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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 73 records · Page 4

Evidence of Xe-incorporation in the bubble superlattice in irradiated U-Mo fuel

For years, researchers have reported competing ideas on the formation of fission gas bubble super lattices in metallic fuels, which was postulated to be comprised of elemental xenon (Xe) atoms. However, the chemical and physical arrangement of these elements within this gas bubble superlattice has not been verified. In this contribution, Xe was chemically profiled using atomic resolution scanning transmission electron microscopy (STEM) and atom probe tomography (APT) techniques in irradiated uranium-molybdenum (U-Mo) fuels. These complementary techniques provide conclusive evidence of Xe presence in bubble superlattice up to fission densities of 4.5×10 21 fissions/cm 3 and provide quantitative assessment of Xe content within the bubble superlattice. Based on the results of simultaneous imaging and spectroscopy using STEM, the chemical composition of the Xe bubble superlattice present in fission densities less than 4.5x10 21 fissions/cm 3 in U-Mo fuel was measured and found to be up to 8±1.3 atomic %. APT data complements STEM findings on Xe distribution in irradiated U-Mo fuel sample. APT showed a chemical composition of 0.7±0.1 atomic%. Finally, this study concludes by providing conclusive evidence that Xe is not only present within an atomically arranged bubble superlattice but provides fundamental insight the physical state of Xe in low enriched U-Mo monolithic fuel.

36 MATERIALS SCIENCE↗

Microstructural features and deuterium diffusion in lithium penta-aluminate pellets under He + and D + ion irradiation

Lithium (Li) penta-aluminate (LiAl 5 O 8 ) is investigated as a potential tritium (T) breeding material, with a focus on microstructural response to ion irradiation and deuterium (D) diffusion behavior. Under high-fluence ion irradiation (2 x 10 17 (He + +D + )/cm 2 ) at 773 K, LiAl 5 O 8 exhibits significant disorder on the Li sublattice, as revealed by atomic-resolution scanning transmission electron microscopy, while the Al and O sublattices remain stable, demonstrating strong resistance to structural amorphization. Irradiation induces the formation of platelet-shaped antiphase boundaries (APBs), which may serve as effective D trapping sites. Atom probe tomography suggests the presence of 6 LiD clusters in the mass spectra, though definite conclusions regarding APB composition are hindered by signal overlap and limited data statistics. Time-of-flight secondary ion mass spectrometry reveals that D retention approaches to saturation at 3 x 10 17 (He + +D + )/cm 2 . Isothermal and isochronal annealing studies determine an average diffusivity of 1.6 x 10 -13 at 773 K and an effective activation energy of 0.8 ± 0.1 eV for D migration. Compared to γ-LiAlO 2 , LiAl 5 O 8 demonstrates superior irradiation resistance, minimal Li loss, and enhanced D retention, underscoring its potential as a durable breeder material for T production. In conclusion, these findings provide key insights into the microstructural evolution, defect dynamics, and D retention mechanisms in LiAl 5 O 8 under reactor-relevant conditions.

42 ENGINEERING↗

Estimation of pipe failure frequencies in the absence of operational experience data: A pilot study

Probabilistic failure metrics such as leak frequency and rupture frequency are commonly used to characterize piping reliability. The methodologies for calculating the failure metrics rely on a complex set of input parameters. Operating experience data and experimental data play an important role in informing the different input parameters. The paper describes results and conclusions of a coordinated research project to benchmark three different reliability models using a four-step procedure: reference case definition of relevance to advanced reactor designs, input parameter calibration, validation of results, and application of different methodologies upon completion of the calibration and validation steps. The reference case is a weld consisting of nickel-base alloy 152/52 and located within a primary pressure boundary of an advanced reactor. This alloy is a class of structural materials known to be highly resistant to stress corrosion cracking. Synergies between the different methods are noted and the importance of a multi-disciplinary approach to input parameter development is underscored. A key conclusion is that the three methods are equally suitable for estimating failure frequencies. In any specific application, a selection of the most practical or effective computational tool can be considered. The comparison of alternative models confirms and helps to gain confidence in the computed failure frequency estimates. The study was part of a coordinated research project organized by the International Atomic Energy Agency.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

