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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Novel Wavefunction Approaches for Studying Actinides and Other Heavy Elements (Final Report (2012-2020))

The theoretical characterization of actinide molecules is a crucial complement to their experimental study; actinides are vital to issues of national security and energy, but they are expensive and hazardous to study experimentally. However, because actinides contain a large number of electrons and are often strongly correlated, their theoretical description is difficult. We have had success studying actinide chemistry and physics using density functional theoretical approaches over the past several years, but we have found that such methods are incapable of treating strong correlations adequately. We thus shifted our research focus to the development of tractable wavefunction methods for strong correlations of actinides. Our early wavefunction-based approaches focused on extending symmetry-adapted, single-reference coupled cluster for treating strong correlations with feasible computational cost. While we have had some success along these lines, we have recently developed spin-projected unrestricted coupled cluster, which is essentially a black-box multi-reference coupled cluster theory that is superior to unrestricted coupled cluster for small- to medium-sized systems across practically all physical correlation strengths, yet preserves good quantum numbers. For actinides, however, where spin-orbit coupling is often nonnegligible, spin is no longer a fundamental symmetry. We thus propose to develop time reversal and point group projected coupled cluster, which will preserve the fundamental symmetries for actinides. Time reversal projection is achieved via the product of half-spin projection, or spin flip, and complex conjugation projection. Along with point group, these are discrete symmetries, i.e. non-continuous quantum numbers, which, in addition to being the correct symmetries for actinides, can be implemented in lower computational cost than full spin projection. We propose the development of these theories within a synergistic collaboration to use the new methods to elucidate difficult actinide chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Sequential Bayesian Methods for Analyzing Computer Models

Efficient analysis of computer models is essential for the validation and uncertainty quantification of those models. Surrogate models, and Gaussian processes in particular, are a common and powerful approach to analyzing computer models that treat computer models as a black-box function. Gaussian processes form a Bayesian model over a space of functions that gives a measure of uncertainty about the computer model output at unobserved locations and a framework for sequential sampling. This tutorial will show how to fit Gaussian processes on a series of test functions and apply sequential design techniques to estimate extrema, level sets, and reliabilities of those test functions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Theoretical framework for new magnetic materials for quantum computing and information storage. Final report for the Award No. DE-SC0018910

The focus of this grant was on molecular magnetic materials for information storage and quantum computing. We have been developing robust, first-principle methods for computing relevant electronic and magnetic properties of molecular building blocks (SMMs) of novel magnetic materials and quantum computers. These tools enable theoretical modeling of SMMs’ behavior, facilitating the interpretation of experimental studies and aiding the design of novel magnetic materials. Our strategy is based on the spin-flip (SF) approach, which extends the hierarchy of black-box single-reference methods to strongly correlated systems. Specifically, we developed general scalable algorithms and computer codes for calculating molecular properties, with an emphasis on spin-related properties, such as zero-field splittings, hyperfine couplings, and g-tensors. While our primary focus was on SF wave functions and SF-TDDFT, the underlying theory and computer codes were formulated using reduced density matrices, such that these tools are applicable to a broader class of methods. To extend the scope of applicability of wave-function-based SF methods to larger systems, we developed reduced-scaling approaches for the equation-of-motion coupled-cluster (EOM-CC) methods and continue developing libtensor (our open-source general tensor contraction library for many-body methods). We carried out extensive benchmarks and also carried out several applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Increased Interpretability for Model-Driven Deception: MARS LDRD Project

Machine learning has been proposed as a solution to several cybersecurity solutions and one of the most promising applications is for digital twins for intrusion detection and driving deceptive defense. However, machine learning techniques often result in a black-box function that is difficult for end users to interpret which for deception limits their ability to effectively define decoys. In this report, an approach to validate the equations learned are accurate is provided and demonstrated. Following, begins the process of addressing this issue for a model-driven deception technology that produces equations representing the physical process controlled by operation technology devices. This research was performed by applying subject matter expert context to machine learned models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Using Knowledge-Guided Machine Learning To Assess Patterns of Areal Change in Waterbodies across the Contiguous United States

Lake and reservoir surface areas are an important proxy for freshwater availability. Advancements in machine learning (ML) techniques and increased accessibility of remote sensing data products have enabled the analysis of waterbody surface area dynamics on broad spatial scales. However, interpreting the ML results remains a challenge. While ML provides important tools for identifying patterns, the resultant models do not include mechanisms. Thus, the “black-box” nature of ML techniques often lacks ecological meaning. Using ML, we characterized temporal patterns in lake and reservoir surface area change from 1984 to 2016 for 103,930 waterbodies in the contiguous United States. We then employed knowledge-guided machine learning (KGML) to classify all waterbodies into seven ecologically interpretable groups representing distinct patterns of surface area change over time. Many waterbodies were classified as having “no change” (43%), whereas the remaining 57% of waterbodies fell into other groups representing both linear and nonlinear patterns. This analysis demonstrates the potential of KGML not only for identifying ecologically relevant patterns of change across time but also for unraveling complex processes that underpin those changes.

