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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

Divide and conquer: Learning chaotic dynamical systems with multistep penalty neural ordinary differential equations

Forecasting high-dimensional dynamical systems is a fundamental challenge in various fields, such as geosciences and engineering. Neural Ordinary Differential Equations (NODEs), which combine the power of neural networks and numerical solvers, have emerged as a promising algorithm for forecasting complex nonlinear dynamical systems. However, classical techniques used for NODE training are ineffective for learning chaotic dynamical systems. In this work, we propose a novel NODE-training approach that allows for robust learning of chaotic dynamical systems. Here, our method addresses the challenges of non-convexity and exploding gradients associated with underlying chaotic dynamics. Training data trajectories from such systems are split into multiple, non-overlapping time windows. In addition to the deviation from the training data, the optimization loss term further penalizes the discontinuities of the predicted trajectory between the time windows. The window size is selected based on the fastest Lyapunov time scale of the system. Multi-step penalty(MP) method is first demonstrated on Lorenz equation, to illustrate how it improves the loss landscape and thereby accelerates the optimization convergence. MP method can optimize chaotic systems in a manner similar to least-squares shadowing with significantly lower computational costs. Our proposed algorithm, denoted the Multistep Penalty NODE, is applied to chaotic systems such as the Kuramoto-Sivashinsky equation, the two-dimensional Kolmogorov flow, and ERA5 reanalysis data for the atmosphere. It is observed that MP-NODE provide viable performance for such chaotic systems, not only for short-term trajectory predictions but also for invariant statistics that are hallmarks of the chaotic nature of these dynamics.

Chaotic dynamical systems↗

A fully implicit, asymptotic-preserving, semi-Lagrangian algorithm for the time dependent anisotropic heat transport equation

In this paper, we extend the operator-split asymptotic-preserving, semi-Lagrangian algorithm for time dependent anisotropic heat transport equation proposed in Chacón et al. (2014) [18] to use a fully implicit time integration with backward differentiation formulas. The proposed implicit method can deal with arbitrary heat-transport anisotropy ratios $\mathcal{X}$∥ /$ \mathcal{X}$⟂ $\ggg$ 1 (with $\mathcal{X}$∥, $ \mathcal{X}$⟂ the parallel and perpendicular heat diffusivities, respectively) in complicated magnetic field topologies in an accurate and efficient manner. Further, the implicit algorithm is second-order accurate temporally and demonstrates an accurate treatment at boundary layers (e.g., island separatrices), which was not ensured by the operator-split implementation. The condition number of the resulting algebraic system is independent of the anisotropy ratio, and is inverted with preconditioned GMRES. We propose a simple preconditioner that renders the finite-dimensional linear operator compact, resulting in mesh-independent convergence rates for topologically simple magnetic fields, and convergence rates scaling as ~ (NΔt) 1/4 (with N the total mesh size and Δt the timestep) in topologically complex magnetic-field configurations. We demonstrate the accuracy and performance of the approach with test problems of varying complexity, including an analytically tractable boundary-layer problem in a straight magnetic field, and a topologically complex magnetic field featuring magnetic islands with extreme anisotropy ratios $\mathcal{X}$∥ /$ \mathcal{X}$⟂ = 10 10 ) .

97 MATHEMATICS AND COMPUTING↗

Explainable and Differentiable Reinforcement Learning for Multi-objective Optimization in Particle Accelerators

