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At least 1,063 records · Page 59

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↗

Towards intelligent emergency control for large-scale power systems: Convergence of learning, physics, computing and control

Here, this paper has delved into the pressing need for intelligent emergency control in large-scale power systems, which are experiencing significant transformations and are operating closer to their limits with more uncertainties. Learning-based control methods are promising and have shown effectiveness for intelligent power system control. However, when they are applied to large-scale power systems, there are multifaceted challenges such as scalability, adaptiveness, and security posed by the complex power system landscape, which demand comprehensive solutions. The paper first proposes and instantiates a convergence framework for integrating power systems physics, machine learning, advanced computing, and grid control to realize intelligent grid control at a large scale. Our developed methods and platform based on the convergence framework have been applied to a large (more than 3000 buses) Texas power system, and tested with 56 000 scenarios. Our work achieved a 26% reduction in load shedding on average and outperformed existing rule-based control in 99.7% of the test scenarios. The results demonstrated the potential of the proposed convergence framework and DRL-based intelligent control for the future grid.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Two-step neutronics calculations with Shift and Griffin for advanced reactor systems

This research develops the initial coupling of the Shift Monte Carlo (MC) code and the Griffin reactor physics code for reactor analysis of non–light-water reactor systems. The novelty of this work is twofold. It is the first application of Shift to produce the multigroup cross sections needed for Griffin as applied to a non–light-water reactor system; and, the first investigation and analysis of characteristics of the Empire microreactor benchmark that should be considered for steady state and transient reactor physics calculations. This application uses the previously developed two-step neutronics analysis workflow to demonstrate this initial coupling. Here, we outline the two-step neutronics analysis workflow in which the Shift MC code is used to generate the multigroup cross sections and fluxes needed by the Griffin deterministic solver. Details on how these multigroup cross sections are generated using MC tallies are given, as well as the practicalities and limitations of the two-step neutronics workflow. The Empire microreactor benchmark was used to investigate and validate this coupling. Results using this benchmark show good agreement between Griffin calculations using Serpent-generated cross sections and Shift-generated cross sections. Analysis of the characteristics of this Empire benchmark show larger eigenvalue differences between heterogeneous and pin–homogenized solutions compared to those of traditional light-water reactor (LWR) designs, thus requiring super homogenization factor corrections for accurate eigenvalue and power distribution predictions.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Computing Potential of the Mean Force Profiles for Ion Permeation Through Channelrhodopsin Chimera, C1C2

Umbrella sampling, coupled with a weighted histogram analysis method (US-WHAM), can be used to construct potentials of mean force (PMFs) for studying the complex ion permeation pathways of membrane transport proteins. Despite the widespread use of US-WHAM, obtaining a physically meaningful PMF can be challenging. Here, we provide a protocol to resolve that issue. Then, we apply that protocol to compute a meaningful PMF for sodium ion permeation through channelrhodopsin chimera, C1C2, for illustration.

59 BASIC BIOLOGICAL SCIENCES↗

Variational, stable, and self-consistent coupling of 3D electromagnetics to 1D transmission lines in the time domain

This work presents a new multiscale method for coupling the 3D Maxwell's equations to the 1D telegrapher's equations. While Maxwell's equations are appropriate for modeling complex electromagnetics in arbitrary-geometry domains, simulation cost for many applications (e.g. pulsed power) can be dramatically reduced by representing less complex transmission line regions of the domain with a 1D model. By assuming a transverse electromagnetic (TEM) ansatz for the solution in a transmission line region, we reduce the Maxwell's equations to the telegrapher's equations. Here, we propose a self-consistent finite element formulation of the fully coupled system that uses boundary integrals to couple between the 3D and 1D domains and supports arbitrary unstructured 3D meshes. Additionally, by using a Lagrange multiplier to enforce continuity at the coupling interface, we allow for an absorbing boundary condition to also be applied to non-TEM modes on this boundary. We demonstrate that this feature reduces non-physical reflection and ringing of non-TEM modes off of the coupling boundary. By employing implicit time integration, we ensure a stable coupling, and we introduce an efficient method for solving the resulting linear systems. We demonstrate the accuracy of the new method on two verification problems, a transient O-wave in a rectilinear prism and a steady-state problem in a coaxial geometry, and show the efficiency and weak scalability of our implementation on a cold test of the Z-machine MITL and post-hole convolute.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Continuously bounds-preserving discontinuous Galerkin methods for hyperbolic conservation laws

