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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 505 records · Page 28

Development of a Discrepancy Checker for the Digital Twin in a Supervisory Control System for a Thermal Energy Delivery System

Defined as a virtual representation of a physical object, process, or service, and used to support real-world decision-making, a digital twin (DT) can be utilized to combine classical and novel frameworks in sensors, state predictions, and multi-input/multi-output systems, and to enable optimal autonomous operations. However, a DT’s usefulness largely depends on its ability to adequately mirror the state of its physical counterpart, and this adequacy should be reflected by the level of uncertainty in the underlying simulation models when estimating and predicting quantities of interest (QOIs). Moreover, simulation models in a DT may involve multiple fidelities of representations—ranging from physics-based models to data-driven ones—but classical uncertainty quantification (UQ) methods struggle to handle numerous uncertainty sources, nor are they designed for real-time applications. This work presents a UQ-based discrepancy checking and diagnosis tool for a DT-based supervisory control system applied to a thermal energy delivery system (TEDS) at Idaho National Laboratory. The discrepancy checker was developed using metadata from an automated DT development process, and these metadata included different combinations of physical model forms and model parameters, training data and hyperparameters for surrogate models, and design parameters for supervisory control systems. Next, correlations between the uncertainty results and the metadata were established and then applied to the DT operations. The discrepancy checker evaluates the discrepancies between model predictions from virtual and sensor measurements and backtraces them to the corresponding major sources of uncertainty. The discrepancy checker showed reasonable performance in detecting discrepancies and diagnosing sources of uncertainty in testing scenarios.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

ECAR-7932 Rev 0 Large Eddy Simulation of MARVEL Reactor Core Subchannel to Evaluate Model Uncertainty of Reynolds-Averaged Navier-Stokes Equation Based Computational Fluid Dynamics Analysis

In the previous work (ECAR-7210), the peak cladding temperature of the MARVEL microreactor has been evaluated by steady-state Reynolds-Averaged Navier-Stokes (RANS) based computational fluid dynamics (CFD) simulations. Although numerical uncertainties of RANS-based CFD simulations has been assessed in ECAR-7210, the model uncertainty of RANS turbulence models must be investigated to resolve the issues related to inaccurate prediction of turbulent heat flux and flow pulsation in a tight lattice rod bundle using the steady-state RANS simulations. Consequently, this ECAR conducted a high-fidelity CFD analysis utilizing Large Eddy Simulation (LES) to generate reference data and investigated the model uncertainty of RANS-based CFD simulations.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗

Analysis and Optimization of Seismo-Acoustic Monitoring Networks with Bayesian Optimal Experimental Design

The Bayesian optimal experimental design (OED) problem seeks to identify data, sensor configurations, or experiments which can optimally reduce uncertainty. The goal of OED is to find an experiment that maximizes the expected information gain (EIG) about quantities of interest given prior knowledge about expected data. Therefore, within the context of seismic monitoring, we can use Bayesian OED to configure sensor networks by choosing sensor locations, types, and fidelity in order to improve our ability to identify and locate seismic sources. In this work, we develop the framework necessary to use Bayesian OED to optimize the ability to locate seismic events from arrival time data of detected seismic phases. In order to do utilize Bayesian OED we must develop four elements:1. A likelihood function that describes the uncertainty of detection and travel times; 2. A Bayesian solver that takes a prior and likelihood to identify the posterior; 3. An algorithm to compute EIG; and, 4. An optimizer that finds a sensor network which maximizes EIG. Once we have developed this framework, we can explore many relevant questions to monitoring such as: how and what multiphenomenology data can be used to optimally reduce uncertainty, how to trade off sensor fidelity and earth model uncertainty, and how sensor types, number, and locations influence uncertainty

47 OTHER INSTRUMENTATION↗

Representations of Materials for Machine Learning

High-throughput data generation methods and machine learning (ML) algorithms have given rise to a new era of computational materials science by learning the relations between composition, structure, and properties and by exploiting such relations for design. However, to build these connections, materials data must be translated into a numerical form, called a representation, that can be processed by an ML model. Data sets in materials science vary in format (ranging from images to spectra), size, and fidelity. Predictive models vary in scope and properties of interest. Here, we review context-dependent strategies for constructing representations that enable the use of materials as inputs or outputs for ML models. Furthermore, we discuss how modern ML techniques can learn representations from data and transfer chemical and physical information between tasks. Finally, we outline high-impact questions that have not been fully resolved and thus require further investigation.

