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At least 703 records · Page 39

Methods development towards automated, physics-informed, quantitative quality control of TRISO-SiC

Tristructural-isotropic (TRISO) fuel particles have been developed as a high-performance fuel for use in high-temperature gas-cooled reactor (HTGR) systems due to their high efficiency and stability under both normal and off-normal conditions. Broader deployment of this technology in advanced nuclear applications may benefit from quantitative quality assurance and quality control (QA/QC) methods that directly link TRISO properties to downstream performance. A key TRISO property is the SiC layer microstructure, which influences fission product retention during irradiation. However, existing QA/QC for the TRISO-SiC microstructure comprises only a qualitative visual inspection; therefore, there is a clear opportunity for the development of quantitative methods for TRISO QA/QC. Here, to this end, previous work has demonstrated an image processing approach to grain boundary (GB) identification and subsequent extraction of microstructural metrics; however, extensive twinning within the SiC layer complicates such analyses because twin GBs significantly influence microstructural metrics but are not expected to contribute to fission product transport. This study presents the initial development, training, and testing of an ML-based image segmentation algorithm designed to identify and remove twin GBs from standard backscattered electron micrographs, providing an industrially applicable, quantitative, and physically meaningful QA/QC approach for the TRISO-SiC microstructure. Although pixel-wise performance metrics for the twin predictions are low, the change in grain area and the number of GB pixels after twin removal predicted by the ML workflow are within 1% of the true values calculated using crystallographic data. This suggests that the model is well capable of predicting overall twin boundary structures and grain morphology, and continued advancement of this approach could enable automated, scalable, and physics-informed QA/QC for TRISO-SiC microstructures, supporting the reliable qualification of coated particle fuels for next-generation reactor systems.

Computer vision↗

Interstitial Nature of Mn 2+ Doping in 2D Perovskites

Halide perovskites doped with magnetic impurities (such as the transition metals Mn 2+ , Co 2+ , Ni 2+ ) are being explored for a wide range of applications beyond photovoltaics, such as spintronic devices, stable light-emitting diodes, single-photon emitters, and magneto-optical devices. However, despite several recent studies, there is no consensus on whether the doped magnetic ions will predominantly replace the octahedral B-site metal via substitution or reside at interstitial defect sites. Here, by performing correlated nanoscale X-ray microscopy, spatially and temporally resolved photoluminescence measurements, and magnetic force microscopy on the inorganic 2D perovskite Cs 2 PbI 2 Cl 2 , we show that doping Mn 2+ into the structure results in a lattice expansion. The observed lattice expansion contrasts with the predicted contraction expected to arise from the B-site metal substitution, thus implying that Mn 2+ does not replace the Pb 2+ sites. Photoluminescence and electron paramagnetic resonance measurements confirm the presence of Mn 2+ in the lattice, while correlated nano-XRD and X-ray fluorescence track the local strain and chemical composition. Density functional theory calculations predict that Mn 2+ atoms reside at the interstitial sites between two octahedra in the triangle formed by one Cl – and two I – atoms, which results in a locally expanded structure. These measurements show the fate of the transition metal dopants, the local structure, and optical emission when they are doped at dilute concentrations into a wide band gap semiconductor.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Determinants for proton location and electron coupled proton transfer in hydrogen bonded pentafluorophenol-anion clusters

