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DOE OSTI2026

ML-Based Pebble Power Reconstruction for Pebble Bed Reactor Analysis

Pebble power reconstruction has been explored to complement the conventional homogenized modeling approach in pebble bed reactor (PBR) analysis, as detailed heterogeneous geometry calculations are computationally expensive. The random distribution of pebble fuels within the core challenges the application of conventional pin power reconstruction methods. To address this, we introduce a machine learning approach based on the transformer model, composed of encoder and decoder layers, to estimate the flux and power form functions for reconstructing individual pebble neutron fluxes and powers. The homogeneous neutron flux distribution within each spectral zone (SZ) is obtained from finite element solutions of global diffusion or transport calculations. Verification tests demonstrate that the trained transformer model accurately predicts power form functions over a range of conditions, including variations in pebble enrichment, location, type, SZ size, and burnup. In particular, verification using a three-dimensional PBR benchmark with burned pebbles shows good agreement in heterogeneous pebble power distributions between Griffin and Serpent. These results highlight the potential of applying conventional pin power reconstruction approaches to PBR cores with randomly distributed pebbles.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Heteroatom anchoring to enhance electrochemical reversibility for high-voltage P2-type oxide cathodes of sodium-ion batteries

P2-type cathode has received extensive attention due to its faster Na+ diffusion and a high theoretical capacity in sodium-ion batteries (SIBs). However, undesirable phase transformations have induced dramatic capacity decay of SIBs during the cycling process. In this study, heteroatom anchoring through Cu/Mg dual doping is introduced into P2-type Na 0.67 Ni 0.33 Mn 0.67 O 2 cathode to enhance high-voltage electrochemical reversibility and modulate interfacial Na + kinetics. Further, the as-prepared Na 0.67 Ni 0.23 Mg 0.05 Cu 0.05 Mn 0.67 O 2 exhibits an outstanding capacity retention (83.4% after 2000 cycles at 10C) and rate performance (73 mAh g -1 at 10C, accounting for 58.7% of that at 0.1 C) over the voltage range of 2.5–4.4 V. Intensive explorations further manifest that the modified mechanism of dual-ion doping strategy is attributed to the synergistic coupling effect of a substantial change in Na occupancy distribution and an increase in oxygen vacancy buffer. Thus, the optimized cathode expedites Na + diffusion and reduces detrimental phase transformation, which favors high-rate performance and long-term cycling stability. This study develops a route to rationally design high-voltage cathode materials for SIBs.

25 ENERGY STORAGE↗

NASA NTRS1976

Lossy radial diffusion of relativistic Jovian electrons

The radial diffusion equation with synchrotron losses is solved by the Laplace-transform method for near equatorially mirroring relativistic electrons. The evolution of a power-law distribution function is found, and the characteristics of synchrotron burnoff are stated in terms of explicit parameters for an arbitrary diffusion coefficient of a specific form. The peaking of the 10.4-cm volume emissivity from Jupiter at an L shell of about 1.8 provides an estimate of the diffusion coefficient in the radiation belts; one value is suggested as the appropriate modification, for an equatorial field strength of 4.2 G, of the Birmingham et al. (1974) result. Nonsynchrotron losses are included phenomenologically; from the phase-space densities reported by McIlwain and Fillius (1975), the particle lifetime is estimated. Asymptotic forms for the distribution in the strong synchrotron loss regime are provided.

Barbosa, D. D.↗

NASA NTRS1975

Anisotropy measurements of nearly 50 KeV solar protons

The Energetic Particles Experiment on IMP-7 measures the angular distribution of 50-200 keV solar protons in 16 sectors. The velocity of 50 keV protons may be less than 5 times that of the solar wind. A generalized nonlinear Compton-Getting point transformation into the co-moving frame that contains no assumptions as to the angular distribution of either the spectrum or intensity is presented. Nearly 50 keV proton data in the spacecraft frame exhibit an anisotropy ratio that is large (not less than 5) and radial throughout the October 29, 1972 event lasting more than 9 days at this energy. This anisotropy argues against impulsive injection and diffusive decay in the inner solar system. Application of the transformation to the data reveals a long lasting residual anisotropy in the co-moving frame with protons streaming from the sun. Differences between the co-moving frame and solar wind frame velocities suggest residual electric fields upstream from the bow shock.

