in the quantity’s uncertainty given measurements from a pool of experiments in a manner that is independent of the data assimilation procedure employed. Currently, reduction in a quantity’s uncertainty is strongly biased by the underlying assumptions of the assimilation procedure to account for the under-determined nature of such problems and the similarity criterion employed to identify relevant experiments. To address this challenge, this work has developed a coverage metric, q C , based on mutual information, which establishes a new conceptual framework for assessing coverage, one that is independent of the model parameters and responses degree of variations in both the experimental and application domains, i.e., linear vs non-linear, and their prior uncertainty distributions, i.e., Gaussian vs. non-Gaussian. The q C is an entropic measure capable of addressing coverage for general nonlinear problems with non-Gaussian uncertainties and inclusive of the measurement uncertainties from multiple experiments. Numerical experiments from manufactured analytical problems as well as a set of benchmarks from the ICSBEP handbook are employed to demonstrate its theoretical and practical performance as compared to the c k -based experiment selection methodology, commonly employed in the neutronic community. The manuscript then employs other well-known adaptations to existing data assimilation methodologies for nonlinear and non-Gaussian problems capable of achieving the coverage posited by q C .

Bayesian data assimilation↗