36 MATERIALS SCIENCE↗

Electrochemical behavior of SnCl 2 and influence of Cu and Ni ions in molten LiCl−KCl−CaCl 2 eutectic

Reliable transport and thermodynamic data for multivalent ions in complex molten salts are scarce, limiting model fidelity for electrorefining and impurity control. Here, we report a comprehensive electrochemical characterization of SnCl₂ in LiCl–KCl–CaCl₂ (50.5–44.2–5.3 mol%) at 685 K, including the effects of Ni 2+ and Cu + impurities. Using cyclic voltammetry (CV), chronoamperometry (CA), and chronopotentiometry (CP), we quantified Sn 2+ and Ni 2+ diffusion with exceptional agreement across methods: Sn 2+ averaged (1.03 ± 0.10) × 10 −5 cm 2 s −1 , and Ni 2+ averaged (0.75 ± 0.19) × 10 −5 cm 2 s −1 . The tight confidence-interval overlap across CV, CA, and CP strengthens confidence in these values and is uncommon in molten chloride studies. Open-circuit-potential measurements provided standard apparent reduction potentials that closely match LiCl–KCl literature, indicating minimal shift with CaCl₂ present. The Sn 2+ /Sn couple behaves as a reversible two-electron soluble–insoluble process at 685 K; the Sn 4+ /Sn 2+ couple transitions to soluble–soluble behavior near 788 K, which may correlate with the decomposition of surface bound chlorostannates, though direct characterization remains to be established. In mixed systems, Cu+/Cu overlaps Sn 2+ /Sn, limiting Cusingle bondSn electroseparation, whereas the larger potential gap between Ni 2+ /Ni and Sn 2+ /Sn supports selective Ni removal. These internally consistent transport and thermodynamic data establish a validated basis for process modeling and optimization of Sn electrorefining and impurity management in LiCl–KCl–CaCl₂.

Berzins-Delahay↗

Scale bridging damage model for quasi-brittle metals informed with crack evolution statistics

Computationally efficient methods for bridging length scales, from highly resolved micro/meso-scale models that can explicitly model crack growth, to macro-scale continuum models that are more suitable for modeling large parts, have been of interest to researchers for decades. In this work, an improved brittle damage model is presented for the simulation of dynamic fracture in continuum scale quasi-brittle metal components. Crack evolution statistics, including the number, length, and orientation of individual cracks, are extracted from high-fidelity, finite discrete element method (FDEM) simulations and used to generate effective material moduli that reflect the material’s damaged state over time. This strategy allows for the retention of small-scale physical behaviors such as crack growth and coalescence in continuum scale hydrodynamic simulations. However, the high-fidelity simulations required to generate the crack statistics are computationally expensive. Thus, steps were taken to produce a flexible constitutive model to reduce the number of costly high-fidelity simulations needed to produce accurate results. A new stress based degradation criterion is introduced for the degradation of individual material zones. This allows for the development of a heterogeneous damage distribution within the bulk material. Then a flow stress model is added to the hydrodynamic simulation to account for plasticity in quasi-brittle materials. As a result, the effective moduli model can be applied to a larger range of materials. The effective moduli constitutive model is used to simulate beryllium flyer plate experiments. The results from the continuum scale simulations using statistics from a single high-fidelity simulation are found to be in excellent agreement with numerical and experimental velocity interferometer data. The same set of crack statistics are used to extrapolate the results of a higher rate flyer plate case using the effective moduli model. In conclusion, the extension of this model to higher rate cases shows promise for further reducing the number of costly high-fidelity simulations needed to generate crack statistics.

