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At least 667 records · Page 37

Machine learned features from density of states for accurate adsorption energy prediction

Materials databases generated by high-throughput computational screening, typically using density functional theory (DFT), have become valuable resources for discovering new heterogeneous catalysts, though the computational cost associated with generating them presents a crucial roadblock. Hence there is a significant demand for developing descriptors or features, in lieu of DFT, to accurately predict catalytic properties, such as adsorption energies. Here, we demonstrate an approach to predict energies using a convolutional neural network-based machine learning model to automatically obtain key features from the electronic density of states (DOS). The model, DOSnet, is evaluated for a diverse set of adsorbates and surfaces, yielding a mean absolute error on the order of 0.1 eV. In addition, DOSnet can provide physically meaningful predictions and insights by predicting responses to external perturbations to the electronic structure without additional DFT calculations, paving the way for the accelerated discovery of materials and catalysts by exploration of the electronic space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Predicting seismic amplitudes with machine learning

The accurate estimation of seismic wave amplitude is vital to precisely determine the yield, magnitude, and event discrimination possible for a given network – a critical element in nuclear explosion monitoring. This task is complicated by several factors, including but not limited to radiation pattern, scattering effects, and crustal variations, which can lead to the attenuation or amplification of amplitude along a given raypath. In this report, we explore the novel application of machine learning to the task of seismic amplitude estimation by training a simple Artificial Neural Network (ANN) on an S-wave amplitude dataset from Lai et al. (2019). Attributes from this dataset used as input to the ANN included event-station distances, station locations (latitude, longitude), event locations (latitude, longitude), event depths, event magnitudes, radiation patterns, signal-to noise ratio (SNR) measurements (average-amplitude, peak-to-trough, maximum peak), and signal periods. We find that the trained ANN predicts S-wave amplitudes with a modest tendency toward underestimating the actual values, as indicated by a linear regression between predicted and actual data (slope: 0.892, intercept: -0.651). These results suggest that an ANN can perform this task, with potential for significant improvements through improved datasets, architectures, and parameter tuning.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Improved Diagnosis of Precipitation Type with LightGBM Machine Learning

Abstract Existing precipitation-type algorithms have difficulty discerning the occurrence of freezing rain and ice pellets. These inherent biases are not only problematic in operational forecasting but also complicate the development of model-based precipitation-type climatologies. To address these issues, this paper introduces a novel light gradient-boosting machine (LightGBM)-based machine learning precipitation-type algorithm that utilizes reanalysis and surface observations. By comparing it with the Bourgouin precipitation-type algorithm as a baseline, we demonstrate that our algorithm improves the critical success index (CSI) for all examined precipitation types. Moreover, when compared with the precipitation-type diagnosis in reanalysis, our algorithm exhibits increased F1 scores for snow, freezing rain, and ice pellets. Subsequently, we utilize the algorithm to compute a freezing-rain climatology over the eastern United States. The resulting climatology pattern aligns well with observations; however, a significant mean bias is observed. We interpret this bias to be influenced by both the algorithm itself and assumptions regarding precipitation processes, which include biases associated with freezing drizzle, precipitation occurrence, and regional synoptic weather patterns. To mitigate the overall bias, we propose increasing the precipitation cutoff from 0.04 to 0.25 mm h −1 , as it better reflects the precision of precipitation observations. This adjustment yields a substantial reduction in the overall bias. Finally, given the strong performance of LightGBM in predicting mixed precipitation episodes, we anticipate that the algorithm can be effectively utilized in operational settings and for diagnosing precipitation types in climate model outputs. Significance Statement Freezing rain can have significant impacts on transportation and infrastructure, making accurate prediction of precipitation types crucial. In this study, we use a machine learning method known as LightGBM to predict precipitation types. We show that the new algorithm performs better than the existing methods for all precipitation types examined. Additionally, we compute a freezing-rain climatology over the eastern United States. Although the resulting climatology pattern corresponds well to observations, the algorithm overpredicts freezing-rain occurrence. We argue that this bias can be substantially reduced by increasing the precipitation cutoff from 0.04 to 0.25 mm h −1 . Overall, this work highlights the potential of the LightGBM algorithm for both weather forecasting and diagnosing precipitation types in climate models.