Operating particle accelerators involves optimizing multiple goals simultaneously, which can be challenging due to trade-offs among objectives. While evolutionary algorithms like the genetic algorithm (GA) have been used for various Multi-Objective Optimization (MOO) tasks, they are not inherently suited for complex control problems. This talk highlights two variations of Reinforcement Learning (RL) for concurrently optimizing heat load and trip rates at the Continuous Electron Beam Accelerator Facility (CEBAF). The problem involves strict constraints on individual states, actions, and overall energy requirements of the beam. First, this talk highlights how differentiability can be harnessed through a Deep Differentiable Reinforcement Learning (DDRL) approach to address MOO issues within particle accelerators. We examine the DDRL method alongside Model Free Reinforcement Learning (MFRL), GA, and Bayesian Optimization (BO). The performance of these methods is assessed by generating a Pareto-front for two objectives. Our findings indicate that DDRL excels in handling high-dimensional problems more effectively than MFRL, BO, and GA. Next, we will show integration of explainable physics-based constraints into RL algorithms to enhance trans- parency and trust in decision-making processes by enabling users to verify that agents adhere to established physical principles. This surrogate function can be modeled using neural networks or sparse dictionary mod- els. By examining the mathematical form of the learned constraint function, we are able to confirm the agent has learned to use the established physics of each environment provided but the surrogate model. In addi- tion, we find that the introduction of a mathematical functional dictionary based surrogate model enables our reinforcement learning algorithms to reliably converge for difficult high-dimensional accelerator controls environments.

Rajput, Kishansingh [Thomas Jefferson National Acc↗

Generative deep-learning reveals collective variables of Fermionic systems

Complex processes of fermionic systems ranging from protein folding to nuclear fission often follow a low-dimensional reaction path parametrized in terms of a few collective variables. In nuclear theory, variables related to the shape of the nuclear density in a mean-field picture are key to describing the large amplitude collective motion of the neutrons and protons. Exploring the adiabatic energy landscape spanned by these degrees of freedom reveals the possible reaction channels while simulating the dynamics in this reduced space yields their respective probabilities. Unfortunately, this theoretical framework breaks down whenever the systems encounters a quantum phase transition with respect to the collective variables. Here, in this study, we introduce a novel generative deep-learning algorithm designed to build reaction paths that ensure that the many-fermion wave function stays differentiable with respect to the collective variables. This approach is applicable to any fermionic system described by a coherent state. We use the case of potential energy curves in the 16 O nucleus within the Hartree-Fock theory to illustrate its main features.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Generalized master equation for particle transport in binary random media with renewal statistics

Particle transport in binary stochastic mixtures is classically modeled assuming Markovian or exponential mixing statistics but in many applications material memory invalidates the Markov assumption. For non-Markovian mixing characterized by alternating renewal processes, a transport-theoretic framework is presented that provides an exact description of transport in nonscattering random binary media with general non-exponential statistics. Our approach is to Markovianize the problem by augmenting the {material type, particle flux} state space with the age or distance from the last interface. A Chapman-Kolmogorov equation is formulated for the joint probability density of the material type, particle flux, and age, and subsequently reduced to a generalized Master equation (GME) in differential form. This constitutes the primary result of this work. A state-updating Monte Carlo algorithm consistent with the GME is developed and benchmarked against analytical solutions for multiple chord-length laws. For purely absorbing renewal statistical media, the GME reproduces analytical benchmarks for the equilibrium age distribution, interior mean/variance of material-conditioned fluxes, and boundary transmittance. Simulations further demonstrate that a Markov (exponential) approximation of non-exponential statistics can introduce large errors in transmittance and interior flux profiles. Lastly, the reintroduction of memory due to scattering is briefly addressed through heuristic considerations.

Fluctuations & noise↗

PDEHats

This is code used to train and evaluate neural partial differential equation solvers on an open source fluid flow data. We evaluate two standard deep learning algorithms for their ability to generalize, a desirable capability for trusthworthy and performant models.