58 GEOSCIENCES↗
DOE OSTI2024

Black Box Equations of State: Creating Semi-analytic Solutions to the Noh Problem and Verifying Equation of State Interfaces

The objective of this report is threefold. First, it details a method for deriving a semi-analytic solution to the Noh Problem when using a “black-box” equation of state. Such capability allows us to perform verification on complicated, more realistic equations of state. Examples include Steinberg equations of state for materials and tabulated equations of state. The second objective is to apply the methodology to verify the singularity-eos equation of state library. We do so by solving the Rankine-Hugoinot jump conditions for the Noh Problem, ensuring singularity derives the correct solution and comparing the error to an exact implementation of the equation of state. The third objective is to perform verification of the xRAGE Eulerian hydrodynamics code when interfaced with singularity. We provide the theory, analysis, documentation for a python implementation of the proposed solver, and verification results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Differentiable Multiphysics Codes: A Breakthrough Technology for Simulation and Computing

This document summarizes the findings of a strategic planning exercise commissioned by the Weapons Simulation and Computing, Computational Physics (WSC/CP) program at the Lawrence Livermore National Laboratory (LLNL) in FY24. During the year, the committee met with multiple stakeholder communities to gather input, opinions, suggestions and concerns which have been incorporated throughout this document. The key findings from this exercise are summarized: • The development of multiphysics modelling and simulation (mod/sim) codes and software technologies, their deployment on exascale compute platforms, and their broad adoption across the NNSA is a major success of the Advanced Simulation and Computing (ASC) program and the Exascale Computing Project (ECP). Sustained investment in these core technologies is essential. • Today’s state of the art involves running ensembles of O(100K) simulations to perform uncertainty quantification (UQ) and design studies using multiple statistical methods such as Bayesian optimization to understand sensitivities of our models and explore parameterized design spaces. Even with exascale computing, we are practically limited to O(10) parameters in these studies since the number of simulations required to sample the space scales exponentially with the number of design parameters. • The data from these simulation ensembles is increasingly being used to train machine learned (ML) surrogates (or reduced order models, ROMs) which can then be used for optimization or real time design exploration. However, the trained surrogates are still limited in the number of parameters they can represent due to the sampling limitations previously noted. • Augmenting our suite of integrated multiphysics simulation codes, both current and emerging, with the ability to compute gradients (solution derivatives) of arbitrary simulation outputs with respect to (some or all) simulation inputs would be a breakthrough technology, opening the door to a new era of efficient and automated inverse design based on verified and validated mod/sim capabilities. • This capability, which we refer to as differentiable multiphysics codes (DMCs), would revolutionize both UQ and optimization studies by breaking the curse of dimensionality that presently limits our “gradient-free” ensemble based computing approach. A similar breakthrough occurred in the AI/ML community once the ability to compute gradients of arbitrary loss functions using back-propagation became commonplace. Gradient information from the multiphysics codes can also be used to dramatically improve the efficiency and scale of training of ML/ROM surrogates for rapid assessments. • Achieving this in our suite of codes will be a grand challenge, similar to the amount of effort that was required to transition from CPU to GPU computing. It will require buy-in from the entire WSC/CP program and beyond, including all integrated codes, physics and engineering models, third-party library dependencies and performance portability abstractions. It will also require investment in research and development of numerical methods for computing adjoints of coupled physics across multiple adaptively refined moving meshes and of stochastic (Monte Carlo) and mesh free (SPH) methods. • New software and numerical techniques, largely pioneered by the AI/ML community, make this feasible. Chief among these is automatic differentiation (AD), the ability to employ AD at point-wise locations in a physics calculation (instead of traditional black-box approaches) and the ability to perform “back-propagation in time” (or reverse mode AD) for non-linear partial differential equations (PDEs). Fundamentally, the conclusion of this strategic planning exercise is that the time is right to undertake a large scale effort in WSC, centered on the existing integrated codes, to continue the natural evolution of mod/sim in the age of AI/ML. Instead of attempting to replace mod/sim with purely data driven AI/ML models, we believe the key to success is to integrate AI/ML by building on top of the decades of hard-won knowledge and the verified/validated multiphysics modelling capability that is the hallmark of the ASC program.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