This work aims to reveal the determinant factors for proton locations and electron coupled proton transfer (ECPT) in biologically relevant hydrogen bonded systems. Pentafluorophenol-anion clusters [C6F5O-•H+•A-]- are chosen to model active sites of biological functions, with the anion A- being systematically varied to ensure the proton affinities (PAs) of the anions well cover the referenced PA of C6F5O- from being appreciably smaller, similar, and to significantly larger. Negative ion photoelectron spectroscopy of these clusters provides spectroscopic evidence showing that proton location in the anionic state is largely following the PA prediction, while ECPT is observed only for the clusters with the anion possessing the electron binding energy (EBE) significantly larger than that of the referenced C6F5O-. Theoretical calculations suggest these clusters are stabilized by forming single strong hydrogen bond between donor and acceptor, and the associated charge and MO analyses fully support the experimental observations. The current holistic cluster model study indicates that PA is the right determinant that can be used to predict the proton location and describe hydrogen bonding structures, while both PA and EBE of anionic groups play important roles in facilitating ECPT process. This work was supported by U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Science, Geosciences, and Biosciences (X.-B.W.), and performed using EMSL, a national scientific user facility sponsored by DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory, which is operated by Battelle Memorial Institute for the DOE. Part of this work was supported by the National Natural Science Foundation of China (No-11604046 for JZ; No. 11727810 for ZRS), as well as “Chenguang Program” by Shanghai Education Development Foundation, Shanghai Municipal Education Commission (No. 16CG38) and Natural Science Foundation of Shanghai (No. 16ZR1448100) (JZ).

Zhang, Jian↗

Fluorine spillover for ceria- vs silica-supported palladium nanoparticles: A MD study using machine learning potentials

Supported metallic nanoparticles play a central role in catalysis. However, predictive modeling is particularly challenging due to the structural and dynamic complexity of the nanoparticle and its interface with the support, given that the sizes of interest are often well beyond those accessible via traditional ab initio methods. With recent advances in machine learning, it is now feasible to perform MD simulations with potentials retaining near-density-functional theory (DFT) accuracy, which can elucidate the growth and relaxation of supported metal nanoparticles, as well as reactions on those catalysts, at temperatures and time scales approaching those relevant to experiments. Furthermore, the surfaces of the support materials can also be modeled realistically through simulated annealing to include effects such as defects and amorphous structures. We study the adsorption of fluorine atoms on ceria and silica supported palladium nanoparticles using machine learning potential trained by DFT data using the DeePMD framework. We show defects on ceria and Pd/ceria interfaces are crucial for the initial adsorption of fluorine, while the interplay between Pd and ceria and the reverse oxygen migration from ceria to Pd control spillover of fluorine from Pd to ceria at later stages. In contrast, silica supports do not induce fluorine spillover from Pd particles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Predicted structural proteome of Sphagnum divinum and proteome-scale annotation

Sphagnum-dominated peatlands store a substantial amount of terrestrial carbon. The genus is undersampled and under-studied. No experimental crystal structure from any Sphagnum species exists in the Protein Data Bank and fewer than 200 Sphagnum-related genes have structural models available in the AlphaFold Protein Structure Database. Tools and resources are needed to help bridge these gaps, and to enable the analysis of other structural proteomes now made possible by accurate structure prediction. We present the predicted structural proteome (25,134 primary transcripts) of Sphagnum divinum computed using AlphaFold, structural alignment results of all high-confidence models against an annotated nonredundant crystallographic database of over 90,000 structures, a structure-based classification of putative Enzyme Commission (EC) numbers across this proteome, and the computational method to perform this proteome-scale structure-based annotation.

59 BASIC BIOLOGICAL SCIENCES↗

Residual Stress Modeling and Advanced Diffraction Measurements of 347H Steel Weldments

The 347H stainless steel is a primary high-temperature material for many energy and power generation industries. Stress relief cracking (SRC) has been a particular concern in welding of this material. The residual stress induced by welding and its evolution during post-welding heat treatment (PWHT) and subsequent operating and service conditions is one of the primary factors contributing to SRC. The lifetime of welded structure components is also controlled by the precipitation kinetics that accompanies PWHT, stress relaxation process, and long-term aging and complex synergistic factors. Various theories have been proposed in the past to explain SRC. However, a widely accepted approach to predicting the entire damage evolution and the resulting performance reduction is still lacking. This study is to demonstrate a reliable solution for two critical issues that affect the predictions. First, the residual stress distribution obtained from both simulation and neutron diffraction is compared, which increases the accuracy of mechanical analysis simulation model and therefore builds a solid basis for the lifetime prediction model. Second, the generation, evolution, and annihilation of precipitates are monitored by the synchrotron diffraction experiment. Preliminary results demonstrate the critical importance of precipitation kinetics on the residual stress distribution/redistribution during heat treatments.