Gold, R. E.↗

DOE OSTI2026

Deep learning for time series forecasting: a survey of recent advances

Time series forecasting plays a critical role in numerous real-world applications, such as finance, healthcare, transportation, and scientific computing. In recent years, deep learning has become a powerful tool for modeling complex temporal patterns and improving forecasting accuracy. This survey provides an overview of recent deep learning approaches for time series forecasting, involving various architectures including RNNs, CNNs, GNNs, transformers, large language models, MLP-based models, and diffusion models. We first identify key challenges in the field, such as temporal dependency, efficiency, and cross-variable dependency, which drive the development of forecasting techniques. Then, the general advantages and limitations of each architecture are discussed to contextualize their adaptation in time series forecasting. Furthermore, we highlight promising design trends like multi-scale modeling, decomposition, and frequency-domain techniques, which are shaping the future of the field. This paper serves as a compact reference for researchers and practitioners seeking to understand the current landscape and future trajectory of deep learning in time series forecasting.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Chemical preintercalation of magnesium ions into ⍺-MoO 3 structure for improved electrochemical stability in Li-ion cells

Chemical preintercalation of layered materials, used as electrodes in intercalation-based energy storage devices, represents a promising strategy to enhance electrochemical stability and extend cycle life. However, standardized synthesis approaches for the chemical preintercalation of diverse ions into various layered materials are lacking, necessitating the development of specific synthesis routes for each ion and layered phase combination. In this study, we present the first successful demonstration of Mg 2+ ion chemical preintercalation into the interlayer region of α-MoO 3 , revealing its stabilizing effect during cycling in non-aqueous Li-ion cells. Using ethanol during hydrothermal treatment facilitated molybdenum reduction, which was critical for Mg 2+ ion preintercalation. Interestingly, we found that Mg preintercalation was accompanied by the incorporation of water. Mg-preintercalated α-MoO 3 exhibited enhanced charge storage capacity, electrochemical stability, and power capability compared to pristine α-MoO 3 electrodes. This improved performance is attributed to the structural stabilization provided by Mg 2+ pillars, which prevent undesirable phase transformations during repeated Li intercalation/deintercalation, and increased Li + ion diffusion due to the shielding of electrostatic interactions between electrochemically cycled ions and the α-MoO 3 lattice, enabled by structural water. In conclusion, our study offers new insights into developing chemical preintercalation synthesis approaches that can be broadly applied to a wide range of pillaring ions and layered material hosts.

25 ENERGY STORAGE↗

NASA NTRS1984

Kinetics of thermal donor generation in silicon

The generation kinetics of thermal donors at 450 C in Czochralski-grown silicon was found to be altered by high-temperature preannealing (e.g., 1100 C for 30 min). Thus, when compared with as-grown Si, high-temperature preannealed material exhibits a smaller concentration of generated thermal donors and a faster thermal donor saturation. A unified mechanism of nucleation and oxygen diffusion-controlled growth (based on solid-state plate transformation theory) is proposed to account for generation kinetics of thermal donors at 450 C, in as-grown and high-temperature preannealed Czochralski silicon crystals. This mechanism is consistent with the main features of the models which have been proposed to explain the formation of oxygen thermal donors in silicon.