36 MATERIALS SCIENCE↗

EdgeAI: Machine learning via direct attached accelerator for streaming data processing at high shot rate x-ray free-electron lasers

We present a case for low batch-size inference with the potential for adaptive training of a lean encoder model. We do so in the context of a paradigmatic example of machine learning as applied in data acquisition at high data velocity scientific user facilities such as the Linac Coherent Light Source-II x-ray Free-Electron Laser. We discuss how a low-latency inference model operating at the data acquisition edge can capitalize on the naturally stochastic nature of such sources. We simulate the method of attosecond angular streaking to produce representative results whereby simulated input data reproduce high-resolution ground truth probability distributions. By minimizing the mean-squared error between the decoded output of the latent representation and the ground truth distributions, we ensure that the encoding layers and resulting latent representation maintains full fidelity for any downstream task, be it classification or regression. We present throughput results for data-parallel inference of various batch sizes, some with throughput exceeding 100 k images per second. We also show in situ training below 10 s per epoch for the full encoder–decoder model as would be relevant for streaming and adaptive real-time data production at our nation’s scientific light sources.

97 MATHEMATICS AND COMPUTING↗

Near-Real-Time Forecast of Satellite-Based Soil Moisture Using Long Short-Term Memory with an Adaptive Data Integration Kernel

Nowcasts, or near-real-time (NRT) forecasts, of soil moisture based on the Soil Moisture Active and Passive (SMAP) mission could provide substantial value for a range of applications including hazards monitoring and agricultural planning. To provide such a NRT forecast with high fidelity, we enhanced a time series deep learning architecture, long short-term memory (LSTM), with a novel data integration (DI) kernel to assimilate the most recent SMAP observations as soon as they become available. The kernel is adaptive in that it can accommodate irregular observational schedules. Testing over the CONUS, this NRT forecast product showcases predictions with unprecedented accuracy when evaluated against subsequent SMAP retrievals. It showed smaller error than NRT forecasts reported in the literature, especially at longer forecast latency. The comparative advantage was due to LSTM’s structural improvements, as well as its ability to utilize more input variables and more training data. The DI-LSTM was compared to the original LSTM model that runs without data integration, referred to as the projection model here. We found that the DI procedure removed the autocorrelated effects of forcing errors and errors due to processes not represented in the inputs, for example, irrigation and floodplain/lake inundation, as well as mismatches due to unseen forcing conditions. The effects of this purely data-driven DI kernel are discussed for the first time in the geosciences. Furthermore, this work presents an upper-bound estimate for the random component of the SMAP retrieval error.

54 ENVIRONMENTAL SCIENCES↗

Machine-Learning-aided Approach for Predicting the Thermal Expansion Behaviors in Advanced Test Reactor Capsules (NURETH-20 full paper)

Instrumented experiments at test reactors are essential to deploying new advanced reactor systems. Designing new experiments and generating data on specific conditions require both time and cost investment. A high-fidelity model of the experiment environment can be created using finite element analysis software to support the actual experiments, but computation time is still a concern in applying outcomes to real-time usage (e.g., a digital twin). This research proposes a machine-learning-aided approach to temperature and displacement predictions, based on the thickness of the outer gas gap on the experimental capsule used for the in-pile demonstration of a novel thermal conductivity probe in the Advanced Test Reactor. The capsule consisted of U10Zr fuel, a rodlet, sodium, and inner and outer capsules. There were gas gaps between the fuel and rodlet and between the inner and outer capsule. The learning data consisted of an experimental capsule’s radial distributions of temperature and displacement, as obtained from Abaqus and the physical features. For the first step, temperature was predicted using three positional parameters. Then the displacement was predicted using six different positional parameters. Each physical feature was normalized to be both nondimensional and standardized. The temperature and displacement predictions showed good agreement in all cases involving interpolation and extrapolation. Also, data similarity enhancement increased the similarity between training and target data increasing the predictive accuracy of machine-learning models. In some cases of extrapolation, the accuracy of the machine-learning model showed limited performance, but still data similarity enhancement improved the accuracy.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Regression Analysis with the Directed Infusion of Data