Yang, Yi↗

Using Bayesian Methodology to Estimate Liquefied Natural Gas Leak Frequencies

This analysis provides estimates on the leak frequencies of nine components found in liquefied natural gas (LNG) facilities. Data was taken from a variety of sources, with 25 different data sets included in the analysis. A hierarchical Bayesian model was used that assumes that the log leak frequency follows a normal distribution and the logarithm of the mean of this normal distribution is a linear function of the logarithm of the fractional leak area. This type of model uses uninformed prior distributions that are updated with applicable data. Separate models are fit for each component listed. Five order-of-magnitude fractional leak areas are considered, based on the flow area of the component. Three types of supporting analyses were performed: sensitivity of the model to the data set used, sensitivity of the leak frequency estimates to differences in the model structure or prior distributions, and sufficiency of sample sized used for convergence. Recommended leak frequency distributions for all component types and leak sizes are given. These leak frequency predictions can be used for quantitative risk assessments in the future.

03 NATURAL GAS↗

Deep learning-based spatio-temporal estimate of greenhouse gas emissions using satellite data

Accurate estimation of greenhouse gases (GHGs) emissions is very important for developing mitigation strategies to climate change by controlling and reducing GHG emissions. This project aims to develop multiple deep learning approaches to estimate anthropogenic greenhouse gas emissions using multiple types of satellite data. NO2 concentration is chosen as an example of GHGs to evaluate the proposed approach. Two sentinel satellites (sentinel-2 and sentinel-5P) provide multiscale observations of GHGs from 10-60m resolution (sentinel-2) to ~kilometer scale resolution (sentinel-5P). Among multiple deep learning (DL) architectures evaluated, two best DL models demonstrate that key features of spatio-temporal satellite data and additional information (e.g., observation times and/or coordinates of ground stations) can be extracted using convolutional neural networks and feed forward neural networks, respectively. In particular, irregular time series data from different NO 2 observation stations limit the flexibility of long short-term memory architecture, requiring zero-padding to fill in missing data. However, deep neural operator (DNO) architecture can stack time-series data as input, providing the flexibility of input structure without zero-padding. As a result, the DNO outperformed other deep learning architectures to account for time-varying features. Overall, temporal patterns with smooth seasonal variations were predicted very well, while frequent fluctuation patterns were not predicted well. In addition, uncertainty quantification using conformal inference method is performed to account for prediction ranges. Overall, this research will lead to a new groundwork for estimating greenhouse gas concentrations using multiple satellite data to enhance our capability of tracking the cause of climate change and developing mitigation strategies.

54 ENVIRONMENTAL SCIENCES↗

MFIX-Exa: Performance prediction of multiphase energy conversion devices

MFIX-Exa targets the high-fidelity CFD-DEM model in which particles are unresolved by the fluid grid (typically using a fluid mesh approximately twice the particle diameter) but discrete particle dynamics including collisions are resolved with a simple linear-spring dashpot model. The fluid field is solved with a modern low Mach number formation of a cell-centered, nodal-pressure approximate projection method using a Godunov scheme . Physics capabilities include: complex geometries via embedded boundaries (EBs), open and closed system ideal gas equations of state, species transport and heterogeneous chemi- cal reactions. MFIX-Exa is built on the AMReX software framework, the ECP Block-Structured Adaptive Mesh Refinement (AMR) Co-Design Center, which allows the code to be portable and performant.Further integration into the ECP ecosystem includes HYPRE linear solvers and Ascent for in situ visualization. Current project efforts focus on scaling up realistic simulations to the KPP of the challenge problem: NETs 50kW chemical looping reactor, shakedown and scaling on JSLE and OLCF TDS systems and reaching for any remaining performance improvements.