Meteorology & Atmospheric Sciences↗

New Measurements to Resolve Discrepancies in Evaluated Model Parameters of 181 Ta

To resolve discrepancies in evaluated cross sections among major nuclear data libraries, energy-differential neutron transmission and radiative capture yield of 181 Ta were measured from 0.15 to 100 keV using multiple sample thicknesses. The new measurements provide resolution such that the resolved resonance region (RRR) can be evaluated up to at least 2.5 keV and the unresolved resonance region can be evaluated up to at least 100 keV. The transmission and capture yield measurements were modeled using resonance parameters from three major libraries to assess the predictive capability of each. It was found that JENDL-5.0 performed best in the RRR. Because of the poor performance of the U.S. ENDF/B evaluation, it is recommended that ENDF/B be reevaluated for 181 Ta.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

The {sup 136}Xe + {sup 198}Pt Reaction: a Detailed Re-examination

We extend previous measurements of the transfer product yields in the reaction of E-c.m. = 450 MeV Xe-136 with Pt-198 by measurements of the product yields using Gammasphere. By recording events occurring in beam bursts and in between beam bursts, we are able to extend the number of measured product yields from 78 to 171 nuclides. Our new data span a much wider range of Z and A than observed in previous work and when compared to theoretical predictions, these new measurements provide a more stringent and thorough test of models of multi-nucleon transfer (MNT) reactions.

Desai, V. V.↗

Multiphysics Modeling of Microreactors with NEAMS codes, and Validation Based on KRUSTY Reactivity Insertion

The NEAMS Multiphysics Applications team continues to assess code usability and functionality for microreactor design and safety analyses, while demonstrating that NEAMS tools capture both steady-state and transient behavior across distinct microreactor concepts. In FY2025, the team advanced full-core, high-fidelity, multiphysics models that solve more complex problems and strengthen verification/validation for several microreactor systems: heat-pipe microreactor (HPMR), gas-cooled microreactor (GCMR), and the KRUSTY experiment. These models employ the MOOSE MultiApp/Transfers architecture with Griffin for neutronics, BISON for heat conduction/thermomechanics, Sockeye for heat pipes, SAM/THM for coolant channels and loops, and SWIFT for hydride behavior, with meshes generated via the MOOSE Reactor Module. The graphite models available in the Grizzly code were also investigated for future analyses. For the HPMR, a Na-HPMR variant was constructed to align with recently validated heat-pipe experiments and Sockeye’s LCVF capability, enabling mechanistic heat-pipe transients and startup modeling. The Na-HPMR will serve as the primary model for HPMR investigations in upcoming tasks. The load-following and single heat-pipe failure scenarios (Griffin/BISON/Sockeye), which were previously modeled for the K-HPMR, were replicated for the Na-HPMR, showing strong negative temperature feedback and highly localized thermal effects, respectively, while the startup case captured vapor-front progression and heat-removal activation. Solid mechanics was added to the previously built K-HPMR full-core model in BISON, showing minimal impact on steady-state reactivity yet enabling stress-field predictions that prepare the path for full-core TRISO performance analyses. For the GCMR, automated steady-state and four transient scenarios were executed using Griffin/BISON/SAM/SWIFT. Results confirm robust inherent safety: power collapses promptly in loss-of-cooling events, the inlet-temperature drop settles to a new equilibrium, and a single-channel blockage yields only a ~30 K local fuel-temperature rise with <0.4% power decrease. SWIFT-predicted hydrogen redistribution affects reactivity during both steady-state and transient conditions, underscoring its importance. A Brayton-cycle balance of plant (BOP) model in SAM/THM demonstrated stable startup behavior, and xenon-driven reactivity during load following was analyzed. To improve TRISO-compact temperature fidelity, a fast multiscale Heat Source Decomposition (HSD) treatment was implemented. Against heterogeneous benchmarks, HSD reduces underprediction of kernel temperatures and lowers predicted peak powers in reactivity-insertion transients compared to previous homogenized models. KRUSTY warm-critical validation progressed from FY2024 baselines: the 15Ȼ insertion shows excellent agreement in peak power (~2% high) and temperature trends, and the 30Ȼ case was automated via a feedback controller that maintained power near 3 kW for ~150 s with close agreement to data. The successful modeling of the warm critical tests has laid a strong foundation for simulating more complex nuclear system tests in the years ahead. Throughout FY2025, developer feedback was provided (e.g., MOOSE batch mesh generation, distributed pre-split meshes, Griffin sweeper on displaced meshes), several new models were contributed to the Virtual Test Bed, and an OECD-NEA WPRS multiphysics benchmark based on the HPMR was initiated to enable broader cross-comparison and best-practice development with the nuclear community at large.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