SynthEsizing Novel H2 Sensors for Operational Resilience in Pipeline Infrastructure (SENSOR)

A flexible and extensible computational framework acts as a black-box materials discovery engine, capable of screening, predicting, and designing advanced materials with minimal manual intervention was developed. While developed for hydrogen sensing, the approach can be readily adapted to other materials challenges, offering a powerful tool for data-driven materials innovation.

08 HYDROGEN↗
DOE OSTI2026

Study of the Protection Improvements for a Weak Grid Area With High Inverter-Based Resources (IBRs)

This project designs enhanced protection scheme for the real-world weak grid area with a high penetration of IBRs. As the existing protection schemes are originally designed for traditional synchronous machines, we first evaluate if the protection scheme will continue to operate reliably in systems with high levels of IBRs. Hardware relays are tested using a controller-hardware-in-the-loop setup. PSCAD electromagnetic transient simulation with IBR original equipment manufacturer black-box models is used to perform fault studies and generate COMTRADE data, which are replayed by a real-time digital simulator (RTDS) to feed input to the hardware relays. Three scenarios are analyzed: normal operation, an N-1 contingency, and an IBR-only scenario. The evaluation results reveal the following: 1) the protection scheme remains reliable under normal conditions and N-1 contingencies and 2) in IBR-only scenarios, differential protection (87L) continues to operate reliably, whereas local protection elements, such as distance and directional elements, fail because of the lack of regulated negative sequence current contributed by IBRs. Enhanced protection is designed to address the challenge of lack of negative sequence current from IBRs, including increased restraining factors a2 and k2 to block 32Q or using V instead QV ORDER for ground faults, enhanced mho distance element with voltage and phase angle supervision for L-L faults. The efficacy of enhanced protection logic is validated and proven to work reliably. Additionally, IEEE Std. 2800-2022 negative sequence current compliant GFL and GFM IBRs from another vendor are tested and proven to work reliably without need for enhanced logic. Therefore, this work provides valuable decision-making for utilities facing protection system challenges due to IBRs, either designing enhanced protection scheme or requesting their IBRs being IEEE Std. 2800-2022 compliant to produce regulated negative sequence current for protection relay to make correct decision.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

FAIR Data and Interpretable AI Framework for Architectured Metamaterials

Our interdisciplinary effort successfully generated FAIR (Findable, Accessible, Interoperable, and Reusable) benchmark datasets for mechanical metamaterials while introducing a novel Artificial Intelligence (AI) framework known as Learning Refined Compositional Rules (LRCR). This framework was specifically designed to bridge the gap across varying computational length scales and extract the underlying physical mechanisms that connect a material's structural geometry to its bulk acoustic properties. Historically, the discovery of such structured materials relied heavily on human intuition or opaque, black-box optimization algorithms that were difficult to generalize. By combining interpretable machine learning techniques with rigorous experimental validation, this project established clear, generalizable design guidelines for tuning wave dispersion and controlling vibrations. Ultimately, the public availability of these structured datasets and algorithms will significantly reduce computational costs and accelerate the design of advanced multi-functional acoustic devices, offering broad societal impacts across fields like aerospace engineering, telecommunications, and biomedical implant design.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Applying Physics-Informed Neural Networks to Solve Navier–Stokes Equations for Laminar Flow around a Particle

In recent years, Physics-Informed Neural Networks (PINNs) have drawn great interest among researchers as a tool to solve computational physics problems. Unlike conventional neural networks, which are black-box models that “blindly” establish a correlation between input and output variables using a large quantity of labeled data, PINNs directly embed physical laws (primarily partial differential equations) within the loss function of neural networks. By minimizing the loss function, this approach allows the output variables to automatically satisfy physical equations without the need for labeled data. The Navier–Stokes equation is one of the most classic governing equations in thermal fluid engineering. This study constructs a PINN to solve the Navier–Stokes equations for a 2D incompressible laminar flow problem. Flows passing around a 2D circular particle are chosen as the benchmark case, and an elliptical particle is also examined to enrich the research. The velocity and pressure fields are predicted by the PINNs, and the results are compared with those derived from Computational Fluid Dynamics (CFD). Additionally, the particle drag force coefficient is calculated to quantify the discrepancy in the results of the PINNs as compared to CFD outcomes. The drag coefficient maintained an error within 10% across all test scenarios.