Musser, Jordan↗

ROADRUNNER uranium nitride MiniFuel: Experimental design, fabrication and pre-irradiation baseline characterization for accelerated burnup testing

Uranium nitride (UN) is a promising fuel candidate for advanced reactor systems owing to its high uranium density and thermal conductivity; however, its qualification remains constrained by the scarcity of well-controlled irradiation performance data. Here, to address this limitation, the ROADRUNNER (Research On ADvancing the peRformance of UraNium Nitrides in Extreme enviRonments) campaign employs the MiniFuel platform in the High Flux Isotope Reactor (HFIR) to enable accelerated burnup irradiation testing under tightly controlled and largely isothermal conditions. This paper presents the experimental design, fuel fabrication, and pre-irradiation baseline characterization of the ROADRUNNER UN MiniFuel campaign. Thirty-six UN minidisc specimens were fabricated with systematically varied as-fabricated density (86–96% of theoretical density), carbon impurity content (961–5240 ppm), oxygen content (≤ ∼2000 ppm), and grain size (2.5–24 μm). The irradiation matrix spans nominal fuel temperatures of 873 K, 1173 K, and 1473 K and target burnups of 3.75%, 6.0%, and 7.5% fissions per initial metal atom (FIMA). Neutronic and thermal analyses were performed to define specimen-specific burnup accumulation and temperature histories, establishing the boundary conditions for subsequent in-pile behavior. Comprehensive pre-irradiation characterization—including dimensional metrology, density verification, impurity analysis, X-ray diffraction, Raman spectroscopy, scanning electron microscopy, X-ray computed tomography, and confocal profilometry—provides a detailed baseline for post-irradiation examination. Pre-irradiation data were further used to generate predictive estimates of fission gas release and swelling using existing empirical correlations. This quantitative comparison reveals substantial inter-model divergence at intermediate and elevated temperatures that exceeds propagated input uncertainties, highlighting structural gaps in the historical irradiation database. The ROADRUNNER irradiation campaign is currently underway in HFIR, with initial firs cycle completed in late 2025 and remaining targets scheduled through 2027. The experimental design and baseline dataset presented here establish the framework needed to interpret forthcoming post-irradiation measurements and to provide discriminating data for the validation and refinement of physics-based UN fuel performance models.

Lopes, Denise Adorno [Oak Ridge National Laborator↗

Deployment of BISON models of fuel restructuring at high burnup and related fission gas behavior in UO 2

This milestone report details the advancements made in fiscal year 2024 under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program to improve the modeling of fission gas behavior in high burnup UO 2 nuclear fuel in the BISON fuel performance code. As nuclear fuel is pushed to higher burnups, significant microstructural changes occur within the fuel, including the formation of a high burnup structure (HBS) on the pellet rim and a dark zone deeper within the pellet. These regions, characterized by subgrain formation and increased pore densities, have critical implications for fission gas behavior and release, which are not well understood. The modeling capabilities in BISON did not adequately predict these phenomena, leading to an underestimation of fuel restructuring and - potentially - of fission gas release. To address these gaps, this milestone focused on three key objectives: (1) reviewing and assessing Sifgrs's capabilities for low burnup fuel, on which high burnup capabilities rely, (2) validating and expanding HBS fission gas modeling capabilities, including investigating mechanisms for fission gas release from HBS, and (3) expanding Sifgrs to enable modeling of dark zone formation and its effects on fission gas behavior. These objectives were achieved and are described herein. The achievements of this NEAMS milestone are significant for the industry's goal of burnup extension. The improved predictive modeling capabilities for both low- and high-burnup conditions enhance our understanding of fuel performance under both normal operations and transient scenarios. Although goals were reached, future work is necessary to validate these models against experimental data and quantify their accuracy in different conditions. In parallel, mechanistic modeling efforts should continue to extend and refine these capabilities to increase accuracy while reducing reliance on empirical models. This will ensure robust performance across a broader range of conditions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Machine learning for fundamental spectroscopic and thermodynamic data of actinides and lanthanides

Accurately modeling optical spectra with absolute radiometric intensities is vital for nuclear forensics applications that depend on characterizing optical emissions from energetic nuclear phenomena. This requires precise knowledge of the individual atomic transition probabilities, known as Einstein A-coefficients, for each emission line. Obtaining these values theoretically or experimentally is often impractical due to the complex electronic structures and the number of transitions involved in atoms relevant to nuclear applications. In this study, we explore the use of machine learning to predict the Einstein A coefficients for atomic transitions. Seven models were evaluated that ranged from deep learning to decision tree algorithms, and found that gradient boosting performed best, specifically the Extreme Gradient Boosting (XGB) architecture, achieving a precision of 86% across transitions of 36 elements. Furthermore, the model was cross-validated using published transition probabilities reported in the literature and applied to estimate Pu plasma temperatures from a previous experiment conducted at Savannah River National Laboratory.