RCSB Protein Data Bank: visualizing groups of experimentally determined PDB structures alongside computed structure models of proteins

Recent advances in Artificial Intelligence and Machine Learning (e.g., AlphaFold, RosettaFold, and ESMFold) enable prediction of three-dimensional (3D) protein structures from amino acid sequences alone at accuracies comparable to lower-resolution experimental methods. These tools have been employed to predict structures across entire proteomes and the results of large-scale metagenomic sequence studies, yielding an exponential increase in available biomolecular 3D structural information. Given the enormous volume of this newly computed biostructure data, there is an urgent need for robust tools to manage, search, cluster, and visualize large collections of structures. Equally important is the capability to efficiently summarize and visualize metadata, biological/biochemical annotations, and structural features, particularly when working with vast numbers of protein structures of both experimental origin from the Protein Data Bank (PDB) and computationally-predicted models. Moreover, researchers require advanced visualization techniques that support interactive exploration of multiple sequences and structural alignments. This paper introduces a suite of tools provided on the RCSB PDB research-focused web portal RCSB. org, tailor-made for efficient management, search, organization, and visualization of this burgeoning corpus of 3D macromolecular structure data.

3D visualization↗

A Refined BISON-Griffin Workflow For Designing Targeted TRISO Transient Experiments In The Transient Reactor Test Facility

U.S. industry is expected to deploy tristructural isotropic (TRISO) particle fuel technologies for commercial reactors within the next decade. In our previous work, we defined a preliminary transient design space for TRISO fuels, identified potential gaps in the available data, and began to develop multiphysics modeling tools that could be applied to design targeted Transient Reactor Test Facility (TREAT) experiments to fill these gaps. This work builds on that foundation by (1) updating BISON fuel performance and Griffin reactor physics models to reflect the current TREAT experiment tube and capsule designs,(2) coupling the codes to improve the accuracy and usability of the transient design analyses, and (3) demonstrating their use over an expanded design space that includes fuel burnup. The simulated mechanical responses of the TRISO particles were complex functions of fission product accumulation, fission gas release, and irradiation-induced dimensional change in the pyrolytic carbon layers. Predicted tangential stresses in particle silicon carbide layers were least compressive for preheated tests involving fresh fuels but remained compressive throughout the ranges of temperature, heat rate, and burnup considered in this work. Finally, comparisons between the potential TREAT transients and historical test reactor irradiations showed that the TREAT tests would produce significantly lower average energy deposition rates, yielding less severe transients with greater relevance to near-term commercial applications. Use of these predictive capabilities has the potential to increase the value of each test, improving the overall efficiency and cost effectiveness of transient testing for TRISO and other advanced fuels.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Tritium β decay and proton-proton fusion in pionless effective field theory

The Gamow-Teller and Fermi matrix elements, 〈 GT 〉 and 〈 F 〉 , respectively, for tritium β decay are calculated to next-to-leading order (NLO) in pionless effective field theory in the absence of Coulomb interactions and isospin violation giving the leading order predictions 〈 GT 〉 0 = 0.9807 and 〈 F 〉 0 = 1 . Using an experimentally determined value for the tritium β decay GT matrix element, the two-body axial current low energy constant is fixed at NLO yielding L 1 , A = 6.01 ± 2.08 fm 3 at the renormalization scale of the physical pion mass, which agrees with predictions based on naive dimensional analysis. The impact of L 1 , A on proton-proton fusion is also discussed. Finally, the consequences of Wigner-SU(4) spin-isospin symmetry are considered for the Gamow-Teller matrix element. Published by the American Physical Society 2024

