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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 55 records · Page 3

On the effectiveness of neural operators at zero-shot weather downscaling

Machine-learning (ML) methods have shown great potential for weather downscaling. These data-driven approaches provide a more efficient alternative for producing high-resolution weather datasets and forecasts compared to physics-based numerical simulations. Neural operators, which learn solution operators for a family of partial differential equations, have shown great success in scientific ML applications involving physics-driven datasets. Neural operators are grid-resolution-invariant and are often evaluated on higher grid resolutions than they are trained on, i.e., zero-shot super-resolution. Given their promising zero-shot super-resolution performance on dynamical systems emulation, we present a critical investigation of their zero-shot weather downscaling capabilities, which is when models are tasked with producing high-resolution outputs using higher upsampling factors than are seen during training. To this end, we create two realistic downscaling experiments with challenging upsampling factors (e.g., 8x and 15x) across data from different simulations: the European Centre for Medium-Range Weather Forecasts Reanalysis version 5 (ERA5) and the Wind Integration National Dataset Toolkit. While neural operator-based downscaling models perform better than interpolation and a simple convolutional baseline, we show the surprising performance of an approach that combines a powerful transformer-based model with parameter-free interpolation at zero-shot weather downscaling. We find that this Swin-Transformer-based approach mostly outperforms models with neural operator layers in terms of average error metrics, whereas an Enhanced Super-Resolution Generative Adversarial Network-based approach is better than most models in terms of capturing the physics of the ground truth data. We suggest their use in future work as strong baselines.

17 WIND ENERGY↗

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↗

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↗

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↗

TANTE: Time-adaptive operator learning via neural Taylor expansion

Operator learning for time-dependent partial differential equations (PDEs) has seen rapid progress in recent years, enabling efficient approximation of complex spatiotemporal dynamics. However, most existing methods rely on fixed time step sizes during rollout, which limits their ability to adapt to varying temporal complexity and often leads to error accumulation. In this work, we propose the Time-Adaptive Transformer with Neural Taylor Expansion (TANTE), a novel operator-learning framework that produces continuous-time predictions with adaptive step sizes. TANTE predicts future states by performing a Taylor expansion at the current state, where neural networks learn both the higher-order temporal derivatives and the local radius of convergence. This allows the model to dynamically adjust its rollout based on the local behavior of the solution, thereby reducing cumulative error and improving computational efficiency. We demonstrate the effectiveness of TANTE across a wide range of PDE benchmarks, achieving superior accuracy and adaptability compared to fixed-step baselines, delivering accuracy gains of 60-80 % and speed-ups of 30-40 % at inference time.

97 MATHEMATICS AND COMPUTING↗

Spectral scheme for atomic structure calculations in density functional theory

In this study, we present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial interpolation on a Chebyshev grid, with derivative operators approximated using the Chebyshev differentiation matrix, and integrations using Clenshaw-Curtis quadrature. We demonstrate the accuracy and efficiency of the scheme through spin-polarized and unpolarized calculations for representative atoms, while considering local, semilocal, and hybrid exchange-correlation functionals. In particular, we find that $\mathcal{O}$(200) grid points are sufficient to achieve an accuracy of 1 microhartree in the eigenvalues for optimized norm conserving Vanderbilt pseudopotentials spanning the periodic table from atomic number Ζ = 1 to 83.

74 ATOMIC AND MOLECULAR PHYSICS↗

Fully quantum algorithm for mesoscale fluid simulations with application to partial differential equations

Fluid flow simulations marshal our most powerful computational resources. In many cases, even this is not enough. Quantum computers provide an opportunity to speed up traditional algorithms for flow simulations. We show that lattice-based mesoscale numerical methods can be executed as efficient quantum algorithms due to their statistical features. This approach revises a quantum algorithm for lattice gas automata to reduce classical computations and state preparation at every time step. For this, the algorithm approximates the qubit relative phases and subtracts them at the end of each time step. Phases are evaluated using the iterative phase estimation algorithm and subtracted using single-qubit rotation phase gates. Further, this method optimizes the quantum resource required and makes it more appropriate for near-term quantum hardware. We also demonstrate how the checkerboard deficiency that the D1Q2 scheme presents can be resolved using the D1Q3 scheme. The algorithm is validated by simulating two canonical partial differential equations: the diffusion and Burgers' equations on different quantum simulators. We find good agreement between quantum simulations and classical solutions for the presented algorithm.

