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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Exploring Electrode-Level State-of-Charge and State-of-Health Dynamics in Lithium-Ion Battery Cells: Modeling and Experimental Identification

A computationally efficient model serves as a critical prerequisite for battery performance analysis and advanced battery management algorithm design. Although battery models that capture cell-level behavior have been widely explored in existing literature, electrode-level battery models have received much lesser attention till to date. However, such electrode-level models can significantly increase battery performance and life by enabling electrode-level health-conscious control. Such electrode-level control can effectively expand usable energy and power limits of the battery cells by utilizing the knowledge of individual electrodes' charge and health. In this context, this paper presents a comprehensive battery model developed with a reference electrode insertion that captures (i) electrode-level charge/discharge dynamics, (ii) stoichiometric and temporal dependencies of electrode-level resistances, (iii) solid electrolyte interface (SEI) layer growth as key degradation phenomenon, and (iv) capacity fade and resistance rise in each electrode due to nominal battery aging. The proposed model is identified, and a preliminary validation is performed utilizing terminal voltage and negative electrode potential data collected from a pouch cell under one continuous cycling and accelerated aging conditions where the cell experienced 14% capacity loss.

aging↗
DOE OSTI2026

Flexible AI Models for Grid Resilience

The rapid growth in size and complexity of artificial intelligence (AI) and machine learning (ML) models has led to increased energy demands, posing a threat to the reliability of the existing power grid. This project addresses the challenge of highly intermittent and energy-intensive inference workloads by (1) developing fidelity-adaptive neural networks capable of dynamic response to grid conditions and (2) integrating these networks with power flow simulations to assess their impact on power grid reliability. We will explore both top-down and bottom-up approaches to create hierarchies of submodels that provide a controlled trade-off between power draw and prediction accuracy. The top-down method utilizes NN pruning to reduce a flagship model into progressively smaller, energy-efficient variants. The bottom-up approach employs geometrically principled weight setting strategies to construct depth-efficient models from the ground up. A real-time hardware-in-the-loop (HIL) platform will be developed to simulate a scaled AC power grid, integrating live AI workload power draw and enabling dynamic model switching in response to grid feedback. This work will provide a novel framework for evaluating the impact of flexible AI/ML workloads on grid performance and establish new methodologies for energy-aware computing in data centers. The outcomes will demonstrate that adaptive AI/ML can play a critical role in improving grid stability while advancing NREL's leadership in energy-efficient computing research.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Latent space dynamics identification for interface tracking with application to shock-induced pore collapse

Capturing sharp, evolving interfaces remains a central challenge in reduced-order modeling, especially when data is limited and the system exhibits localized nonlinearities or discontinuities. Here, we propose LaSDI-IT (Latent Space Dynamics Identification for Interface Tracking), a data-driven framework that combines low-dimensional latent dynamics learning with explicit interface-aware encoding to enable accurate and efficient modeling of physical systems involving moving material boundaries. At the core of LaSDI-IT is a revised autoencoder architecture that jointly reconstructs the physical field and an indicator function representing material regions or phases, allowing the model to track complex interface evolution without requiring detailed physical models or mesh adaptation. The latent dynamics are learned through linear regression in the encoded space and generalized across parameter regimes using Gaussian process interpolation with greedy sampling. We demonstrate LaSDI-IT on the problem of shock-induced pore collapse in high explosives, a process characterized by sharp temperature gradients and dynamically deforming pore geometries. The method achieves relative prediction errors below 9% across the parameter space, accurately recovers key quantities of interest such as pore area and hot spot formation, and matches the performance of dense training with only half the data. This latent dynamics prediction was 10 6 times faster than the conventional high-fidelity simulation, proving its utility for multi-query applications. These results highlight LaSDI-IT as a general, data-efficient framework for modeling discontinuity-rich systems in computational physics, with potential applications in multiphase flows, fracture mechanics, and phase change problems.