Physics↗

CIGS Technology Advancement via Fundamental Modeling of Defect/Impurity Interactions (Final Technical Report)

The primary goals of the proposed work were to provide modeling tools (and the associated insight which comes along with model development) for design and optimization of CuIn x Ga 1-x Se 2 (CIGS) and CdSeTe (CST) solar cell manufacturing processes and to establish the foundation for comprehensive end-to-end predictive modeling tools to enable optimization of thin film photovoltaic technology for performance, cost, yield, and reliability. The initial focus of efforts within this project was to develop coupled process/optical/device models for CIGS PV technology and to work with Siva Power to apply that TCAD (technology computer-aided design) system to improve the efficiency and reduce manufacturing costs for CIGS solar cells. Our approach to that end was to generate an extensive database of DFT calculations and to use those calculations via statistical thermodynamics methods and Monte Carlo simulation to develop and characterize models for the behavior of native defects as well as intentional and unintentional impurities, including the redistribution of the primary components of CIGS films. Increased effort went toward coupling those models for defect behavior and composition evolution to the performance of multicrystalline CIGS solar cells via prediction of doping level and recombination lifetime as function of manufacturing process. In the second budget period, the project pivoted to developing a similar system for the CdSeTe system, focused especially on understanding the role of Se/Te alloy concentration. Execution of the project resulted in the successful development of TCAD systems for both CIGS and CdSeTe thin film PV within the Synopsys Sentaurus framework by utilizing the Alagator interface. In the first budget period of the project, we developed quantitative models for the major components of CIGS PV and implemented them within a framework that couples process, optical, and device simulation. From the insights we have gained, we identified novel opportunities for enhancing CIGS solar cell performance and have laid the groundwork to further optimize the layer structure, composition profile, and thermal cycles for substantially improved efficiency and lower manufacturing costs. For the CIGS system, process changes to achieve greater than 1% absolute enhancement in efficiency were identified, but testing of those approaches was stymied by lack of a domestic CIGS manufacturing partner after the closure of Siva Power as well as Miasole. For CdSeTe, a fully capable TCAD system only became ready to apply near the end of the project period, so substantial opportunities remain to apply those models to enhance the leading thin film PV technology.

14 SOLAR ENERGY↗

Thermodynamics-guided machine learning model for predicting convective boundary layer height and its multi-site applicability

Accurate estimation of convective boundary layer height (CBLH) is vital for weather, climate, and air quality modeling. Machine learning (ML) shows promise in CBLH prediction, but input parameter selection often lacks physical grounding, limiting generalizability. This study introduces a novel ML framework for CBLH prediction, integrating thermodynamic constraints and the diurnal CBLH cycle as an implicit physical guide. Boundary layer growth is modeled as driven by surface heat fluxes and atmospheric heat absorption represented with the low tropospheric stability, using the diurnal cycle as input and output. TPOT and AutoKeras are employed to select optimal models, validated against Doppler lidar-derived CBLH data, achieving an R 2 of 0.84 across untrained years. Comparisons of eddy covariance (ECOR) and energy balance Bowen ratio (EBBR) flux measurements show the same prediction capability. Models trained on the ARM SGP C1 site with ECOR data and tested at E37 and E39 yield R 2 values of 0.79 and 0.81, respectively, demonstrating their adaptability. The ML model trained with all sites' data slightly enhances the performance compared with ML models trained over single-site data. The interquartile range for predicted CBLH is consistently narrower than that for DL-derived CBLH, reflecting lower variability in predicted CBLH compared to DL-derived CBLH, which is influenced by additional factors, which are not well represented with the model inputs. The model's generalizability across multiple sites at the ARM SGP site demonstrates its potential for transfer to greater distances, offering a scalable approach for enhancing boundary layer parameterization in atmospheric models.