Amarel, James↗

Estimating Ice Water Content for Winter Storms from Millimeter-Wavelength Radar Measurements Using a Synthesis of Polarimetric and Dual-Frequency Radar Observations

The potential of millimeter-wavelength radar-based ice water content (IWC) estimation is demonstrated using a Ka-band Scanning Polarimetric Radar (KASPR) for the U.S. northeast coast winter storms. Two IWC relations for Ka-band polarimetric radar measurements are proposed: one that uses a combination of the radar reflectivity Z and the estimated total number concentration of snow particles N t and the other based on the joint use of Z, specific differential phase K DP , and the degree of riming f rim . A key element of the algorithms is to obtain the “Rayleigh-equivalent” value of Z measured at the Ka band, i.e., the corresponding Z at a longer radar wavelength for which Rayleigh scattering takes place. This is achieved via polarimetric retrieval of the mean volume diameter D m and incorporating the relationship between the dual-wavelength ratio DWR S/Ka and D m . Those techniques allow for retrievals from single millimeter-wavelength radar measurements and do not necessarily require the dual-wavelength ratio (DWR) measurements, if the DWR–D m relation and Rayleigh assumption for Ka-band K DP are valid. Comparison between the quasivertical profile product obtained from KASPR and the columnar vertical profile product generated from the nearby WSR-88D S-band radar measurements demonstrates that the DWR S/Ka can be estimated from the two close radars without the need for collocated radar beams and synchronized antenna scanning and can be used for determining the Rayleigh-equivalent value of Z. As a result, the performance of the suggested techniques is evaluated for seven winter storms using surface disdrometer and snow accumulation measurements.

Cloud retrieval↗

jaxhps: An elliptic PDE solver built with machine learning in mind

Elliptic partial differential equations (PDEs) can model many physical phenomena, such as electrostatics, acoustics, wave propagation, and diffusion. In scientific machine learning settings, a high-throughput PDE solver may be required to generate a training dataset, run in the inner loop of an iterative algorithm, or interface directly with a deep neural network. To provide value to machine learning users, such a PDE solver must be compatible with standard automatic differentiation frameworks, scale efficiently when run on graphics processing units (GPUs), and maintain high accuracy for a large range of input parameters. We have designed the jaxhps package with these use-cases in mind by implementing a highly efficient and accurate solver for elliptic problems with native hardware acceleration and automatic differentiation support.

97 MATHEMATICS AND COMPUTING↗

RE-INTEGRATE EMT Simulation Tool: Input Data Processing Layer for Bulk Power System

This paper introduces an advanced input data processing layer for EMT simulations of large-scale bulk power systems. The paper proposes two versions of the RE-INTEGRATE EMT simulation tool, RE-INTEGRATE Gen-0 and RE-INTEGRATE Gen-1, which are developed to enhance simulation generalizability, scalability, and accuracy. The framework leverages a generic class design for components to incorporate linear equations, which are generated by discretizing the Differential-Algebraic Equations (DAEs) that represent the dynamics of the components. In addition, the framework employs a parsing algorithm that parses a power system’s raw and dyr files to generate a connectivity graph which is then traversed to form the overall system’s dynamics. The proposed input data processing layer is used to simulate the IEEE 39-bus test system. The obtained results demonstrate the framework’s capability to achieve simulation scalability and accuracy. Further, the results indicate that EMT simulations performed using the proposed automations can effectively handle complex grid configurations.

Mishra, Rahul [ORNL] (ORCID:0000000328205932)↗

Proximal Galerkin: A Structure-Preserving Finite Element Method for Pointwise Bound Constraints

The proximal Galerkin finite element method is a high-order, low iteration complexity, nonlinear numerical method that preserves the geometric and algebraic structure of pointwise bound constraints in infinite-dimensional function spaces. This paper introduces the proximal Galerkin method and applies it to solve free boundary problems, enforce discrete maximum principles, and develop a scalable, mesh-independent algorithm for optimal design with pointwise bound constraints. This paper also introduces the latent variable proximal point (LVPP) algorithm, from which the proximal Galerkin method derives. When analyzing the classical obstacle problem, we discover that the underlying variational inequality can be replaced by a sequence of second-order partial differential equations (PDEs) that are readily discretized and solved with, e.g., the proximal Galerkin method. Throughout this work, we arrive at several contributions that may be of independent interest. These include (1) a semilinear PDE we refer to as the entropic Poisson equation; (2) an algebraic/geometric connection between high-order positivity-preserving discretizations and certain infinite-dimensional Lie groups; and (3) a gradient-based, bound-preserving algorithm for two-field, density-based topology optimization. The complete proximal Galerkin methodology combines ideas from nonlinear programming, functional analysis, tropical algebra, and differential geometry and can potentially lead to new synergies among these areas as well as within variational and numerical analysis. Open-source implementations of our methods accompany this work to facilitate reproduction and broader adoption.