Gaussian process↗
DOE OSTI2026

FAD-Toolset (Floating Array Design Toolset) [SWR-26-056]

The Floating Array Design (FAD) Toolset is a collection of tools for modeling and designing arrays of floating offshore structures. It was originally designed for floating wind systems but has applicability for many offshore applications. A core part of the FAD Toolset is the floating array model, which serves as a high-level library for efficiently modeling a floating array, such as a floating wind array. It combines site condition information and a description of the floating array design, and contains functions for evaluating the array's behavior considering the site conditions. For example, it combines information about site soil conditions, mooring line loads, and an array's anchor characteristics to estimate the holding capacity of each anchor. The library works in conjunction with the tools RAFT, MoorPy, and FLORIS to model floating platforms, wind turbines, mooring systems, power cables, and array wakes respectively. Layered on top of the floating array model is a set of design tools that can be used for algorithmically adjusting or optimizing parts of the a floating array. Specific tools existing for mooring lines, shared mooring systems, dynamic power cables, static power cable routing, and overall array layout. These capabilities work with the design representation and evaluation functions in the floating array model, and they can be applied by users in various combinations to suit different purposes. In addition to standalone uses of the FAD Toolset, a coupling has been made with Ard, (https://github.com/NLRWindSystems/Ard) a sophisticated and flexible wind farm optimization tool. This coupling allows Ard to use certain mooring system capabilities from FAD to perform layout optimization of floating wind farms with Ard's more advanced layout optimization capabilities. The FAD Toolset works with the IEA Wind Task 49 Ontology (https://github.com/IEAWindTask49/Ontology), which provides a standardized format for describing floating wind farm sites and designs. See example use cases in our examples folder (https://github.com/NLRWindSystems/FAD-Toolset/blob/main/examples/README.md) For working with the library, it is important to understand the floating array model structure, which is described more here: https://github.com/NLRWindSystems/FAD-Toolset/blob/main/fad/README.md.

Sirkis, Leah [National Laboratory of the Rockies (↗
DOE OSTI2026

A Boundary Element Model for Assessing Large‐Scale Pressurization in Faulted Geological Storage Systems

Assessing large-scale pressurization at the regional scale—a possible outcome of large subsurface storage applications such as wastewater injection and geological carbon sequestration—presents significant computational challenges. These challenges are particularly pronounced when accounting for complex geologic structures with multiple reservoir and caprock layers, fault zones, and wells. This study introduces a computationally efficient model that integrates single-phase semi-analytical solutions with a boundary element (BE) approach. The model simulates pressure propagation in multilayered 3D systems, including vertical faults, caprock, basement, and confining units. We apply this new model to a representative scenario involving CO 2 injection near a partially sealing fault with verification against an independent two-phase flow model. Results demonstrate that our model accurately captures far-field pressure responses and that, outside the CO 2 plume zone, pressure predictions from single-phase and two-phase models are nearly identical. This supports the use of single-phase models like ours for efficient estimation of far-field pressure changes. Additionally, we demonstrate its effectiveness at a large scale, incorporating multiple wells and faults. With its ability to represent multiple wells, fault zones, and geological heterogeneity, our model is well suited for assessments of basin-scale pressurization. Its computational efficiency also makes it a promising tool for integration with optimization frameworks aimed at designing and managing injection strategies in faulted storage systems.

Cihan, A. [Lawrence Berkeley National Laboratory (↗
DOE OSTI2025

Combining geometric-optical and spectral invariants theories for modeling canopy fluorescence anisotropy

The spectral invariants theory ( p -theory) has received much attention in the field of quantitative remote sensing over the past few decades and has been adopted for modeling of canopy solar-induced chlorophyll fluorescence (SIF). However, the spectral invariant properties (SIP) in simple analytical formulae have not been applied for modeling canopy fluorescence anisotropy primarily because they are parameterized in terms of leaf total scattering, which precludes the differentiation between forward and backward leaf SIF emissions. In this study, we have developed the canopy-SIP SIF model by combining geometric-optical (GO) theory to account for asymmetric leaf SIF forward and backward emissions at the first-order scattering and by modeling multiple scattering based on the p-theory, thus avoiding the dependence on radiative transfer models. The applicability of the model simulations especially over 3D heterogeneous canopies was improved by incorporating canopy structure through multi-angular clumping index, and by modeling single scattering from the four components of the scene in view according to the GO approach. The results show good consistency with both the state-of-the-art SIF models and multi-angular field SIF observations over grass and chickpea canopies. Further, the coefficient of determination (R²) between the simulated SIF and field measurements was 0.75 (red) and 0.74 (far-red) for chickpea, and 0.65 (both red and far-red) for grass. The average relative error was approximately 3% for 1D homogeneous scenes when comparing the canopy-SIP SIF model simulations to the SCOPE model simulations, and around 4% for the 3D heterogeneous scene when comparing to the LESS model simulations. The results indicate that the proposed approach for separating asymmetric leaf SIF emissions is a robust way to keep a balance between satisfactory simulation accuracy and efficiency. Model simulations suggest that neglecting the leaf SIF asymmetry can lead to an underestimation of canopy red SIF by 6.3% to 42.6% for various leaf biochemical and canopy structural parameters. This study presents a simple but efficient analytical approach for canopy fluorescence modeling, with potential for large-scale canopy fluorescence simulations.