Chu, Yufei [Stony Brook Univ., NY (United States)]↗

The solubility of titanite in silicate melt determined from growth and dissolution experiments

The solubility of titanite (CaTiSiO 5 ) in Si-rich melts was measured experimentally through growth experiments at 800–1000 °C, 0.5–1.0 GPa, log fO 2 ~ CCO–0.8, t = 72–168 h, and H 2 O = 0 to 4 wt.%, and in dissolution experiments at 925–1300 °C, 0.8 GPa, t = 18–118 h, and H 2 O = 1–10 wt.% in a piston-cylinder apparatus. Run product glasses in growth experiments were homogeneous, and iron loss suppressed ilmenite crystallization. Saturation concentrations in dissolution experiments were estimated by fitting measured diffusion profiles. Titanite solubility increases with increasing temperature and melt composition parameter \(M = {\text{ molar }}\left( {{\text{Na }} + {\text{ K }} + {\text{ 2Ca}}} \right)/\left( {{\text{Al }} \times {\text{ Si}}} \right)\) . Multiple linear regression of glass composition data from growth and dissolution experiments ( n = 29) plus 39 experiments from the LEPR database (Hirschmann et al. 2008 ) yielded the titanite solubility equation (adj. r 2 = 0.95): \(\left( {TiO_{2} } \right)^{melt} \left( {wt.\% } \right) = 0.978 \times M + 0.0048 \times T\left( K \right){-}5.90\) . This model correctly predicted undersaturation in 95% of 2344 experiments from the LEPR database that did not have titanite or rutile. Application to natural rocks yields saturation temperatures that are similar to independent temperature estimates. Finally, this equation should be useful for constraining the temperatures of titanite-saturated melts, for determining whether titanite saturation in magmatic source regions is likely, and for determining when titanite can crystallize and begin to exert an influence on melt geochemistry.

58 GEOSCIENCES↗

Considerations for Defining G-Values for Aluminum-Clad Spent Nuclear Fuel

Sealed-canister dry storage of aluminum-clad spent nuclear fuel (ASNF) generated by research reactors is an alternative to current storage and disposition pathways as directed by the U.S. Department of Energy. The major challenge faced for this storage approach is radiolytic H 2 generation, including from the aluminum (oxy)hydroxide layers on the surface of ASNF. Experimental and modeling activities have been carried out to characterize the radiolytic yield as part of a DOE-sponsored research program to develop the technical basis for ASNF dry storage. The G-value is a commonly way to report results of radiolysis testing and is defined as the radiolytic yield of a species (e.g. molecular hydrogen) per unit radiation energy deposited into the material system. An independent technical review of the ASNF dry storage technical basis performed by Pacific Northwest National Laboratory raised questions about differences in G-value definitions used for experiments on ASNF surrogates consisting of aluminum samples with adherent (oxy)hydroxides compared to G-values reported in prior literature and how the magnitudes compared between different studies. Material systems resembling ASNF pose complications for measuring/defining G-values to predict the evolution of H 2 in a sealed canister, including i) accounting for radiolytic yields potentially arising from multiple sources, i.e., residual free (vapor), physisorbed, and chemisorbed/chemically bound waters; ii) deciding what portions of the multi-material system to include in the absorbed energy (radiation dose) calculation, considering possible energy exchange between materials as well as measurement limitations, and iii) capturing variations in G-value associated with non-linear yield vs. dose curves and/or dependence on the cover gas. This report summarizes previous literature information on radiolytic H 2 generation and associated G-values from mixed-material systems (generally oxides in contact with water or organic compounds) and from (oxy)hydroxides/hydrates to compare with the definitions and values for ASNF surrogate samples containing adherent aluminum (oxy)hydroxides.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Rare K 40 Decay with Implications for Fundamental Physics and Geochronology

Potassium-40 is a widespread, naturally occurring isotope whose radioactivity impacts subatomic rare-event searches, nuclear structure theory, and estimated geological ages. A predicted electron-capture decay directly to the ground state of argon-40 has never been observed. Here, the KDK (potassium decay) collaboration reports strong evidence of this rare decay mode. A blinded analysis reveals a nonzero ratio of intensities of ground-state electron-captures (I EC 0 ) over excited-state ones (I EC $\star$ ) of I EC 0 /I EC $\star$ = 0.0095 $^{stat}_{±}$ 0.0022 $^{sys}_{±}$ 0.0010 (68% C.L.), with the null hypothesis rejected at 4σ. In terms of branching ratio, this signal yields I EC 0 = 0.098 % $^{stat}_{±}$ 0.023 % $^{sys}_{±}$ 0.010 % , roughly half of the commonly used prediction, with consequences for various fields [L. Hariasz et al., companion paper, Phys. Rev. C 108, 014327 (2023)].