Atomic spectroscopy↗

Validation of process simulation workflow for thermosetting prepreg platelet molding compounds

Continuous carbon fiber prepreg slit and cut into rectangular platelets has proven to be a useful material for net shape molding of semi-structural and structural components in the aerospace and automotive industries. Furthermore, to assist the designer in use of these prepreg platelet molding compounds, sometimes called carbon fiber sheet molding compounds, simulation tools are required that can predict the as-manufactured fiber orientation state which has a significant impact on the resulting performance. Herein, an analysis workflow for design-enabling predictions is demonstrated for a double dome geometry with two different initial charge configurations. Here, the workflow is validated through comparison with experimental short shots, orientation state, and stiffness trends. Significantly, to complete the validation, a method is proposed for determining the confidence bounds on measured orientation state enhancing the results of optical microscopy which can only produce a small sample of platelet orientations.

36 MATERIALS SCIENCE↗

Efficient high-fidelity TRISO statistical failure analysis using Bison: Applications to AGR-2 irradiation testing

The ability of tri-structural isotropic (TRISO) fuel to contain fission products is largely dictated by the quality of the manufacturing process, since most of the fission product release is expected to occur due to coating layer failure in a small number of particles containing defects. The Bison fuel performance code has capabilities to predict failure in individual particles, accounting for the presence of defects, and to apply statistical analysis methods to compute the probability of failure in a set of fuel particles. Bison has recently undergone significant development both to improve its physical representations of fuel particle behavior and to improve the efficiency of its statistical failure calculations. Physical model improvements include new capabilities to account for the pressure generated by fission gases on inner pyrolytic carbon (IPyC) crack surfaces and to use local material coordinate orientation to accurately incorporate the anisotropy in the material properties in aspherical particles. To improve statistical modeling efficiency, a direct integration approach which involves directly integrating the failure probability function associated with statistically varying parameters has been developed. The direct integration approach is much more efficient than the Monte Carlo (MC) schemes commonly employed, and allows Bison to directly run high-dimensional fuel performance models, which improves the accuracy of failure probability calculations. Finally, a set of benchmark problems is considered here to compare the MC and direct integration approaches, and a statistical failure analysis of compacts in the Advanced Gas Reactor (AGR)-2 experiments is performed using the direct integration approach.

36 MATERIALS SCIENCE↗

A comparative study of multimodal data fusion strategies for planetary spectroscopy

Integrating heterogeneous data sources can improve scientific inference when different modalities capture complementary information, but doing so is challenging in high-dimensional, small-sample settings. In spectroscopy for planetary exploration, Laser-Induced Breakdown Spectroscopy (LIBS), Raman Spectroscopy (Raman), Visible Infrared Spectroscopy (VISIR), and Mid-Infrared Spectroscopy (MIR) each examine different aspects of composition and mineralogy, raising fundamental questions about when and how data fusion improves predictive performance. Using a Mars-relevant set of geologic standards with measurements from all four modalities, we present a rigorous systematic evaluation of four data fusion strategies: low-level (data) fusion, mid-level (feature) fusion, high-level (decision) fusion, and residual-boosting (sequential) fusion. We assess performance in predicting oxide composition via nested cross-validation and corrected significance testing to evaluate whether data fusion improves upon single-modality baselines. We show that data fusion does not uniformly improve accuracy, and that observed gains are modest, oxide-dependent, and sensitive to modality and model structure. To move beyond aggregate accuracy metrics, we use model coefficients, permutation importance, and residual gain analysis to examine how the fusion models weight individual modalities and to identify patterns of apparent complementarity or redundancy. Though focused on spectroscopy for planetary exploration, our framework for data fusion evaluation and interpretation extends to other scientific domains with heterogeneous and scarce data and provides a principled approach evaluating data fusion strategies, interpreting modality contributions, and understanding tradeoffs among data fusion strategies.