97 MATHEMATICS AND COMPUTING↗

Measurements of differential charged-current cross sections on argon for electron neutrinos with final-state protons in MicroBooNE

This work presents single-differential electron-neutrino charged-current cross sections on argon measured using the MicroBooNE detector at the Fermi National Accelerator Laboratory. The analysis uses data recorded when the Neutrinos at the Main Injector beam was operating in both neutrino and antineutrino modes, with exposures of $2 \times 10^{20}$ and $5 \times 10^{20}$ protons on target, respectively. A selection algorithm targeting electron-neutrino charged-current interactions with at least one proton, one electron, and no pions in the final topology is used to measure differential cross sections as a function of outgoing electron energy, total visible energy, and opening angle between the electron and the most energetic proton. The interaction rate as a function of proton multiplicity is also reported. The total cross section is measured as [4.1 $\pm$ 0.4 (stat.) $\pm$ 1.2 (syst.)]$ $$\times 10^{-39} \mathrm{cm}^{2}/ \mathrm{nucleon}$. The unfolded cross-section measurements are compared to predictions from neutrino event generators commonly employed in the field. Good agreement is seen across all variables within uncertainties.

Abratenko, P. [Tufts U. (main)]↗

Measurements of Lund subjet multiplicities in 13 TeV proton-proton collisions with the ATLAS detector

This Letter presents a differential cross-section measurement of Lund subjet multiplicities, suitable for testing current and future parton shower Monte Carlo algorithms. This measurement is made in dijet events in 140 fb -1 of $\sqrt{s}$ =13 TeV proton–proton collision data collected with the ATLAS detector at CERN's Large Hadron Collider. The data are unfolded to account for acceptance and detector-related effects, and are then compared with several Monte Carlo models and to recent resummed analytical calculations. The experimental precision achieved in the measurement allows tests of higher-order effects in QCD predictions. Most predictions fail to accurately describe the measured data, particularly at large values of jet transverse momentum accessible at the Large Hadron Collider, indicating the measurement's utility as an input to future parton shower developments and other studies probing fundamental properties of QCD and the production of hadronic final states up to the TeV-scale.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Extracting and Interpreting Electrochemical Impedance Spectra (EIS) from Physics-Based Models of Lithium-Ion Batteries

This paper implements a highly efficient algorithm to extract electrochemical impedance spectra (EIS) from physics-based battery models (e.g., a P2D model). The mathematical approach is different from how EIS is practiced experimentally. Experimentally, the voltage (current) is harmonically perturbed over a wide range of frequencies and the amplitude and phase shift of the corresponding current (voltage) is measured. The experimental approach can be implemented in simulation software, but is computationally expensive. The approach here is to determine locally linear state-space models from the full physical model. The four Jacobian matrices that are the basis of the state-space models can be derived by numerical differentiation of the physical model. The EIS is then extracted from the state-space model using computationally efficient matrix-manipulation techniques. The algorithm can evaluate the full EIS at an instant in time during a transient, independent of whether the battery is in a stationary state. The approach is also able to separate the full-cell impedance to evaluate partial EIS, such as for a battery anode alone. Although such partial EIS is difficult to measure experimentally, the partial EIS provides valuable insights in interpreting the full-cell EIS.