Integrating artificial intelligence and machine learning tools into industry necessitates large-scale collaborative efforts that ensure the robust and accurate execution of downstream analytics such as time series prediction, uncertainty quantification, grid optimization, and condition monitoring. However, concerns related to data privacy pervade the nuclear industry due to the proprietary nature of its data and the possibility of data leakage. Legacy techniques such as encryption often require the explicit transmission of data to trustworthy parties, thereby inviting data leakage concerns. The ideal collaboration scenario avoids the explicit dissemination of data/code while maintaining experimental fidelity, which is currently accomplished using various techniques such as trusted execution environments, homomorphic encryption, differential privacy, and multimatrix masking. These techniques, however, often necessitate a trade-off between trust, efficiency, and utility. This article extends a previously proposed technique called the directed infusion of data (DIOD) that ensures data privacy, allows for scalable obfuscation, and combats the risk of data leakage without compromising utility. The experiments discussed in this article examine a regression-type scenario using DIOD with the goal of preserving the inferential link between two variables. Using the point-kinetics equations, regression experiments compare the performance of a model trained using the original data to that of a model trained using the obfuscated data, which produced identical results. Our claim is further strengthened by an information theoretic proof and experiment, which showed that the inferential content between variables remains the same after obfuscation, thereby avoiding the required communication of the proprietary data.

47 - OTHER INSTRUMENTATION↗

Data-driven discovery of dynamics from time-resolved coherent scattering

Coherent X-ray scattering (CXS) techniques are capable of interrogating dynamics of nano- to mesoscale materials systems at time scales spanning several orders of magnitude. However, obtaining accurate theoretical descriptions of complex dynamics is often limited by one or more factors—the ability to visualize dynamics in real space, computational cost of high-fidelity simulations, and effectiveness of approximate or phenomenological models. In this work, we develop a data-driven framework to uncover mechanistic models of dynamics directly from time-resolved CXS measurements without solving the phase reconstruction problem for the entire time series of diffraction patterns. Our approach uses neural differential equations to parameterize unknown real-space dynamics and implements a computational scattering forward model to relate real-space predictions to reciprocal-space observations. This method is shown to recover the dynamics of several computational model systems under various simulated conditions of measurement resolution and noise. Moreover, the trained model enables estimation of long-term dynamics well beyond the maximum observation time, which can be used to inform and refine experimental parameters in practice. Finally, we demonstrate an experimental proof-of-concept by applying our framework to recover the probe trajectory from a ptychographic scan. Our proposed framework bridges the wide existing gap between approximate models and complex data.

36 MATERIALS SCIENCE↗

A Framework for Identifying Building Energy Models of Localized Utility Service Areas Using Smart Meter Data

Bottom-up load modeling of buildings offers a versatile approach to simulating baseline demand and scenarios of future technology evolution and adoption at the individual building level. This capability is essential to understanding how future load shapes may change with the adoption of electric equipment and vehicles, particularly as it relates to grid planning and infrastructure investments. Traditionally, grid planning techniques have used historical load data to predict future load and infrastructure needs. However, with the anticipated rise in adoption of electrification technologies such as heat pumps and electric vehicles, historical data become less reliable predictors of the future. By employing ResStock, a high-fidelity building stock modeling tool, we can fine-tune electrification scenarios and aggregate models to represent varying geographic resolutions of the grid system, while considering the underlying features of homes. This may enable a more accurate and responsive approach to anticipate and plan for the evolving landscape of energy demands. We present a new framework that leverages building stock energy modeling to identify building models that align with the load shapes and housing attributes of buildings with AMI data. This approach applies two model layers: (1) a classification step that identifies the presence of air conditioning, electric heating, and electric water heating, and (2) an optimization routine that identifies building energy models aligning with load profile data from advanced metering infrastructure meters. This report demonstrates one approach to deploying this framework, and presents results for three test cases that use both modeled and AMI data to assess performance. For a test case using AMI data in Fort Collins, Colorado, we observed a median monthly electricity load CV-RMSE of 16.6%, and a top ten daily heating and cooling median absolute percent error of 7.7% and 8.3%, respectively. For each AMI meter, we identify a set of potential energy models so that downstream use-cases can account for uncertainty driven by variability of baseline technologies and occupant behavior, which impact the response to electrification and energy efficiency scenarios. Our results indicate that ResStock has potential as a scalable solution for modeling residential energy demand at local grid resolutions. Its performance depends on location-specific factors, underlying building characteristics, and the level of aggregation, offering a path towards more precise and adaptive distribution grid planning for the evolving energy landscape.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Computational Power of Random Quantum Circuits in Arbitrary Geometries