Hu, Beichao (ORCID:0009000163215151)↗
DOE OSTI2025

Equation-Free Coarse Control of Distributed Parameter Systems via Local Neural Operators

The control of high-dimensional distributed parameter systems (DPS) remains a challenge when explicit coarse-grained equations are unavailable. Classical equation-free (EF) approaches rely on fine-scale simulators treated as black-box timesteppers. However, repeated simulations for steady-state computation, linearization, and control design are often computationally prohibitive, or the microscopic timestepper may not even be available, leaving us with data as the only resource. We propose a data-driven alternative that uses local neural operators, trained on spatiotemporal microscopic/mesoscopic data, to obtain efficient short-time solution operators. These surrogates are employed within Krylov subspace methods to compute coarse steady and unsteady-states, while also providing Jacobian information in a matrix-free manner. Krylov-Arnoldi iterations then approximate the dominant eigenspectrum, yielding reduced models that capture the open-loop slow dynamics without explicit Jacobian assembly. Both discrete-time Linear Quadratic Regulator (dLQR) and pole-placement (PP) controllers are based on this reduced system and lifted back to the full nonlinear dynamics, thereby closing the feedback loop.

93B52, 93C20, 47N70, 65J15, 65M32, 68T07, 68T20, 6↗
DOE OSTI2026

Evaluating Protection System Performance for a Real-World Weak Grid Area With High Inverter-Based Resources

This paper evaluates an existing protection scheme implemented in a real-world weak grid area with a high penetration of inverter-based resources (IBRs). The study aims to assess the reliability and adequacy of protection schemes originally designed for traditional synchronous machine systems and determine whether they can continue to operate reliably in systems with high levels of IBRs. Hardware relays are tested using a controller-hardware-in-the-loop setup. PSCAD electromagnetic transient simulation with an IBR original equipment manufacturer black-box model is used to perform fault studies and generate COMTRADE data, which are replayed by a realtime digital simulator (RTDS) to feed input to the hardware relays. Three scenarios are analyzed: normal operation, an N-1 contingency, and an IBR-only scenario. The evaluation results reveal the following: 1) the protection scheme remains reliable under normal conditions and N-1 contingencies and 2) in IBRonly scenarios, differential protection (87L) continues to operate reliably, whereas local protection elements, such as distance and directional elements, fail because of the lack of regulated negative sequence current contributed by IBRs. These findings provide utilities with valuable insights for improving their protection systems in high-IBRs.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Neural Networks for Prediction of Complex Chemistry in Water Treatment Process Optimization

Water chemistry plays a critical role in the design and operation of water treatment processes. Detailed chemistry modeling tools use a combination of advanced thermodynamic models and extensive databases to predict phase equilibria and reaction phenomena. The complexity and formulation of these models preclude their direct integration in equation-oriented modeling platforms, making it difficult to use their capabilities for rigorous water treatment process optimization. Neural networks (NN) can provide a pathway for integrating the predictive capability of chemistry software into equation-oriented models and enable optimization of complex water treatment processes across a broad range of conditions and process designs. Herein, we assess how NN architecture and training data impact their accuracy and use in equation-oriented water treatment models. We generate training data using PhreeqC software and determine how data generation and sample size impact the accuracy of trained NNs. The effect of NN architecture on optimization is evaluated by optimizing hypothetical black-box desalination processes using a range of feed compositions from USGS brackish water data set, tracking the number of successful optimizations, and testing the impact of initial guess on the final solution. Our results clearly demonstrate that data generation and architecture impact NN accuracy and viability for use in equation-oriented optimization problems.