97 MATHEMATICS AND COMPUTING↗

Analysis of Electricity Price Differentials for the Utah Office of Energy Development

Operation Gigawatt is a vision for Utah to meet its growing energy needs with a focus on doubling energy generation. One of the greatest challenges to meet this goal will be the transmission and distribution system. Utah seeks analysis to inform discussions on new generation, the likely network congestion based on new power flows, and modeling of the state's energy infrastructure. To support this need, LBNL developed a baseline understanding of recent historical congestion in the existing transmission system based on electricity market prices. The resulting products visualize and provide metrics on congestion within Utah and between Utah and its neighbors during 2015-2023.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Investigating Fast Scanning Calorimetry and Differential Scanning Calorimetry as Screening Tools for Thermoset Polymer Material Compatibility with Laser-Based Powder Bed Fusion

As additive manufacturing (AM) technology has developed and progressed, a constant topic of research in the area is expanding the library of materials to be used with these techniques. Among AM methods that utilize polymers, laser-based powder bed fusion (PBF-LB) has preferentially used thermoplastic polymers as its starting materials, but the deposition and material joining method employed in PBF-LB may also be compatible with powdered thermoset polymer precursors as feedstocks. To assess the compatibility of candidate thermosetting polymers and PBF-LB, characterization techniques and protocols that link fundamental material behavior to material behavior in the processing environment are needed. Therefore, the objectives of this work are to compare the curing behavior measured with two different calorimetry techniques that can operate in different heating rate regimes, differential scanning calorimetry (DSC) and fast scanning calorimetry (FSC), and to assess the capabilities of these techniques to act as materials screening tools for PBF-LB. A commercial polyester powder coating is used as a model material to evaluate the potential of obtaining complimentary information for material screening through a combination of calorimetry methods, and its non-isothermal curing behavior is measured at heating rates between 5 °C/min and 7500 °C/min. Curing exotherms are observed with both calorimetry techniques, and comparing the enthalpy associated with curing shows that incomplete curing occurs at higher heating rates, with relative conversion values of approximately 30%. The curing data are fit with two isoconversional models, Friedman and Starink, which show a reduced activation energy at higher heating rates as well, signifying a lower barrier to curing at the conditions used in the FSC experiments. Overall, the results of this work indicate that using these two calorimetry techniques as tiered screening tools can provide valuable information about how curing may proceed in PBF-LB and inform materials selection and design activities for additive manufacturing.

36 MATERIALS SCIENCE↗

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↗

Bounding irrelevant operators in the 3d Gross-Neveu-Yukawa CFTs

We perform a numerical bootstrap study of scalar operators in the critical 3d Gross-Neveu-Yukawa models, a family of conformal field theories containing N Majorana fermions in the fundamental representation of an O(N) global symmetry. We compute rigorous bounds on the scaling dimensions of the next-to-lowest parity-even and parity-odd singlet scalars at N = 2, 4, and 8. All of these dimensions have lower bounds greater than 3, implying that there are only two relevant singlet scalars and placing constraints on the RG flow structure of these theories.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Linearised Fokker–Planck collision model for gyrokinetic simulations

We introduce a gyrokinetic, linearised Fokker–Planck collision model that satisfies conservation laws and is accurate at arbitrary collisionalities. The differential test-particle component of the operator is exact; the integral field-particle component is approximated using a spherical harmonic and a modified Laguerre polynomial expansion developed by Hirshman and Sigmar (1976 Phys. Fluids 19 1532). The numerical methods of the implementation in the δf-gyrokinetic code stella (Barnes et al 2019 J. Comput. Phys. 391 365–80) are discussed, and conservation properties of the operator are demonstrated. The collision model is then benchmarked against the collision model of the gyrokinetic solver GS2 in the limiting cases of a reduced test-particle collision operator and energy- and momentum-conserving operator. The accuracy of the full collision model is investigated by solving the parallel Spitzer-Härm problem for the transport coefficients. It is shown that retaining collisional energy flux and higher-order terms in the field-particle operator reduces errors in the transport coefficients from 10%–25% for a simple momentum- and energy-conserving model to under 1%.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Dual-frequency (Ka-band and G-band) radar estimates of liquid water content profiles in shallow clouds

The profile of the liquid water content (LWC) in clouds provides fundamental information for understanding the internal structure of clouds, their radiative effects, propensity to precipitate, and degree of entrainment and mixing with the surrounding environment. In principle, differential absorption techniques based on coincident dual-frequency radar reflectivity observations have the potential to provide the LWC profile. Previous differential frequency radar reflectivity (DFR) efforts were challenged by the fact that the measurable differential attenuation for small quantities of LWC is usually comparable to the system measurement error. This typically renders the retrieval impractical, as the uncertainty can become many times greater than the retrieved value itself. Theoretically, this drawback can be mitigated following two interconnected approaches: (1) increasing the frequency separation between the dual-frequency radar system to measure greater differential attenuation and (2) increasing the radar operating frequency to reduce the instrument measurement random error. Our recently developed 239 GHz radar was deployed during the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE) along with a variety of collocated remote sensing and in situ instruments. We have combined Ka-band (35 GHz) and G-band (239 GHz) observations to retrieve the LWC from more than 100 vertical profiles of shallow clouds with typical amounts of LWC smaller than 1 g m -3 . We theoretically and experimentally demonstrate that the Ka-band and G-band pair of frequencies offers at least a 65 % relative improvement in the LWC retrieval sensitivity compared to previous works reported in the literature using lower-frequency radars. This new technique provides a missing capability to determine the LWC in the challenging low liquid water path (LWP) range (< 200 g m -2 ) and suggests a way forward to characterize microphysical and dynamical processes more precisely in shallow clouds.