Empirical evidence for a gap between the computational powers of classical and quantum computers has been provided by experiments that sample the output distributions of two-dimensional quantum circuits. Many attempts to close this gap have utilized classical simulations based on tensor network techniques, and their limitations shed light on the improvements to quantum hardware required to frustrate classical simulability. In particular, quantum computers having in excess of approximately 50 qubits are primarily vulnerable to classical simulation due to restrictions on their gate fidelity and their connectivity, the latter determining how many gates are required (and, therefore, how much infidelity is suffered) in generating highly entangled states. Here, we describe recent hardware upgrades to Quantinuum’s H2 quantum computer, enabling it to operate on up to 56 qubits with arbitrary connectivity and 99.843(5)% two-qubit gate fidelity. We define a class of circuits with random geometries that become hard to classically simulate in very low depth and implement them utilizing the flexible connectivity of H2. A careful analysis demonstrating the fast saturation of classical simulation complexity with depth indicates that H2 can yield data well beyond the reach of state-of-the art classical simulation methods at unprecedented fidelities. We find that the considerable difficulty of classically simulating H2 is likely limited only by qubit number, demonstrating the promise and scalability of the quantum charge-coupled device architecture as continued progress is made toward building larger machines. Published by the American Physical Society 2025

DeCross, M.↗

Sensitivity-Driven Experimental Design to Facilitate Control of Dynamical Systems

Control of nonlinear dynamical systems is a complex and multifaceted process. Essential elements of many engineering systems include high-fidelity physics-based modeling, offline trajectory planning, feedback control design, and data acquisition strategies to reduce uncertainties. Here this article proposes an optimization-centric perspective which couples these elements in a cohesive framework. We introduce a novel use of hyper-differential sensitivity analysis to understand the sensitivity of feedback controllers to parametric uncertainty in physics-based models used for trajectory planning. These sensitivities provide a foundation to define an optimal experimental design which seeks to acquire data most relevant in reducing demand on the feedback controller. Our proposed framework is illustrated on the Zermelo navigation problem and a hypersonic trajectory control problem using data from NASA’s X-43 hypersonic flight tests.

42 ENGINEERING↗

Tuning Copolymer Microstructure Using Ring-Opening Cross-Metathesis Polymerization

The capability of ring-opening cross-metathesis (RO/CM) polymerization to produce alternating copolymers was studied. By treating commercial polybutadiene (PB) with bulky oxanorbornene monomers and Ru-based olefin metathesis catalysts, alternating copolymers were produced under mild conditions with high sequence fidelities. Here, we found that alternating copolymers could be produced starting from a variety of butadiene sources including PB, cyclooctadiene (COD), or t,t,t-1,5,9-cyclododecatriene (CDT), highlighting for the first time the kinetic pathway independence of this process. Kinetic copolymerization analysis of an oxanorbonene monomer with CDT revealed that much higher monomer conversions were obtained compared with the analogous homopolymerizations and showed evidence of alternating monomer incorporation. Copolymerization of these monomers also enabled good control when targeting different molecular weights. Copolymer thermal analysis revealed a strong correlation between thermal behavior and alternating sequence fidelity, providing a second lever beyond composition to tune thermal behavior. These data demonstrate that a broad variety of polymer microstructures can be accessed via RO/CM polymerization and highlight the potential of CDT in alternating copolymer synthesis.