Mao, B.-Y.↗

DOE OSTI2026

Computational simulation of asymmetric phase transformation in cracked Li₇La₃Zr₂O₁₂: Variant selection and chemo-mechanical implications

Coupling between microcracks and phase transformation in ion-conducting ceramics can jointly affect mechanical responses and ion transport. In this work we investigate the cubic-to-tetragonal phase transformation in Li₇La₃Zr₂O₁₂ in the presence of a microcrack under hydrostatic loading and quantify its implications for crack-tip stress concentration and Li-ion transport using phase-field and molecular dynamics simulations. The phase transformation exhibits a strong asymmetry between hydrostatic tension and compression. Under tension, the crack edge nucleates one tetragonal variant that amplifies the crack-tip stress intensity and promotes crack opening. Under compression, the crack tip nucleates a different tetragonal variant that enhances the stress-induced crack-closure tendency. Effective Li diffusivity analysis shows faster transport degradation under compression due to accelerated transformation kinetics, exposing a trade-off between mechanical stability and ionic conductivity. These results highlight the intertwined nature of cracking, phase transformation, and ionic transport in ion-conducting oxides and provide mechanistic insights into chemo-mechanical degradation of solid electrolytes.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Acid-base bifunctional porous liquids

Basic solutions are essential for gas-involved catalytic transformations, yet their ultralow free volume limits gas solubility and diffusivity. Engineering permanent porosity in such reactive liquids has remained a longstanding challenge. Here, we introduce a surface-sacrifice strategy that incorporates Brønsted-acidic zeolite nanocrystals into strong organic bases to create permanently porous reactive liquids. Stereochemically controlled acid–base neutralization at the external zeolite surface forms a thin ionic solvation shell that stabilizes the dispersion while fully preserving the internal microporosity and crystallinity of the zeolite framework. The resulting basic media exhibit persistent microporosity, confirmed by inert-gas sorption, 129Xe nuclear magnetic resonance, neutron scattering, and theoretical simulations. These porous liquids show significantly enhanced catalytic performance in CO2 conversion and hydrogenation reactions. The coexisting acidic and basic sites further enable antagonistic cascade catalysis within a single liquid phase. This surface-sacrifice approach provides a general route to introduce permanent porosity into reactive media, enabling boosted gas transformations.

Qiu, Liqi [University of Tennessee, Knoxville (UTK↗

NASA NTRS1980

A three-dimensional turbulent compressible subsonic duct flow analysis for use with constructed coordinate systems

An approximate analysis, applicable to nonorthogonal coordinate systems having a curved centerline and planar transverse coordinate surfaces normal to the centerline, is presented for computation of three-dimensional subsonic flow in straight and curved diffusers. The formulation is intended to facilitate the use of constructed coordinates in circumstances where it is difficult to maintain smooth behavior in higher derivatives; the use of local Cartesian variables and fluxes leads to governing equations which require only first derivatives of the coordinate transformation. The analysis is applied to a particular family of duct and diffuser geometries having curved centerlines and superelliptic cross sections. Qualitative agreement with experimental measurements is observed with regard to streamwise vortices and distortion of the primary flow.

Levy, R.↗

NASA NTRS1994

Technical report series on global modeling and data assimilation. Volume 2: Direct solution of the implicit formulation of fourth order horizontal diffusion for gridpoint models on the sphere

High order horizontal diffusion of the form K Delta(exp 2m) is widely used in spectral models as a means of preventing energy accumulation at the shortest resolved scales. In the spectral context, an implicit formation of such diffusion is trivial to implement. The present note describes an efficient method of implementing implicit high order diffusion in global finite difference models. The method expresses the high order diffusion equation as a sequence of equations involving Delta(exp 2). The solution is obtained by combining fast Fourier transforms in longitude with a finite difference solver for the second order ordinary differential equation in latitude. The implicit diffusion routine is suitable for use in any finite difference global model that uses a regular latitude/longitude grid. The absence of a restriction on the timestep makes it particularly suitable for use in semi-Lagrangian models. The scale selectivity of the high order diffusion gives it an advantage over the uncentering method that has been used to control computational noise in two-time-level semi-Lagrangian models.