For finite element approximations of transport phenomena, it is often necessary to apply a form of limiting to ensure that the discrete solution remains well-behaved and satisfies physical constraints. However, these limiting procedures are typically performed at discrete nodal locations, which is not sufficient to ensure the robustness of the scheme when the solution must be evaluated at arbitrary locations (e.g., for adaptive mesh refinement, remapping in arbitrary Lagrangian–Eulerian solvers, overset meshes, etc.). In this work, a novel limiting approach for discontinuous Galerkin methods is presented which ensures that the solution is continuously bounds-preserving (i.e., across the entire solution polynomial) for any arbitrary choice of basis, approximation order, and mesh element type. Through a modified formulation for the constraint functionals, the proposed approach requires only the solution of a single spatial scalar minimization problem per element for which a highly efficient numerical optimization procedure is presented. Here, the efficacy of this approach is shown in numerical experiments by enforcing continuous constraints in high-order unstructured discontinuous Galerkin discretizations of hyperbolic conservation laws, ranging from scalar transport with maximum principle preserving constraints to compressible gas dynamics with positivity-preserving constraints.

97 MATHEMATICS AND COMPUTING↗

Non-thermal resistive switching in Mott insulator nanowires

Abstract Resistive switching can be achieved in a Mott insulator by applying current/voltage, which triggers an insulator-metal transition (IMT). This phenomenon is key for understanding IMT physics and developing novel memory elements and brain-inspired technology. Despite this, the roles of electric field and Joule heating in the switching process remain controversial. Using nanowires of two archetypal Mott insulators—VO 2 and V 2 O 3 we unequivocally show that a purely non-thermal electrical IMT can occur in both materials. The mechanism behind this effect is identified as field-assisted carrier generation leading to a doping driven IMT. This effect can be controlled by similar means in both VO 2 and V 2 O 3 , suggesting that the proposed mechanism is generally applicable to Mott insulators. The energy consumption associated with the non-thermal IMT is extremely low, rivaling that of state-of-the-art electronics and biological neurons. These findings pave the way towards highly energy-efficient applications of Mott insulators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Grassland intensification effects cascade to alter multifunctionality of wetlands within metaecosystems

Sustainable agricultural intensification could improve ecosystem service multifunctionality, yet empirical evidence remains tenuous, especially regarding consequences for spatially coupled ecosystems connected by flows across ecosystem boundaries (i.e., metaecosystems). Here we aim to understand the effects of land-use intensification on multiple ecosystem services of spatially connected grasslands and wetlands, where management practices were applied to grasslands but not directly imposed to wetlands. We synthesize long-term datasets encompassing 53 physical, chemical, and biological indicators, comprising >11,000 field measurements. Our results reveal that intensification promotes high-quality forage and livestock production in both grasslands and wetlands, but at the expense of water quality regulation, methane mitigation, non-native species invasion resistance, and biodiversity. Land-use intensification weakens relationships among ecosystem services. The effects on grasslands cascade to alter multifunctionality of embedded natural wetlands within the metaecosystems to a similar extent. These results highlight the importance of considering spatial flows of resources and organisms when studying land-use intensification effects on metaecosystems as well as when designing grassland and wetland management practices to improve landscape multifunctionality.

54 ENVIRONMENTAL SCIENCES↗

Redox gating-induced modulation of charge carrier density and lattice expansion in LaNiO 3 thin films

Redox gating involves the use of reversible redox functionalities combined with ionic electrolytes to substantially alter the charge carrier density in functional condensed materials. This modification leads to the emergence of physical properties not observed in the original material. Here, in our study, we focus on redox gating applied to a LaNiO 3 (001) film within a field-effect device and identify a critical gate voltage of 0.7 V. Hall measurements indicate that redox gating markedly increases the charge carrier density in LaNiO 3 , reaching over 10 14 cm −2 . This increase is primarily due to the injection of electrons into LaNiO 3 , which offsets the existing hole carriers. These adjustments in the carrier concentration result in reversible lattice expansion in LaNiO 3 when gate voltages are below 0.7 V. This expansion correlates well with theoretical models that consider adjustments to the Ni–O bond length, influenced by oxygen ligand holes. Conversely, at gate voltages above 0.7 V, there are significant changes in resistivity, lattice structure, and Ni valence, stemming from the formation of oxygen vacancies in the LaNiO 3 film.