Foster, Jeffrey C. [Oak Ridge National Laboratory ↗

Wavefunction matching for solving quantum many-body problems

Ab initio calculations have an essential role in our fundamental understanding of quantum many-body systems across many subfields, from strongly correlated fermions to quantum chemistry and from atomic and molecular systems to nuclear physics. One of the primary challenges is to perform accurate calculations for systems where the interactions may be complicated and difficult for the chosen computational method to handle. Here we address the problem by introducing an approach called wavefunction matching. Wavefunction matching transforms the interaction between particles so that the wavefunctions up to some finite range match that of an easily computable interaction. This allows for calculations of systems that would otherwise be impossible owing to problems such as Monte Carlo sign cancellations. We apply the method to lattice Monte Carlo simulations of light nuclei, medium-mass nuclei, neutron matter and nuclear matter. We use high-fidelity chiral effective field theory interactions and find good agreement with empirical data. These results are accompanied by insights on the nuclear interactions that may help to resolve long-standing challenges in accurately reproducing nuclear binding energies, charge radii and nuclear-matter saturation in ab initio calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Caldera Infrastructure Charge Module (ICM)

Caldera ICM is part of Caldera software platform, a suite of collective, open-source tools that was developed to improve the state of the art in modeling the impacts of Electric Vehicle (EV) charging on the grid. The foundation of Caldera ICM is it’s first-of-its-kind library of high-fidelity charging models for a wide variety of vehicles, validated by test data under a range of operating conditions. The charging models are used to accurately model the EV charging on an electric vehicle supply equipment (EVSE) – also known as a charger. ICM uses as inputs, the EV characteristics such as battery size, battery chemistry (i.e. NMC, LTO), watt hour per mile, inverter efficiency and max charge rate; as well as EVSE characteristics such as max current and supply equipment type (i.e. L2 vs XFC). Using these inputs Caldera ICM creates an uncontrolled charging profile curve for each compatible EV-EVSE pair. These charge profiles can be used stand alone to estimate charge duration given start State Of Charge (SOC) and end SOC or charge energy size given start SOC and charge duration. In Caldera Grid, another tool in the Caldera software platform, these charge profiles are used to represent EV charging as a load on the grid using charge event data such as EV type, SE type, start SOC, final SOC, park start time and park end time. ICM currently supports energy shifting Smart Charge Management (SCM) strategies such as "Time Of Use (TOU) immediate”, “TOU random” and “random start” by delaying the charge to start at a preferable time with respect to the strategy and, one voltage support SCM strategy named autonomous voltage control strategy by providing reactive power back to the electric grid.

Sundarrajan, ManojKumar Cebol↗

Recovery and Calibration of Legacy Underground Nuclear Test Seismic Data from the Leo Brady Seismic Network

The Leo Brady Seismic Network (LBSN, originally the Sandia Seismic Network) was established in 1960 by Sandia National Laboratories to monitor underground nuclear tests (UGTs) at the Nevada National Security Site (NNSS, formerly named the Nevada Test Site). The LBSN has been in various configurations throughout its existence, but it has generally been comprised of four to six stations at regional distances (~150–400 km) from the NNSS with approximately evenly spaced azimuthal coverage. Between 1962 and the end of nuclear testing in 1992, the LBSN—and a sister network operated by Lawrence Livermore National Laboratories—was the most comprehensive United States source of regional seismic data of UGTs. Approximately 75% of all UGTs performed by the United States occurred in the predigital era. At that time, LBSN data were transmitted as frequency-modulated (FM) audio over telephone lines to a central location and recorded as analog waveforms on high-fidelity magnetic audio tapes. These tapes have been in dry temperature-stable storage for decades and contain the sole record of this irreplaceable data; full waveforms of LBSN-recorded UGTs from this era were not routinely digitized or otherwise published. We have developed a process to recover and calibrate data from these tapes. First, we play back and digitize the tapes as audio. Next, we demodulate the FM “audio” into individual waveforms. We then estimate the various instrument constants through careful measurement of “weight-lift” tests performed prior to each UGT on each instrument. Finally, these coefficients allow us to scale and shape the derived instrument response of the seismographs and compute poles and zeros. Finally, the result of this process is a digital record of the recorded seismic ground motion in a modern data format, stored in a searchable database. To date, we have digitized tapes from 592 UGTs.

58 GEOSCIENCES↗