97 MATHEMATICS AND COMPUTING↗

Experimental and Computational Description of the Interaction of H and H – with U

In this work, the results of ab initio correlated molecular orbital theory electronic structure calculations for low-lying electronic states are presented for UH and UH – and compared to photoelectron spectroscopy measurements. The calculations were performed at the CCSD(T)/CBS and multireference CASPT2 including spin–orbit effects by the state interacting approach levels. The ground states of UH and UH – are predicted to be 4 Ι 9/2 and 5 Λ 6 , respectively. The spectroscopic parameters T e , r e , ω e , ω e x e , and Be were obtained, and potential energy curves were calculated for the low energy Ω states of UH. The calculated adiabatic electron affinity is 0.468 eV in excellent agreement with an experimental value of 0.462 ± 0.013 eV. The lowest vertical detachment energy was predicted to be 0.506 eV for the ground state, and the adiabatic ionization energy (IE) is predicted to be 6.116 eV. The bond dissociation energy (BDE) and heat of formation values of UH were obtained using the IE calculated at the Feller–Peterson–Dixon level. For UH, UH – , and UH + , the BDEs were predicted to be 225.5, 197.9, and 235.5 kJ/mol, respectively. The BDE for UH is predicted to be ~20% lower in energy than that for ThH. The analysis of the natural bond orbitals shows a significant U + H – ionic component in the bond of UH.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Theory and simulations of cross-beam energy transfer between speckled laser beams

In this paper, we introduce a realistic modeling of laser beams smoothed by random phase plates to investigate cross-beam energy transfer (CBET). We compute the total field of the smoothed laser beams, which allows us to perform accurate simulations and to build a model accounting for the realistic structure of the speckles. This lets us confirm the results already discussed in a previous work given by Oudin et al. [Phys. Plasmas 29, 112112 (2022)]. When CBET is induced by a plasma flow, plane wave models can predict the exchange between smoothed laser beams. By contrast, when the exchange is caused by a wavelength shift between the laser fields of each beam, plane wave models overestimate the energy transfer, even for strongly Landau-damped ion acoustic waves. We also show that the laser angular spread, which results from its focusing, affects the resonance between the ponderomotive force induced by the laser fields and the ion acoustic wave. It increases the resonance width, which weakly depends on the Landau damping rate when there is a wavelength shift and no flow. In addition, the power transfer obtained with or without a phase plate is essentially the same in the perturbative regime and for small crossing angles.

Laser plasma interactions↗

Competition of magnetocrystalline anisotropy of uranium layers and zigzag chains in UNi 0.34 Ge 2 single crystals

Structural and thermodynamic properties of single-crystalline UNi 1-x Ge 2 with x = 0.66 have been investigated by measuring magnetization, specific heat, and thermal expansion over a wide range of temperatures and magnetic fields. The measurements revealed the emergence of a long-range antiferromagnetic ordering of uranium magnetic moments below the Néel temperature T N = 45.5 (1) K and the existence of two easy axes in the studied compound, namely b and c, which correspond to the planes of the uranium zig-zag chains. A magnetic field applied along these two crystallographic directions induces in the system a first-order metamagnetic phase transition (from antiferromagnetic to field-polarized paramagnetism), and the width of the magnetic hysteresis associated with that transition reaches as much as 40 kOe at the lowest temperatures. A magnetic phase diagram developed from the experimental data showed that the metastable region associated with that magnetic hysteresis forms a funnel that narrows toward the N´eel point in a zero magnetic field. The four-layer Ising model has successfully predicted the colinear antiferromagnetic structure in UNi 0.34 Ge 2 (known from earlier reports), its magnetic phase diagram, and temperature and field variations of its magnetization. Moreover, it suggests that the first-order phase transition extends down to zero magnetic field, although it is barely detectable in the experiments performed in low magnetic fields. According to this model, the second-order phase transition occurs in the compound only in zero field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