3D heterogeneous structure↗
DOE OSTI2025

Piezo-Antenna: An Electromagnetic-Ultrasonic Data Transfer System

Electronic systems contained within sealed metallic enclosures, such as nuclear waste containers where wire penetration is not an option, require a through-wall data transfer technology to communicate. One such technology utilizes piezoelectric ultrasonic transducers to communicate through the barrier using elastic waves. Currently demonstrated ultrasonic through-wall data communication techniques have relied on having a direct interface with the ultrasonic transducers on either side. Here, this work studies the coupling of an antenna to such an ultrasonic communication system. A computationally efficient model of a piezobarrier ultrasonic communication system and antenna using a simplified antenna model and a transfer matrix piezobarrier model is utilized to perform a representative parameter space search. The system efficiency and bandwidth trends are shown for the system parameters as well as operating frequency. The tradeoff between efficiency and bandwidth is also presented. A system configuration within the parameter space is fabricated and demonstrated to achieve a data rate of up to 100 kb/s.

Antenna↗
DOE OSTI2024

Physics-Informed Active Learning With Simultaneous Weak-Form Latent Space Dynamics Identification

The parametric greedy latent space dynamics identification (gLaSDI) framework has demonstrated promising potential for accurate and efficient modeling of high-dimensional nonlinear physical systems. However, it remains challenging to handle noisy data. Here, to enhance robustness against noise, we incorporate the weak-form estimation of nonlinear dynamics (WENDy) into gLaSDI. In the proposed weak-form gLaSDI (WgLaSDI) framework, an autoencoder and WENDy are trained simultaneously to discover intrinsic nonlinear latent-space dynamics of high-dimensional data. Compared with the standard sparse identification of nonlinear dynamics (SINDy) employed in gLaSDI, WENDy enables variance reduction and robust latent space discovery, therefore leading to more accurate and efficient reduced-order modeling. Furthermore, the greedy physics-informed active learning in WgLaSDI enables adaptive sampling of optimal training data on the fly for enhanced modeling accuracy. The effectiveness of the proposed framework is demonstrated by modeling various nonlinear dynamical problems, including viscous and inviscid Burgers' equations, time-dependent radial advection, and the Vlasov equation for plasma physics. With data that contains 5%–10% Gaussian white noise, WgLaSDI outperforms gLaSDI by orders of magnitude, achieving 1%–7% relative errors. Compared with the high-fidelity models, WgLaSDI achieves 121 to 1779x speed-up.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

HPC-Driven Modeling with ML-Based Surrogates for Magnon-Photon Dynamics in Hybrid Quantum System

Here, we introduce a hybrid computational framework that merges HPC-based numerical solvers with physics-informed ML surrogates for efficient modeling of magnon-photon interactions. By running short-duration, high-fidelity Maxwell-LLG simulations and feeding their results into an ML model, we substantially cut simulation time while achieving accurate predictions across larger spatiotemporal domains.

Accuracy↗
DOE OSTI2025

Materials Learning Algorithms (MALA): Scalable machine learning for electronic structure calculations in large-scale atomistic simulations

We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for large-scale atomistic simulations. Using local descriptors of the atomic environment, MALA models efficiently predict key electronic observables, including local density of states, electronic density, density of states, and total energy. The package integrates data sampling, model training and scalable inference into a unified library, while ensuring compatibility with standard DFT and molecular dynamics codes. We demonstrate MALA's capabilities with examples including boron clusters, aluminum across its solid-liquid phase boundary, and predicting the electronic structure of a stacking fault in a large beryllium slab. Scaling analyses reveal MALA's computational efficiency and identify bottlenecks for future optimization. With its ability to model electronic structures at scales far beyond standard DFT, MALA is well suited for modeling complex material systems, making it a versatile tool for advanced materials research.