The present and future of QCD

This White Paper presents an overview of the current status and future perspective of QCD research, based on the community inputs and scientific conclusions from the 2022 Hot and Cold QCD Town Meeting. We present the This White Paper presents an overview of the current status and future perspective of QCD research, based on the community inputs and scientific conclusions from the 2022 Hot and Cold QCD Town Meeting. We present the progress made in the last decade toward a deep understanding of both the fundamental structure of the sub-atomic matter of nucleon and nucleus in cold QCD, and the hot QCD matter in heavy ion collisions. We identify key questions of QCD research and plausible paths to obtaining answers to those questions in the near future, hence defining priorities of our research over the coming decades.progress made in the last decade toward a deep understanding of both the fundamental structure of the sub-atomic matter of nucleon and nucleus in cold QCD, and the hot QCD matter in heavy ion collisions. We identify key questions of QCD research and plausible paths to obtaining answers to those questions in the near future, hence defining priorities of our research over the coming decades.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Influence of turbulence intensity on vortex pattern for a rigid cylinder with turbulence stimulation in flow induced oscillations

The effect of ambient turbulence intensity on the flow induced oscillations of rigid circular cylinders with symmetric and asymmetric local turbulence stimulation is studied. Cylinders oscillate in one degree of freedom transversely to a steady uniform flow. Two-dimensional unsteady Reynolds-Average Navier-Stokes equations with the Spalart-Allmaras turbulence model are used to solve the problem numerically. Three freestream turbulence intensity values (0.2%, 1%, 5%) are used to study the influence of turbulence intensity on vortex pattern. Simulation results are compared with experimental data measured in the Marine Renewable Energy Laboratory of the University of Michigan in the range of 30,000 ≤ Re ≤ 110,000. The amplitude ratio, lift coefficient, vortex modes, and the interactions between vortices and cylinders are observed and discussed. In conclusion, major conclusions are: (a) Vortex patterns strongly depend on the freestream ambient turbulence intensity. (b) Low turbulence intensity can generate multi-vortex patterns at high Re. (c) High turbulence intensity results in fewer separations of a shed vortex into multiple vortices inducing emergence of elongated vortex patterns.

42 ENGINEERING↗

Impact of recent ENDF nuclear data update, high initial enrichment and high burnup fuel on critical experiments applicability determination via the integral index c k for burnup credit validation