25 ENERGY STORAGE↗

Sparsified time-dependent Fourier neural operators for fusion simulations

This paper presents a sparsified Fourier neural operator for coupled time-dependent partial differential equations (ST-FNO) as an efficient machine learning surrogate for fluid and particle-based fusion codes such as NIMROD (Non-Ideal Magnetohydrodynamics with Rotation - Open Discussion) and GTC (Gyrokinetic Toroidal Code). ST-FNO leverages the structures in the governing equations and utilizes neural operators to represent Green's function-like numerical operators in the corresponding numerical solvers. Once trained, ST-FNO can rapidly and accurately predict dynamics in fusion devices compared with first-principle numerical algorithms. In general, ST-FNO represents an efficient and accurate machine learning surrogate for numerical simulators for multi-variable nonlinear time-dependent partial differential equations, with the proposed architectures and loss functions. The efficacy of ST-FNO has been demonstrated using quiescent H-mode simulation data from NIMROD and kink-mode simulation data from GTC. The ST-FNO H-mode results show orders of magnitude reduction in memory and central processing unit usage in comparison with the numerical solvers in NIMROD when computing fields over a selected poloidal plane. The ST-FNO kink-mode results achieve a factor of 2 reduction in the number of parameters compared to baseline FNO models without accuracy loss.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Quantitative phase retrieval and characterization of magnetic nanostructures via Lorentz (scanning) transmission electron microscopy

Magnetic materials phase reconstruction using Lorentz transmission electron microscopy (LTEM) measurements have traditionally been achieved using longstanding methods such as off-axis holography (OAH) fast-Fourier transform technique and the transport-of-intensity equation (TIE). The increase in access to processing power alongside the development of advanced algorithms have allowed for phase retrieval of nanoscale magnetic materials with greater efficacy and resolution. Specifically, reverse-mode automatic differentiation (RMAD) and the extended electron ptychography iterative engine (ePIE) are two recent developments of phase retrieval that can be applied to analyzing micro-to-nano- scale magnetic materials. This work evaluates phase retrieval using TIE, RMAD, and ePIE in simulations of Permalloy (Ni 80 Fe 20 ) nanoscale islands, or nanomagnets. Extending beyond simulations, we demonstrate total phase retrieval and image reconstructions of a NiFe nanowire using OAH and RMAD in LTEM and ePIE in Lorentz-mode-4D scanning transmission electron microscopy experiments and determine the saturation magnetization through corroborations with micromagnetic modeling. Finally, we demonstrate the efficacy of these methods in retrieving the total phase and highlight its use in characterizing and analyzing the proximity effect of the magnetic nanostructures.

Lorentz transmission electron microscopy↗

Quantum Computing Strategy 2026

Quantum computing (QC) is a rapidly maturing technology with the potential for revolutionary impacts on stockpile stewardship science and national security. Recent developments in fault-tolerant architectures have compressed vendor roadmaps, and predictions of a production-ready quantum computer by the mid-2030s are becoming increasingly credible. This strategy provides a roadmap for integrating QC into the Advanced Simulation and Computing (ASC) program by investing in four strategic focus areas: 1. Develop Capabilities in Mission-Relevant Quantum Applications: ASC will prioritize developing quantum-ready applications in mission areas that have shown significant promise for quantum advantage, including simulations of materials in extreme environments, nuclear dynamics, solving linear and nonlinear partial differential equations, and uncertainty quantification. These applications directly support stockpile stewardship science and modernization objectives. 2. Conduct R&D in Algorithms, Software, and Hardware: Sustained research into quantum algorithms, robust software tools, and quantum hardware is essential. ASC will develop efficient quantum algorithms; invest in quantum compilers, debuggers, and performance tools; and explore specialized quantum hardware tailored to NNSA’s unique requirements. 3. Engage with Vendors and Partners: Early and active collaboration with commercial quantum hardware vendors and academic partners is critical. Through testbeds, co-design agreements, and quantum demonstration facilities, ASC will influence hardware design, gain early access to emerging technologies, and ensure that quantum platforms evolve to meet mission needs. 4. Build Knowledge, Experience, and Workforce: Expanding and upskilling the quantum-trained workforce is essential to long-term success. This includes hiring, internal training, university outreach, and postdoctoral support to ensure ASC maintains the expertise required to operate, program, and integrate quantum systems as they become available. While quantum computing will never replace classical computing, it has the potential to solve certain problems with speed and accuracy that would be unachievable using any conceivable classical high-performance computing (HPC) system. By investing strategically in QC, ASC will help propel the emergent QC industry, maintain U.S. technological leadership, ensure mission readiness, and position itself to rapidly adopt quantum technologies as they mature.