Density functional theory↗
DOE OSTI2025

A Machine Learning Framework for Modeling Ensemble Properties of Atomically Disordered Materials

Atomic disorder can strongly influence material properties such as charge transport, optical response, and catalytic activity. However, efficiently modeling these disorder effects remains challenging for first-principles methods due to the cost of sampling large configurational spaces and computing complex physical quantities. Recent advances of machine learning techniques, particularly graph neural networks (GNNs), has enabled the efficient and accurate predictions of complex material properties, offering promising tools for studying disordered systems. In this work, we present a general machine-learning-assisted computational framework that integrates equivariant GNNs with Monte Carlo simulations to compute the thermodynamic and ensemble-averaged functional properties of disordered materials. Using the surface-termination-disordered MXene monolayer Ti 3 C 2 T 2–x as a representative system, we find that electrical conductivity exhibits an emergent peak near the order–disorder phase transition temperature due to the interplay between electron scattering and doping. In contrast, optical conductivity remains largely insensitive to local atomic disorder and reflects the global surface chemical composition. These results highlight the role of atomic disorder in affecting material properties and demonstrate the potential of our approach for statistically modeling disorder effects in a wide range of materials such as high-entropy alloys and spin liquids.

MXene↗
DOE OSTI2024

ML-based Dimension Reduction Strategies

Deep learning (DL)--based surrogate models have achieved success in various applications in carbon capture and storage (CCS). However, the model training on high-dimensional spaces is computationally expensive and impractical for large-scale and complex geological models, because the models usually contain hundreds of thousands to millions of grid cells, each with a set of parameters. Furthermore, the high cost of generating training data with sufficient variation is another limitation of model training on high-dimensional spaces, which may result in overfitting and reduce the model efficiency and prediction performance. We proposed the workflow incorporating dimension reduction methods and deep learning models, which aim to extract the latent variables of input parameters and output state variables, and then build the mapping function at the latent spaces. The proposed workflow can significantly reduce the computational complexity in solving both forward and inverse problems compared to models trained on high-dimensional spaces. Dimensionality reduction models showed great potential in workflows for fast reservoir simulation, history matching, prior model generation, visualization, and more, ultimately enhancing DL model performance in related SMART Work Packages.

Hosseini, Seyyed↗
DOE OSTI2025

Fully implicit crystal plasticity models representing orientations with modified Rodrigues parameters

Here, this work describes a crystal plasticity formulation combining several mathematical, numerical, and implementation choices to produce a highly efficient model. Specifically, the key choices in the implementation are (1) representing orientations with modified Rodrigues parameters, (2) implementing a fully coupled implicit time integration for the elastic stretch, the crystal orientations, and the model internal variables, (3) implementing the model in the NEML2 constitutive modeling framework, based on PyTorch, to vectorize the calculations and port the computation to GPUs and other hardware accelerators, and (4) an exact implementation of the consistent tangent matrix, even for arbitrary coupling to other field variables beyond the displacements, like temperature, neutron fluence, etc. The first two features of the model are, to our knowledge, novel. The paper considers each of these choices individually as well as the final model as a whole. This includes a full description of modified Rodrigues parameters, their advantages over other representations of orientations, the mathematical formulae and tools required to implement a model with modified Rodrigues parameters, and a detailed description of the geometry of the space of modified Rodrigues parameters (in an appendix). It also includes a description of a fully implicit time integration scheme for the orientations and the advantages in representing orientations with modified Rodrigues parameters in implementing such a model. The work then assess, via numerical examples, the advantages of fully coupled implicit time integration versus more common decoupled and explicit time integration schemes. These studies demonstrate the computational advantages of fully coupled integration versus other time integration algorithms, though the performance of the competing models depends on the complexity of the underlying single crystal model. The study concludes by demonstrating that the choice of time integration method affects the sharpness of the predicted texture, with explicit methods for integrating the orientations overestimating texture sharpness and implicit methods underestimating texture sharpness.

Crystal plasticity↗
DOE OSTI2024

Emerging Atomistic Modeling Methods for Heterogeneous Electrocatalysis

Heterogeneous electrocatalysis lies at the center of various technologies that could help enable a sustainable future. However, its complexity makes it challenging to accurately and efficiently model at an atomic level. Herein, we review emerging atomistic methods to simulate the electrocatalytic interface with special attention devoted to the components/effects that have been challenging to model, such as solvation, electrolyte ions, electrode potential, reaction kinetics, and pH. Additionally, we review relevant computational spectroscopy methods. Then, we showcase several examples of applying these methods to understand and design catalysts relevant to green hydrogen. We also offer experimental views on how to bridge the gap between theory and experiments. Finally, we provide some perspectives on opportunities to advance the field.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Neural architecture codesign for fast physics applications