In 2012, NUREG/CR-7109 reported on the validation of burnup credit calculations involving major and minor actinides and major fission products which was investigated for pressurized and boiling water reactor (PWR and BWR) fuel enrichments up to 5 wt% 235 U and assembly-average burnups up to 60 GWd/MTU. Recently, there has been interest in increasing the maximum enrichment used in PWR fuel as high as 8 wt% 235 U and correspondingly increasing the maximum assembly-average burnups to approximately 75 GWd/MTU. These proposed increases in enrichment and burnup necessitate reinvestigation of the validation basis for k eff calculations for this expanded application space. Additionally, the 2012 study was performed by using the Evaluated Nuclear Data File (ENDF)/B-VII.0 nuclear data with the SCALE 6 covariance library, and the effects of using the newly released ENDF/B-VII.1 and ENDF/B-VIII.0 nuclear data and covariance libraries should be evaluated. In this work, published in NUREG/CR-7309 in 2025, the validation assessment was performed consistently with NUREG/CR-7109: modeling irradiated fuel assemblies in the Generic Burnup Credit (GBC)-32 cask defined in NUREG/CR-6747. The TSUNAMI-3D sequence was used to generate sensitivity data for the application model, and the data were compared with sensitivity data from select benchmark models. The integral parameter c k is the metric of similarity used in this study and is consistent with NUREG/CR-7109, where a c k value in excess of 0.8 indicates sufficient similarity for use in validation. A new set of benchmark experiments with sensitivity data has been assembled for this effort. The number of experiments with available sensitivity data is now 2,104, compared to 474 in NUREG/CR-7109. This increase was facilitated by the efforts of the Nuclear Energy Agency to generate sensitivity data for a majority of the experiments in the International Criticality Safety Benchmark Evaluation Project (ICSBEP) Handbook to supplement the data available in the Oak Ridge National Laboratory (ORNL) Verified, Archived Library of Inputs and Data (VALID). The complete set of benchmarks considered here includes experiments for low-enriched uranium (LEU), intermediate enriched uranium (IEU), and a mixture of uranium and plutonium (MIX) from the ICSBEP Handbook and VALID, as well as ORNL models of the Haut Taux de Combustion (HTC) experiments and other potentially relevant models not included in VALID. The updated similarity study shows that none of the extended burnup and higher enrichment combinations considered show a significant decrease in the number of potentially applicable experiments, meaning sufficient critical experiments exist for the validation of BUC criticality safety calculations, with initial enrichments up to 8 wt% 235 U and burnups up to 80 GWd/MTU. Additionally, both the ENDF/B-VII.1 and ENDF/B-VIII.0 nuclear data libraries can be used for validation since the number of critical experiments applicable for validation increases for most cases with the most recent nuclear data compared to the previous one. As in previous BUC validation studies, the French HTC experiments are the most similar in a majority of the application cases studied, especially from representative discharge burnups ranging from 40 to 80 GWd/MTU. In conclusion, these results match the conclusions presented in NUREG/CR-7109 regarding validation of the primary actinides in BUC analyses.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Flue Gas Desulfurization Wastewater Composition and Implications for Regulatory and Treatment Train Design

The U.S. Environmental Protection Agency is currently revising its regulations on trace element discharges from flue gas desulfurization (FGD) wastewater.<br>In this work, we expand a predictive model of trace element behavior at coal-fired power plants (CFPPs) to estimate the trace element concentration of FGD wastewater at the plant level. We demonstrate that variation in trace element concentrations in FGD wastewater can span several orders of magnitude and is a function of both coal rank and installed air pollution control devices. This conclusion suggests that the benefits and costs of FGD wastewater treatment for the median plant will poorly describe the actual benefits and costs over the full range of existing CFPPs.

Mauter, Meagan↗

Conformer-Dependent Chemistry: Experimental Product Branching of the Vinyl Alcohol + OH + O 2 Reaction

The concentration of formic acid in Earth's tropo-sphere is underestimated by detailed chemical models compared to field observations. Phototautomerization of acetaldehyde to its less stable tautomer vinyl alcohol, followed by the OH-initiated oxidation of vinyl alcohol, has been proposed as a missing source of formic acid that improves the agreement between models and field measurements. Theoretical investigations of the OH + vinyl alcohol reaction in excess O 2 conclude that OH addition to the alpha carbon of vinyl alcohol produces formaldehyde + formic acid + OH, whereas OH addition to the β site leads to glycoaldehyde + HO 2 . Furthermore, these studies predict that the conformeric structure of vinyl alcohol controls the reaction pathway, with the anti-conformer of vinyl alcohol promoting α OH addition, whereas the syn-conformer promotes β addition. However, the two theoretical studies reach different conclusions regarding which set of products dominate. We studied this reaction using time-resolved multiplexed photoionization mass spectrometry to quantify the product branching fractions. Our results, supported by a detailed kinetic model, conclude that the glycoaldehyde product channel (arising mostly from syn-vinyl alcohol) dominates over formic acid production with a 3.6:1.0 branching ratio. Additionally, this result supports the conclusion of Lei et al. that conformer-dependent hydrogen bonding at the transition state for OH-addition controls the reaction outcome. As a result, tropospheric oxidation of vinyl alcohol creates less formic acid than recently thought, increasing again the discrepancy between models and field observations of Earth's formic acid budget.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Toward a Machine Learning Approach to Interpreting X-ray Spectra of Trace Impurities by Converting XANES to EXAFS