97 MATHEMATICS AND COMPUTING↗

Mahakala: A Python-based Modular Ray-tracing and Radiative Transfer Algorithm for Curved Spacetimes

We introduce Mahakala, a Python-based, modular, radiative ray-tracing code for curved spacetimes. We employ Google's JAX framework for accelerated automatic differentiation, which can efficiently compute Christoffel symbols directly from the metric, allowing the user to easily and quickly simulate photon trajectories through non-Kerr spacetimes. JAX also enables Mahakala to run in parallel on both CPUs and GPUs. Mahakala natively uses the Cartesian Kerr–Schild coordinate system, which avoids numerical issues caused by the pole in spherical coordinate systems. We demonstrate Mahakala's capabilities by simulating 1.3 mm wavelength images (the wavelength of Event Horizon Telescope observations) of general relativistic magnetohydrodynamic simulations of low-accretion rate supermassive black holes. The modular nature of Mahakala allows us to quantitatively explore how different regions of the flow influence different image features. We show that most of the emission seen in 1.3 mm images originates close to the black hole and peaks near the photon orbit. We also quantify the relative contribution of the disk, forward jet, and counterjet to 1.3 mm images.

79 ASTRONOMY AND ASTROPHYSICS↗

Gearbox bearing crack growth prognostics and uncertainty quantification with physics-informed machine learning

This paper introduces the extreme theory of functional connections (X-TFC), a physics-informed machine learning algorithm, and tailors it to estimate the remaining useful life (RUL) of wind turbine gearbox bearings experiencing fatigue crack growth. Unlike purely data-driven methods, X-TFC embeds a physics model, based on Head's theory in this work, into its training objective. The core of X-TFC is a random-projection single-layer neural network trained via an extreme learning machine, which requires only limited damage progression data and solves for output weights with a least-squares optimization algorithm. A composite loss function balances the network's fit to observed degradation data against the residuals of the governing crack growth differential equation, ensuring the learned damage trajectory remains physically plausible. When applied to a vibration-based health-index (HI) dataset measured during the growth of a crack on the inner ring of a high-speed bearing in a wind turbine gearbox (Bechhoefer and Dubé, 2020), X-TFC achieves near-zero prediction bias. Even when trained on only the first 10 %–20 % of the damage progression data, with sufficient physics weighting its predictions remain monotonic and smooth, delivering high prognosability and trendability. To quantify the epistemic uncertainty, we employ a Monte Carlo ensemble of independently initialized X-TFC models trained on noise-perturbed data, which yields confidence intervals around each RUL estimate and captures both model-parameter and epistemic uncertainty. In addition to a vibration-based HI, we demonstrate that the proposed framework can be directly applied to a supervisory control and data acquisition (SCADA) data-based HI (Eftekhari Milani et al., 2026) measured during similar wind turbine gearbox bearing crack faults, preserving its accuracy and interpretability. This extension shows the versatility of our approach, which is applicable to bearings of multiple gearbox manufacturers, models, and ratings using only SCADA data. By integrating domain knowledge with machine learning, X-TFC offers a rapid, reliable tool for crack prognostics. Its adaptability to other bearing failure modes, such as pitch bearing ring cracks, positions X-TFC as a powerful enabler of data-driven, physics-informed asset management in the wind energy sector and beyond.

17 WIND ENERGY↗