54 ENVIRONMENTAL SCIENCES↗

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↗

General signals for charged lepton flavor violating decays

We explore the most general phenomenology of charged lepton flavor violating (CLFV) decays of muon and tau leptons to the three body final states ($\bar{e}ee, \bar{μ}μμ, \bar{e}μμ, \bar{μ}μe, \bar{μ}ee, \bar{e}eμ$). By constructing a complete basis of operators at each dimension, we derive the most general amplitudes for these decay processes. By considering constraints from unitarity and Large Electron-Positron Collider (LEP), we show that operators of mass dimension 6 and 7 are the most likely to be observed in next generation experiments. Focusing on these dimensions, we compute the results of unpolarized (spin-averaged) decays parametrized in terms of the invariant masses of the daughter particles. We also compute the differential decay rates for polarized decays, in anticipation of the experimental search Mu3e, which expects to have a muon beam with ∼ 90% polarization, and the chiral Belle proposal, which aims to have a 70% polarized electron beam. To determine the extent to which the operators may be distinguished experimentally, we plot the differential distributions for each operator, showing that they leave only a few possible degenerate explanations. Through a statistical analysis, we estimate the number of events needed to break the degeneracies using the angular information. These results are adapted to treat ℓ → ℓ′⁢$v\bar{v}$, where the angular distribution of the outgoing charged lepton has enhanced distinguishing power. With many Standard Model extensions predicting these CLFV decays, these results will better enable upcoming searches to identify and/or constrain physics beyond the Standard Model.

phenomenology↗

Multiphysics Time-Integration for Turbulent Combustion at the Exascale

Turbulent reacting flow systems are often modeled with coupled time-dependent partial differential equations (PDEs). Solving such equations can easily tax the world's largest supercomputers. One pragmatic strategy for attacking such problems is to split the PDEs into components that can more easily be solved in isolation. This generic operator-splitting strategy leads to a set of ordinary differential equations (ODEs) that need to be solved as part of an "outer-loop" time-stepping approach. In many combustion applications, the ODEs to be solved can be very stiff, exhibiting timescales that span many orders of magnitude. The SUNDIALS library provides a plethora of robust time integration algorithms for solving these ODEs on exascale-capable computing hardware, yet for many complex applications (such multicomponent fuels or emissions predictions), the chemical models remain too complex to solve using reasonable resources. The Quasi-Steady State Approximation (QSSA) can be an effective tool for reducing the size and stiffness of the simulations. In this talk, I will discuss the use of the SUDIALS library of ODE solvers together with automatic code generation tools to solve complex turbulent reacting flow problems using QSSA models.

chemistry↗

Reducing Operator Complexity of Galerkin Coarse-grid Operators with Machine Learning

Here, we propose a data-driven and machine-learning-based approach to compute non-Galerkin coarse-grid operators in multigrid (MG) methods, addressing the well-known issue of increasing operator complexity. Guided by the MG theory on spectrally equivalent coarse-grid operators, we have developed novel machine learning algorithms that utilize neural networks combined with smooth test vectors from multigrid eigenvalue problems. The proposed method demonstrates promise in reducing the complexity of coarse-grid operators while maintaining overall MG convergence for solving parametric partial differential equation problems. Numerical experiments on anisotropic rotated Laplacian and linear elasticity problems are provided to showcase the performance and comparison with existing methods for computing non-Galerkin coarse-grid operators.

97 MATHEMATICS AND COMPUTING↗

A tensor train-based isogeometric solver for large-scale 3D poisson problems

We introduce a three-dimensional (3D), fully tensor train (TT) assembled isogeometric analysis (IGA) framework, TT-IGA, for solving partial differential equations (PDEs). Our method reformulates IGA discrete operators into TT format, enabling efficient compression and computation. Geometry evaluations use the original NURBS description at sampling points and TT approximation is applied to geometry-derived coefficient fields and discrete operators. We demonstrate the effectiveness of the proposed TT-IGA framework on the three-dimensional Poisson equation, achieving substantial reductions in memory and computational cost without compromising solution quality.

97 MATHEMATICS AND COMPUTING↗