The fact that the photoabsorption spectrum of a material contains information about the atomic structure, commonly understood in terms of multiple scattering theory, is the basis of the popular extended X-ray absorption spectroscopy (EXAFS) technique. How much of the same structural information is present in other complementary spectroscopic signals is not obvious. Here we use a machine learning approach to demonstrate that within theoretical models that accurately predict the EXAFS signal, the extended near-edge region does indeed contain the EXAFS-accessible structural information. We do this by exhibiting deep operator neural networks (DeepONets) that have learned the relationship between the extended and near edge portions of the X-ray absorption spectrum to predict the former from the latter. We find that we can accurately predict the EXAFS spectrum between 6 and 14 Å –1 from the first 6 Å –1 (≈100 eV) of the absorption spectrum of Cu 2 + substitutional defects in the Fe 3+ mineral hematite (α-Fe 2 O 3 ). This surprising finding implies that theoretical analyses of X-ray absorption spectra could be implemented that extract the same conclusions as high-quality EXAFS studies from spectra collected over a much smaller range of photon energies. This relaxes a host of experimental limitations related to the X-ray source and measurement sample, including collection time, minimum dopant concentration, source brilliance, and energy range. We describe the theoretical data sets and DeepONet construction and show that the resulting DeepONets produce EXAFS that recovers linear combination fits to experimental data with accuracy approaching the original ab initio calculations. We discuss the implications of our findings for minor constituent characterization and for understanding the information content of spectroscopic data more broadly, including how this approach might be applied to measured experimental spectra. In conclusion, to encourage similar efforts, the simulated X-ray spectra, machine learning, and fitting code are publicly available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

INBOUND APPOINTEE PUBLICATION Importance of Substrate-Particle Repulsion for Protein-Templated Assembly of Metal Nanoparticles

We study the protein-directed assembly of colloidal gold nanoparticles on de novo designed protein nanofiber templates. Using sequential assembly on glass substrates, we attach of positively-charged gold nanoparticles to protein nanofibers engineered to have a high density of negatively-charged surface residues. Using a combination of electron and optical microscopy, we measure the density of particle attachment and characterize binding specificity. By varying nanoparticle size and pH of the solution, we explore the importance of charge-dependent particle-fiber and particle-substrate interactions. We find an inverse correlation between particle size and attachment density to the protein nanofibers, attributed to the balance between size-dependent electrostatic particle-fiber attraction and particle-substrate repulsion. We show pH-dependent particle attachment density and binding specificity in relation to the protonation fraction of each assembly layer. Finally, we employ hyperspectral scattering microscopy to draw conclusions about particle density and interparticle spacings of optically-observable particle assemblies.

Guye, Kathryn N.↗

Coordinated Cation Transport in Ti 3 C 2 T x MXene Membranes

Membrane nanofiltration is an attractive strategy for the selective recovery of high-demand metals from wastewater and brine. Effective sieving of ions in aqueous environments will require precise control over membranes’ nanochannel size and chemistry. Ti 3 C 2 T x MXene is an environmentally stable 2D material that can be processed into laminar membranes containing nanoscale interlayer spaces. The MXene interlayer environment depends on the ion species and amount of water intercalated between MXene sheets, and it is the major factor governing permeation and selectivity through MXene membranes. Coordinated ion–ion and ion-interlayer dynamics in the presence of complex mixtures can impact ion permeability and selectivity. Herein, we observe strong competitive effects between different cations (Li + , Na + , and Ca 2+ ) in binary mixtures, resulting in reduced selectivity when compared with single-salt permeability ratios. X-ray diffraction, molecular dynamics, and density functional theory simulations support the conclusion that cations with stronger attraction to MXene flakes can preferentially occupy the MXene nanochannels and hinder other ions via charge or size exclusion. In conclusion, elucidation of ion transport behavior in MXene under complex conditions will allow for more rational design of efficient ion-sieving membranes.