Max J. Suarez↗

DOE OSTI2025

Probing the role of local tunnel variations in early-stage lithiation of α-MnO₂ nanowires via in situ TEM

Understanding lithium-ion transport in tunnel-structured manganese oxides is essential for designing high-performance lithium-ion battery electrode materials. Here, we elucidate the early-stage lithiation mechanism of potassium-stabilized α-MnO 2 nanowires using in situ transmission electron microscopy (TEM) coupled with electron energy-loss spectroscopy (EELS), high-resolution TEM (HRTEM), and geometric phase analysis (GPA). Real-time TEM imaging reveals clear volume expansion at the reaction front, while EELS analysis uncovers lithium-ion diffusion far beyond this region, where no visible expansion is observed, indicating fast, defect-assisted transport. GPA and HRTEM analyses show that localized tensile and compressive strain fields, originating from pre-existing local tunnel structural variations, persist after lithiation. The tensile-strained regions enable lithium-ion insertion with minimal lattice distortion, offering additional free volume that facilitates rapid lithium-ion accommodation ahead of the structural transformation. Our results demonstrate a local tunnel variation-mediated fast diffusion pathway that precedes bulk reaction, underscoring the critical role of local strain in enabling early-stage lithium transport. Given the structural versatility of MnO 2 and its ability to accommodate diverse atomic arrangements beyond the well-known tunnel phases (β-, γ-, δ-, λ-, R-phases), our findings highlight the importance of understanding and engineering local structural environments. This work provides fundamental insights into the interplay between defects, strain, and ion dynamics, and presents defect engineering as a promising approach to enhance both rate performance and structural stability in manganese-based cathodes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1972

Improved methods of performing coherent optical correlation

Coherent optical correlators are described in which complex spatial filters are recorded by a quasi-Fourier transform method. The high-pass spatial filtering effects (due to the dynamic range of photographic films) normally encountered in Vander Lugt type complex filters are not present in this system. Experimental results for both transmittive as well as reflective objects are presented. Experiments are also performed by illuminating the object with diffused light. A correlator using paraboloidal mirror segments as the Fourier-transforming element is also described.

Husain-Abidi, A. S.↗

DOE OSTI2025

Mitigating spectral bias in neural operators via high-frequency scaling for physical systems

Neural operators have emerged as powerful surrogates for modeling complex physical problems. However, they suffer from spectral bias making them oblivious to high-frequency modes, which are present in multiscale physical systems. Therefore, they tend to produce over-smoothed solutions, which is particularly problematic in modeling turbulence and for systems with intricate patterns and sharp gradients such as multi-phase flow systems. In this work, we introduce a new approach named high-frequency scaling (HFS) to mitigate spectral bias in convolutional-based neural operators. By integrating HFS with proper variants of UNet, we demonstrate a higher prediction accuracy by mitigating spectral bias in single and two-phase flow problems. Unlike Fourierbased techniques, HFS is directly applied to the latent space, thus eliminating the computational cost associated with the Fourier transform. Additionally, we investigate alternative spectral bias mitigation through a diffusion model conditioned on neural operators. While the diffusion model integrated with the standard neural operator may still suffer from significant errors, these errors are substantially reduced when the diffusion model is integrated with a HFS-enhanced neural operator.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Restoring Escaped Zincate in Rechargeable Alkaline Zinc Batteries with a Seed-in-Nanoshell Design

Rechargeable alkaline zinc batteries are promising candidates for safe and low-cost energy storage, but suffer from ZnO dissolution that causes irreversible active material loss and rapid capacity decay. Here, we report a seed-in-nanoshell ZnO anode architecture that mitigates dissolution by combining physical confinement with electrochemical restoration of dissolved zincate species. ZnO particles are encapsulated within an ion-sieving carbon nanoshell that restricts zincate diffusion, maintains electrical conductivity, and stabilizes repeated solid–solution–solid transformations. Silver (Ag) nanoparticles incorporated into the nanoshell act as zincophilic nucleation seeds, lowering the Zn deposition barrier and directing the redeposition of dissolved zincate back to metallic Zn during charging. This confinement-enabled restoration mechanism converts zincate dissolution from an irreversible loss pathway into a recoverable process, enabling improved performance under harsh test conditions. The anode also delivers 227.9 mAh g −1 at −40 °C. Finally, a scalable tens-of-gram synthesis of ZnO@Ag is demonstrated, underscoring the practical potential of this strategy for advanced aqueous zinc batteries.