36 MATERIALS SCIENCE↗

Signal-preserving CMB component separation with machine learning

Analysis of microwave sky signals, such as the cosmic microwave background, often requires component separation using multifrequency methods, whereby different signals are isolated according to their different frequency behaviors. Many so-called blind methods, such as the internal linear combination (ILC), make minimal assumptions about the spatial distribution of the signal or contaminants, and only assume knowledge of the frequency dependence of the signal. The ILC produces a minimum-variance linear combination of the measured frequency maps. In the case of Gaussian, statistically isotropic fields, this is the optimal linear combination, as the variance is the only statistic of interest. However, in many cases the signal we wish to isolate, or the foregrounds we wish to remove, are non-Gaussian and/or statistically anisotropic (in particular for the case of Galactic foregrounds). In such cases, it is possible that machine learning (ML) techniques can be used to exploit the non-Gaussian features of the foregrounds and thereby improve component separation. However, many ML techniques require the use of complex, difficult-to-interpret operations on the data. We propose a hybrid method whereby we train an ML model using only combinations of the data that , and combine the resulting ML-predicted foreground estimate with the ILC solution to reduce the error from the ILC. We demonstrate our methods on simulations of extragalactic temperature and Galactic polarization foregrounds and show that our ML model can exploit non-Gaussian features, such as point sources and spatially varying spectral indices, to produce lower-variance maps than ILC—e.g., reducing the variance of the B-mode residual by factors of up to 5—while preserving the signal of interest in an unbiased manner. Moreover, we often find improved performance even when applying our ML technique to foreground models on which it was not trained. Published by the American Physical Society 2025

McCarthy, Fiona (ORCID:0000000253893565)↗

A General Framework for Human-in-the-Loop Cognitive Digital Twins

Modelling and analysis of systems that are equipped with sensors and connected to the Internet are becoming more automated and less human-dependent. However, bringing expert knowledge into the loop along with data obtained from Internet of Thing (IoT) devices minimizes the risk of making poor and unexplainable decisions and helps to assess the impact of different strategies before applying them in reality. While Digital Twins are more of a data-driven simulation of the physical system, Cognitive Digital Twins bring the human dimension into the modelling and simulation. In this paper, we aim to emphasize the crucial role of explainability and the underlying rationale behind automated or interactive decision-making processes. Furthermore, we propose an initial framework that delineates the specific points within the feedback loop of a cognitive digital twin where human involvement can be incorporated.

Niloofar, Parisa↗

Sandia National Laboratories Early Career University Faculty Mentoring Program in International Safeguards

Recent years have seen a significantly increased focus in the areas of knowledge retention and mentoring of junior staff within the U.S. national laboratory complex. In order to involve the university community in this process, as well, an international safeguards mentoring program was established by Sandia National Laboratories (SNL) for early career university faculty. After a successful experience during 2019, the program continued into 2020 to include two new faculty members who were paired with SNL subject matter experts based on the topic of their individual projects: one to work on advanced laboratory work for physics, technology, and policy of nuclear safeguards and nonproliferation, and the other to look at machine learning applied to international safeguards and nonproliferation. There is a two-pronged purpose to the program: fostering the development of educational resources available for international safeguards and exploring new research topics stemming from the exchange of mentor and mentee. Further, the program as a whole allows for junior faculty members to establish and expand a relationship network within international safeguards. In addition, programs such as this build stronger connections between the academic and the national laboratory community. Thanks to the junior faculty members that now have new connections into the laboratory community and potential for collaboration projects with the laboratories in the future, safeguards knowledge can actually increase far beyond just individually engaging students using this new and efficient avenue.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Electron Coherence and Interactions in Nanostructures (Final Report)