2D Materials↗

How to Minimize Faradaic Efficiency Error in Electrochemical CO 2 Reduction for Gas Products

Faradaic efficiency (FE) is an important metric for evaluating electrochemical processes, such as carbon dioxide reduction, that is often used for performance comparisons. Although the equation to calculate FE is well-known, details needed to yield accurate values are often overlooked, potentially leading to errors exceeding 100%. Avoiding any errors is crucial for drawing correct conclusions, especially during a catalysis optimization process. Factors with high potential for FE errors include incorrect mass flow rates and temperature values, imprecise gas chromatography calibrations, and uncorrected gas viscosities, while factors with less potential are also identified. In conclusion, this manuscript presents FE calculation guidelines intended for both newcomers and experts in the field of electrochemical fuel production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Minimal Information Set To Enable Verifiable Theoretical Battery Research

Batteries are an enabling technology for addressing sustainability through the electrification of various forms of transportation (1) and grid storage. (2) Batteries are truly multi-scale, multi-physics devices, and accordingly various theoretical descriptions exist to understand their behavior (3-5) ranging from atomistic details to techno-economic trends. As we explore advanced battery chemistries (6,7) or previously inaccessible aspects of existing ones, (8-10) new theories are required to drive decisions. (11-13) The decisions are influenced by the limitations of the underlying theory. Advanced theories used to understand battery phenomena are complicated and require substantial effort to reproduce. However, such constraints should not limit the insights from these theories. We can strive to make the theoretical research verifiable such that any battery stakeholder can assess the veracity of new theories, sophisticated simulations or elaborate analyses. We distinguish verifiability, which amounts to “Can I trust the results, conclusions and insights and identify the context where they are relevant?”, from reproducibility, which ensures “Would I get the same results if I followed the same steps?” With this motivation, we propose a checklist to guide future reports of theoretical battery research in Table 1. We hereafter discuss our thoughts leading to this and how it helps to consistently document necessary details while allowing complete freedom for creativity of individual researchers. Given the differences between experimental and theoretical studies, the proposed checklist differs from its experimental counterparts. (14,15) This checklist covers all flavors of theoretical battery research, ranging from atomic/molecular calculations (16-19) to mesoscale (20,21) and continuum-scale interactions, (9,22) and techno-economic analysis. (23,24) Finally, as more and more experimental studies analyze raw data, (25) we feel this checklist would be broadly relevant.

25 ENERGY STORAGE↗

Solvent-Free Melt-Processed Cathode Mitigates Li Anode Instability in Polymer-Based Solid-State Batteries

Solvent-free manufacturing of battery components is a promising alternative to traditional slurry processing for reducing the cost and environmental impact. In this work, we used twin-screw melt extrusion to fabricate a polymer-based high voltage composite cathode. The melt-processed cathode is dense (near zero porosity) and thick (65 μm) and has high active material loading (80 wt %). The active particles are distributed uniformly throughout the melt-processed cathode, unlike the traditional slurry-cast cathode, which exhibits inhomogeneous particle distribution. In the melt-processed cathode, polymer and carbon form separate phases, whereas in the slurry-cast cathode they blend into a single phase. Due to these structural differences, the melt-processed cathode shows smooth charge–discharge profiles, while the slurry-cast cathode shows noisy charging and soft-shorting behavior. In conclusion, this work highlights that twin-screw extrusion as a scalable, solvent-free manufacturing method is advantageous in producing uniform cathodes, which mitigates anode instability.

25 ENERGY STORAGE↗

Observed Relationships Between Cloud Droplet Effective Radius and Biogenic Gas Concentrations in Summertime Marine Stratocumulus Over the Eastern North Atlantic