25 ENERGY STORAGE↗

NASA NTRS1983

Condensation of chondrules

Analysis of current experimental results concerned with the kinetic constraints on chondrule formation showed that the major physical properties of chondrules could have been produced by direct condensation of metastable liquid silicates droplets from a hot gas in the primordial nebula. It is argued that such a condensation process would have to be followed by crystallization, accretion, and partial comminution of the droplets. The chemical mechanisms driving this process are described, including: nucleation constraints on comminution and crystallization; slow transformations and chemical reactions in chain silicates; and the slow diffusion of ions. It is shown that the physical mechanisms for chondrule condensation are applicable to a broad spectrum of chondrule sources.

Blander, M.↗

NASA NTRS1994

Measurements of striae in CR+ doped YAG laser crystals

Striations in Czochralski (CZ) grown crystals have been observed in materials such as GaAs, silicon, photorefractive crystals used for data storage, potassium titanyl phosphate crystals and LiNbO3. Several techniques have been used for investigating these defects including electron microscopy, laser scanning tomography, selective photoetching, X-ray diffuse scattering, interference orthoscopy, laser interferometry and micro-Fourier transform infrared spectroscopy mapping. A 2mm thick sample of the material to be investigated is illuminated with light that is absorbed and non-absorbed by the ion concentration to be observed. The back surface of the sample is focused onto a solid-state image detector and images of the input beam and absorbed (and diffracted) beams are captured at two wavelengths. The variation of the coefficient of absorption asa function of distance on the sample can be derived from these measurements. A Big Sky Software Beamcode system is used to capture and display images. Software has been written to convert the Beamcode data files to a format that can be imported into a spreadsheet program such as Quatro Pro. The spreadsheet is then used to manipulate and display data. A model of the intensity map of the striae collected by the imaging system has been proposed and a data analysis procedure derived. From this, the variability of the attenuation coefficient alpha can be generated. Preliminary results show that alpha may vary by a factor of four or five over distances of 100 mu m. Potential errors and problems have been discovered and additional experiments and improvements to the experimental setup are in progress and we must now show that the measurement techniques and data analysis procedures provide 'real' information. Striae are clearly visible at all wavelengths including white light. Their basic spatial frequency does not change radically, at least when changing from blue to green to white light. Further experimental and theoretical work can be done to improve the data collection techniques and to verify the data analysis procedures.

Cady, Fredrick M.↗

NASA NTRS2000

Two-Dimensional Array Beam Scanning Via Externally and Mutually Injection Locked Coupled Oscillators

Some years ago, Stephan proposed an approach to one dimensional (linear) phased array beam steering which requires only a single phase shifter. This involves the use of a linear array of voltage-controlled electronic oscillators coupled to nearest neighbors. The oscillators are mutually injection locked by controlling their coupling and tuning appropriately. Stephan's approach consists of deriving two signals from a master oscillator, one signal phase shifted with respect to the other by means of a single phase shifter. These two signals are injected into the end oscillators of the array. The result is a linear phase progression across the oscillator array. Thus, if radiating elements are connected to each oscillator and spaced uniformly along a line, they will radiate a beam at an angle to that line determined by the phase gradient which is, in turn, determined by the phase difference between the injection signals.The beam direction is therefore controlled by adjusting this phase difference. Recently, Pogorzelski and York presented a formulation which facilitates theoretical analysis of the above beam steering technique. This was subsequently applied by Pogorzelski in analysis of two dimensional beam steering using perimeter detuning of a coupled oscillator array. The formulation is based on a continuum model in which the oscillator phases are represented by a continuous function satisfying a partial differential equation of diffusion type. This equation can be solved via the Laplace transform and the resulting solution exhibits the dynamic behavior of the array as the beam is steered. Stephan's beam steering technique can be similarly generalized to two-dimensional arrays in which the beam control signals are applied to the oscillators on the perimeter of the array. In this paper the continuum model for this two-dimensional case is developed and the dynamic solution for the corresponding aperture phase function is obtained. The corresponding behavior of the resulting far-zone radiation pattern is displayed as well.

Pogorzelski, Ronald J.↗