The goal of this program was to develop the tools of quantum many-body theory suitable for studying electronic properties of nanostructures, to apply them to recent or contemporaneous experiments, and to chart the directions of future development in the physics of low-dimensional quantum materials and devices. Over the duration of this Program, we introduced and developed the notion of Nonlinear Luttinger liquid, which is viewed by peers as one of a few major developments in the theory of one-dimensional quantum liquids since the notion of Tomonaga-Luttinger liquids was introduced by Tomonaga in 1950. Later, motivated by the raise of the ideas of topological quantum computing, we contributed to the theory of structure and dynamics of Majorana states in superconducting devices. In parallel, we worked to understand the sources of decoherence of experimentally-implemented superconducting qubits. Over time, we developed a comprehensive theory of the qubit relaxation by quasiparticles. This theory is widely used in the interpretation of experiments and in developing practical ways to mitigate the qubit decoherence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

IMPACT: Design of Integrated Multiphysics Producible Additive Components for Turbomachinery

The overall objective of the IMPACT program was to enable a dramatic reduction in design maturation time for an additive hot-section turbomachinery component through the following: • A fast crack-risk producibility surrogate model generated from machine learning applied to additive process simulation data generated via exascale computing, • Linking this surrogate model to multi-physics topology optimization (TO) to enable the creation of producible, near-optimal structural/thermal designs for additive hot-section components, • Maturing this toolset to reduce hot-section component design-for-manufacturing iterations by a large fraction, and eventually, • Using these tools to develop more efficient gas turbines in much shorter design cycle times.

42 ENGINEERING↗

Quantification of the Crack Evolution Process by Extracting Relevant Signal Components from Wave Propagation and Diffusive Transport Front Measurements

Wave propagation and diffusive transport phenomena in a geological rock sample undergoing crack evolution process are expected to interact with the mechanical discontinuities in the medium. The measurements of the signals associated with these phenomena can be used to assess and monitor the crack-driven micromechanical alterations in the rock. Different wave/diffusion phenomena, such as sonic propagation, pressure diffusion, and acoustic emission (AE), are sensitive to different elements of the mechanical discontinuities generated during the evolution of the crack clusters from initiation to coalescence. Sonic propagation, AE, and pressure diffusion monitoring have the potential to map the crack evolution because the transmitter-receiver arrays can be designed, arranged and tuned to (1) achieve maximum recovery of the scattered waveforms and travel times, (2) capture the later arrivals and multiple reflections, and (3) illuminate large rock volume. However, the structural/topological complexities of the mechanical discontinuities, complex distribution of the stress fields, complex mechanical alterations in media, and fluid redistribution in the crack system pose serious challenges for the detection and modeling of the crack evolution process (from here on, we will use the term ‘crack evolution process’ to mean that the crack evolution occurred under shallow crustal conditions). For purposes of accurately accounting such complexities and heterogeneities in the absence of reliable physical laws, simulation methods, and signal processing techniques, my early-career research proposal will develop and apply novel data-driven machine learning methods to: (1) extract signal components relevant to the various phases of crack evolution and (2) generate a 2D visual map of the crack evolution process.

58 GEOSCIENCES↗

WHOLESCALE - Water & Hole Observations Leverage Effective Stress Calculations And Lessen Expenses (Final Technical Report 2020 - 2024)