39 ≤ A ≤ 58↗

MCML: Combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation

The predictive power of density functional theory for materials properties can be improved without increasing the overall computational complexity by extending the generalized gradient approximation (GGA) for electronic exchange and correlation to density functionals depending on the electronic kinetic energy density in addition to the charge density and its gradient, resulting in a meta-GGA. Here, we propose an empirical meta-GGA model that is based both on physical constraints and on experimental and quantum chemistry reference data. Overall, the resulting optimized meta-GGA MCML yields improved surface and gas phase reaction energetics without sacrificing the accuracy of bulk property predictions of existing meta-GGA approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Improved Parametric Models for Explosion Pressure Signals Derived From Large Datasets

Accurate recording and characterization of explosion-induced pressure signals are key components of the forensic analysis of explosion events in the atmosphere. Parametric overpressure models based on several key waveform features (peak overpressure, positive pulse duration, and impulse) are widely used to estimate explosion energy in terms of trinitrotoluene equivalent yield. However, those models are often developed by a limited dataset, including only a few events or recordings at relatively short propagation distances. Here, we develop empirical waveform-parameter models based on a regression analysis of a large set of data curated from four chemical explosion experiments including 16 detonations. We measured peak overpressure and impulse for positive and negative phases from 1000 pressure signals recorded at local ranges (<20 km) with scaled distance up to 8000 m/kg 1/3 . Additionally, the measured waveform parameters showed large variation with respect to observing distances indicating the effects of atmospheric propagation. In this study, a second-order polynomial model was used in a least-squares regression to account for those propagation effects and to improve data fitting. In addition to model parameters for waveform features, we also determined range-dependent model uncertainties based on data variance. The model uncertainty represents the prediction error of our models and can be critical to evaluating the uncertainty of yield estimate.

58 GEOSCIENCES↗

Accelerating crystal structure determination with iterative AlphaFold prediction

Experimental structure determination can be accelerated with artificial intelligence (AI)-based structure-prediction methods such as AlphaFold . Here, an automatic procedure requiring only sequence information and crystallographic data is presented that uses AlphaFold predictions to produce an electron-density map and a structural model. Iterating through cycles of structure prediction is a key element of this procedure: a predicted model rebuilt in one cycle is used as a template for prediction in the next cycle. This procedure was applied to X-ray data for 215 structures released by the Protein Data Bank in a recent six-month period. In 87% of cases our procedure yielded a model with at least 50% of C α atoms matching those in the deposited models within 2 Å. Predictions from the iterative template-guided prediction procedure were more accurate than those obtained without templates. It is concluded that AlphaFold predictions obtained based on sequence information alone are usually accurate enough to solve the crystallographic phase problem with molecular replacement, and a general strategy for macromolecular structure determination that includes AI-based prediction both as a starting point and as a method of model optimization is suggested.

59 BASIC BIOLOGICAL SCIENCES↗

Density Tailored Capillary Discharge (Final Technical Report)

This final report describes efforts to validate a novel way to drive capillary discharges in order to achieve true matched guiding of a focused laser beam traveling along the capillary. Achieving such matched guiding is important for laser plasma accelerators, such as ones based upon laser wakefield acceleration. During this Phase II program, a computer model, which was specifically designed to predict the time-dependent behavior of the capillary discharge, was exercised to determine whether unconventional ways to drive the discharge may yield matched guiding. A custom power supply was built to drive the capillary discharge in the unconventional manner specified by the model. Experiments performed at STI Optronics seemed to support the predictions of this model; however, subsequent more accurate measurements performed at Lawrence Berkeley National Laboratory did not agree with the model predictions.

43 PARTICLE ACCELERATORS↗