We develop a pipeline to streamline neural architecture codesign for physics applications to reduce the need for ML expertise when designing models for novel tasks. Our method employs neural architecture search and network compression in a two-stage approach to discover hardware efficient models. This approach consists of a global search stage that explores a wide range of architectures while considering hardware constraints, followed by a local search stage that fine-tunes and compresses the most promising candidates. We exceed performance on various tasks and show further speedup through model compression techniques such as quantization-aware-training and neural network pruning. We synthesize the optimal models to high level synthesis code for FPGA deployment with the hls4ml library. Additionally, our hierarchical search space provides greater flexibility in optimization, which can easily extend to other tasks and domains. We demonstrate this with two case studies: Bragg peak finding in materials science and jet classification in high energy physics, achieving models with improved accuracy, smaller latencies, or reduced resource utilization relative to the baseline models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Exploring Flood Predictability in Taiwan through Coupled Atmospheric–Hydrological and High-Performance Hydrodynamic Models

Effective flood simulation capabilities can tremendously support early warning and disaster prevention. To examine the applicability of a fully physics-based and high-performance flood simulation and forecasting modeling framework for a flood-prone region in Taiwan, we conduct a numerical experiment that couples the Weather Research and Forecasting (WRF) Model, WRF-Hydrological modeling system (WRF-Hydro), and the Two-Dimensional Runoff Inundation Toolkit for Operational Needs (TRITON) to perform integrated rainfall, streamflow, and flood simulations. Furthermore, we first use the coupled WRF and WRF-Hydro (WWH) to predict rainfall and streamflow and then drive TRITON with the predicted streamflow hydrographs to simulate flood depth and inundation area. With the refined spatial resolution and parameterization, this framework can better predict rainfall with reasonable spatial patterns. Although WWH could overestimate the amount of rainfall in some areas, the uncertain rainfall–streamflow predictions produce reasonable flood maps able to pinpoint regions at risk of flooding. In terms of model efficiency, the graphics processing unit–based computation can yield a speed-up factor as high as ∼13 compared to the central processing unit–based computation, promoting the efficacy of the coupled modeling framework in practical real-time flood forecasting.

Coupled models↗
DOE OSTI2026

Machine Learning–Augmented Laser-Induced Breakdown Spectroscopy for Spectral Discrimination of Iron Oxalates

Enhanced characterization and phase identification of post-PUREX Pu Oxalates (PuOXA) are pivotal for nonproliferation and pre-detonation nuclear forensics. Despite significant advances in the characterization of PuO 2 samples, little is known about the impact of both the chemical structure and oxidation states of PuOXA (i.e., Pu(III) and Pu(IV)) have on optical emission signatures. Here, we demonstrate the analytical capabilities of laser-induced breakdown spectroscopy (LIBS) applied to Fe(II) and Fe(III) oxalate samples as surrogates for PuOXA, highlighting the discriminating features in the LIBS emission spectra arising from differences in the oxidation states within mixed FeOXA samples. We report the enhancement of spectral feature selection using Principal Component Analysis (PCA), which enables the analytical superiority of machine learning algorithms such as Linear Discriminant Analysis (LDA), Quadratic Discriminant Analysis (QDA), Partial Least Squares Regression (PLSR), Support Vector Regression (SVR), and Random Forest Regression (RFR) over conventional univariate techniques for phase discrimination and chemometric analysis. Cluster analysis revealed how both matrix effects and laser ablation influence cluster separability by introducing spectral artifacts that misdirect the maximization of variance. PCA-selected emission lines were used in the regression models, demonstrating that both univariate and multivariate linear regression models (i.e., PLSR and SVR) can achieve acceptable performance, with machine learning models outperforming conventional calibration regressions. Furthermore, the application of non-linearly activated PCA-selected emission lines illustrates how simplifying the data while retaining captured variance enables the use of less complex and more computationally efficient models. Furthermore, this is particularly evident in the underperformance of RFR, which suffers from increased computational costs and overfitting owing to its high complexity.

Oxalates↗
DOE OSTI2024

Manufactured solutions for an electromagnetic slot model

The accurate modeling of electromagnetic penetration is an important topic in computational electromagnetics. Electromagnetic penetration occurs through intentional or inadvertent openings in an otherwise closed electromagnetic scatterer, which prevent the contents from being fully shielded from external fields. To efficiently model electromagnetic penetration, aperture or slot models can be used with surface integral equations to solve Maxwell's equations. A necessary step towards establishing the credibility of these models is to assess the correctness of the implementation of the underlying numerical methods through code verification. Surface integral equations and slot models yield multiple interacting sources of numerical error and other challenges, which render traditional code-verification approaches ineffective. In this paper, we provide approaches to separately measure the numerical errors arising from these different error sources for the method-of-moments implementation of the electric-field integral equation with a slot model. Finally, we demonstrate the effectiveness of these approaches for a variety of cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