The WHOLESCALE acronym stands for Water & Hole Observations Leverage Effective Stress Calculations and Lessen Expenses. The goal of the WHOLESCALE project is to simulate the spatial distribution and temporal evolution of stress in the geothermal system at San Emidio in Nevada, United States. To reach this goal, the WHOLESCALE team has developed a methodology to incorporate and interpret data from four methods of measurement into a multi-physics model that couples thermal, hydrological, and mechanical (T H-M) processes. The WHOLESCALE team has applied this methodology at the San Emidio geothermal field, located ~100 km north of Reno, Nevada in the northwestern Basin and Range province. The WHOLESCALE team includes 30 individuals working at two universities, two national laboratories, and one industry partner. Two master-degree students and five post-doctoral researchers have gained professional experience and earned partial financial support via the WHOLESCALE project. The WHOLESCALE team has taken advantage of the perturbations created by changes in pumping operations during planned shutdowns in 2016, 2021, and 2022 to infer temporal changes in the state of stress in the geothermal system at San Emidio, Nevada, U.S. The WHOLESCALE results support the working hypothesis that increasing pore-fluid pressure reduces the effective normal stress acting across fault zones. During normal operations, pumping in deep production wells decreases fluid pressures and thus increases the effective normal stresses on faults, reducing microseismicity. During planned shutdowns, the cessation of production increases pore-fluid pressure and reduces effective normal stress. The WHOLESCALE products generated during the 4-year period between 2020 and 2024 include: three articles published in the open-access, peer-reviewed scientific literature, two master’s theses, 20 presentations or papers at scientific conferences, and 17 data sets available on public repositories. The WHOLESCALE project has been completed in two phases that included three performance periods separated by two Go/No-go Stage Gate Reviews. Tasks were classified by data type (i.e., Geologic Structure, Borehole, Geodesy, Hydrology, Seismology, and Modeling). The first phase of the project started July 31, 2020 and included ongoing project coordination (Task 1), a project kickoff (Task 2), analysis of existing data (Task 3), development of the initial stress model & deployment design (Task 4), and Go/No-go Decision Point #1 (Task 5). Phase II began with implementing the 2022 deployment (Task 6), followed by Go/No-go Decision Point #2 (Task 7) The remainder of Phase II consisted of analyzing data collected during deployment (Task 8), calibration of the stress model on all observations (Task 9), and the Final Review (August 23, 2024) & Reporting (Task 10).

15 GEOTHERMAL ENERGY↗

Robust Statistical Approach for Determination of Graphite Nitridation Using Bayesian Model Comparison

A better estimation of surface reaction efficiency of semiconductor-grade graphite with atomic nitrogen, as well as the calibration error are calculated using Bayesian updating based on experimental data. Compared with a conventional deterministic model, the stochastic model approach is a powerful tool in the sense that the model is capable of taking into account underlying error correlations among the data quantities. In this paper, we investigate four different stochastic models (called “stochastic system model classes” herein) corresponding to different descriptions of modeling and measurement error structures, given one deterministic physical model. These stochastic system model classes differ in the covariance matrix structure that is used in the uncertainty model to represent uncertainties associated with the physical model and experimental measurements. For each model class, Bayesian inference is used to estimate the posterior probabilities of the physical model parameters as well as of the stochastic model parameters. Model comparison and selection are then applied based on two measures including Bayesian evidence and Bayesian information criterion, as well as the deviance information criterion. Both measures suggest the stochastic model class, which considers that a correlation between errors in two data quantities among different data points is the most plausible. With the stochastic model class, the range of uncertainty in surface reaction efficiency is estimated to be about two orders of magnitude at [Formula: see text].

Engineering↗

What Machine Learning Can and Cannot Do for Inertial Confinement Fusion

Machine learning methodologies have played remarkable roles in solving complex systems with large data, well-defined input–output pairs, and clearly definable goals and metrics. The methodologies are effective in image analysis, classification, and systems without long chains of logic. Recently, machine-learning methodologies have been widely applied to inertial confinement fusion (ICF) capsules and the design optimization of OMEGA (Omega Laser Facility) capsule implosion and NIF (National Ignition Facility) ignition capsules, leading to significant progress. As machine learning is being increasingly applied, concerns arise regarding its capabilities and limitations in the context of ICF. ICF is a complicated physical system that relies on physics knowledge and human judgment to guide machine learning. Additionally, the experimental database for ICF ignition is not large enough to provide credible training data. Most researchers in the field of ICF use simulations, or a mix of simulations and experimental results, instead of real data to train machine learning models and related tools. They then use the trained learning model to predict future events. This methodology can be successful, subject to a careful choice of data and simulations. However, because of the extreme sensitivity of the neutron yield to the input implosion parameters, physics-guided machine learning for ICF is extremely important and necessary, especially when the database is small, the uncertain-domain knowledge is large, and the physical capabilities of the learning models are still being developed. In this work, we identify problems in ICF that are suitable for machine learning and circumstances where machine learning is less likely to be successful. This study investigates the applications of machine learning and highlights fundamental research challenges and directions associated with machine learning in ICF.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