Dudchenko, Alexander V↗
DOE OSTI2024

Patch2Self2: Self-supervised Denoising on Coresets via Matrix Sketching

Diffusion MRI (dMRI) non-invasively maps brain white matter yet necessitates denoising due to low signal-to-noise ratios. Patch2Self (P2S) employing self-supervised techniques and regression on a Casorati matrix effectively denoises dMRI images and has become the new de-facto standard in this field. P2S however is resource intensive both in terms of running time and memory usage as it uses all voxels (n) from all-but-one held-in volumes (d-1) to learn a linear mapping Phi : \mathbb R ^ n x(d-1) \mapsto \mathbb R ^ n for denoising the held-out volume. The increasing size and dimensionality of higher resolution dMRI acquisitions can make P2S infeasible for large-scale analyses. This work exploits the redundancy imposed by P2S to alleviate its performance issues and inspect regions that influence the noise disproportionately. Specifically this study makes a three-fold contribution: (1) We present Patch2Self2 (P2S2) a method that uses matrix sketching to perform self-supervised denoising. By solving a sub-problem on a smaller sub-space so called coreset we show how P2S2 can yield a significant speedup in training time while using less memory. (2) We present a theoretical analysis of P2S2 focusing on determining the optimal sketch size through rank estimation a key step in achieving a balance between denoising accuracy and computational efficiency. (3) We show how the so-called statistical leverage scores can be used to interpret the denoising of dMRI data a process that was traditionally treated as a black-box. Experimental results on both simulated and real data affirm that P2S2 maintains denoising quality while significantly enhancing speed and memory efficiency achieved by training on a reduced data subset.

Fadnavis, Shreyas↗
DOE OSTI2024

Identifying Potential Sub-Synchronous Oscillations Using Impedance Scan Approach: Preprint

This paper presents an impedance scan study on the real-world power system in Australia that has observed 17 to 20 Hz intermittent subsynchronous oscillations. Through the impedance scan of each of the IBRs, both individually and collectively, potential resonance modes are identified. The impedance scans were carried out using electromagnetic transient PSCAD models of the network. The network comprises of site-specific, black-boxed models of IBRs supplied by the generators. The impedance scan approach was divided in three major steps: (1) the first step is to identify IBRs where impedance analysis needs to be performed based on the magnitude of oscillations observed at their points of interconnection (POIs); (2) the second step focuses on performing impedance scans at selected IBRs in single-machine infinite-bus (SMIB) configuration to identify internal resonance modes of an IBR and to evaluate if any of these modes become unstable under certain grid conditions; (3) the third step performs impedance scans at a few selected IBRs while connected to the wider network model to obtain the impedance response of both the IBR and the grid - this step evaluates control interactions among IBRs. The impedance scan study found that a few IBRs have an underdamped resonance mode at around 17 Hz, which becomes unstable under a certain operating condition. Another interesting finding was that certain IBRs increase the effective grid impedance seen by another IBR in proximity for a particular operating condition. Under this operating condition, the resulting subsynchronous oscillation mode is more pronounced due to a combination of control interactions among IBRs through the transmission network under study and a resonance mode inside the IBRs.

control interactions↗
DOE OSTI2024

Assessing Membership Inference Attacks under Distribution Shifts

Membership inference attacks (MIAs) exploit machine learning models to infer whether a data point was in the training set, posing significant privacy risks even with limited black-box access. These attacks rely on the attacker approximating the target model’s training distribution, yet the impact of distribution shifts between target and shadow models on MIA success remains underexplored. We systematically evaluate five types of distribution shifts —-cutout, jitter, Gaussian noise, label shift, and attribute shift —- at varying intensities. Our results reveal that these shifts affect MIA effectiveness in nuanced ways, with some reducing attack success while others exacerbate vulnerabilities, and the same shift can have opposite effects depending on the type of MIA. This highlights the complex interplay between distributional differences and attack performance, offering critical insights for improving model defenses against MIAs.

Shi, Yichuan [Massachusetts Institute of Technolog↗
DOE OSTI2026

Evaluating Protection System Performance for a Real-World Weak Grid Area With High Inverter-Based Resources: Preprint

This paper evaluates an existing protection scheme implemented in a real-world weak grid area with a high penetration of inverter-based resources (IBRs). The study aims to assess the reliability and adequacy of protection schemes originally designed for traditional synchronous machine systems and determine whether they can continue to operate reliably in systems with high levels of IBRs. Hardware relays are tested using a controller-hardware-in-the-loop setup. PSCAD electromagnetic transient simulation with an IBR original equipment manufacturer black-box model is used to perform fault studies and generate COMTRADE data, which are replayed by a real-time digital simulator (RTDS) to feed input to the hardware relays. Three scenarios are analyzed: normal operation, an N-1 contingency, and an IBR-only scenario. The evaluation results reveal the following: 1) the protection scheme remains reliable under normal conditions and N-1 contingencies and 2) in IBR-only scenarios, differential protection (87L) continues to operate reliably, whereas local protection elements, such as distance and directional elements, fail because of the lack of regulated negative sequence current contributed by IBRs. These findings provide utilities with valuable insights for improving their protection systems in high-IBRs.

24 POWER TRANSMISSION AND DISTRIBUTION↗