Abstract Biogenic gases are a prominent component of the summertime marine boundary layer (MBL) over the Eastern North Atlantic. One of these gases, dimethyl sulfide (DMS), can produce sulfate cloud condensation nuclei (CCN) that, in theory, can brighten clouds through photolysis, and produces a reaction product, methane sulfonic acid (MSA). It is also possible that DMS can interact with sea‐salt or other marine aerosols changing their CCN activation spectrum, which could also modify cloud microphysical structure. Data collected aboard the G1 aircraft during the Aerosol Cloud Experiment Eastern North Atlantic (ACE‐ENA) in well‐mixed and decoupled marine boundary layers (MBLs) were used to examine relationships between the cloud droplet effective radii, , and the concentrations of DMS and MSA in constant cloud liquid water content (LWC) bins. A weak but statistically significant negative correlation was observed between CCN concentration and in most LWC bins, regardless of the source of the CCN, while a weak but statistically significant positive correlation between and DMS was observed. No correlation between the cloud droplet number concentration and DMS was found. The presence of MSA indicated that DMS‐to‐sulfate photolysis was likely occurring, but data sparsity prevented a statistically significant conclusion regarding the relationship between MSA and . Data sparsity in decoupled conditions also prevented statistically significant conclusions. To properly address biogenic gas impacts on cloud microphysics, it is recommended that aircraft data be supplemented by long‐term biogenic gas measurements at the surface in marine locations with appropriate remote and in‐situ cloud sensing capabilities, and the analysis limited to well‐mixed MBL's.

54 ENVIRONMENTAL SCIENCES↗

Pyrocumulonimbus Events Over British Columbia in 2017: An Ensemble Model Study of Parameter Sensitivities and Climate Impacts of Wildfire Smoke in the Stratosphere

Abstract The Pyrocumulonimbus (pyroCb) events over British Columbia in 2017 were observed in the lower stratosphere for about 8–10 months after the smoke injections. Several previous studies used global climate models to investigate the physical parameters for the 2017 pyroCb events, but the conclusions show strong model dependency. In this study, we use the Energy Exascale Earth System Model (E3SM) and complete an ensemble of runs exploring three injection parameters: smoke aerosol mass, the percentage of black carbon within the smoke aerosols, and plume injection height. Additionally, we consider the heterogeneous reaction of ozone and primary organic matter. According to the satellite daily observed aerosol optical depth (AOD), we find that the best ensemble member is the simulation with 0.4 Tg of smoke, 3% of which is black carbon, a 13.5 km smoke injection height, and a 10 −5 probability factor of the heterogeneous reaction. Besides AOD, we examine the ensemble score based on the metrics used in previous studies: the metrics of the extinction coefficient at 18 km altitude and the maximum plume height. The conclusion of the best estimate of the injection parameters for 2017 pyroCb events shows strong not only model but also evaluation metric dependency. We use the Random Forest machine learning technique to quantify the relative importance of each parameter in accurately simulating the 2017 pyroCb events and find that the injection height is the most critical feature, no matter which metric is used to score the ensemble members.

54 ENVIRONMENTAL SCIENCES↗

Spin-orbit-controlled metal–insulator transition in Sr 2 IrO 4

In the context of correlated insulators, where electron–electron interactions (U) drive the localization of charge carriers, the metal–insulator transition is described as either bandwidth- or filling-controlled. Motivated by the challenge of the insulating phase in Sr 2 IrO 4 , a new class of correlated insulators has been proposed, in which spin–orbit coupling (SOC) is believed to renormalize the bandwidth of the half-filled j eff = 1/2 doublet, allowing a modest U to induce a charge-localized phase. Although this framework has been tacitly assumed, a thorough characterization of the ground state has been elusive. Furthermore, direct evidence for the role of SOC in stabilizing the insulating state has not been established, because previous attempts at revealing the role of SOC have been hindered by concurrently occurring changes to the filling. Here, we overcome this challenge by employing multiple substituents that introduce well-defined changes to the signatures of SOC and carrier concentration in the electronic structure, as well as a new methodology that allows us to monitor SOC directly. Specifically, we study Sr 2 Ir 1-x T x O 4 (T = Ru, Rh) by angle-resolved photoemission spectroscopy, combined with ab initio and supercell tight-binding calculations. This allows us to distinguish relativistic and filling effects, thereby establishing conclusively the central role of SOC in stabilizing the insulating state of Sr 2 IrO 4 . Most importantly, we estimate the critical value for SOC in this system to be λ c = 0.42 ± 0.01 eV, and provide the first demonstration of a spin–orbit-controlled metal–insulator transition.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

The importance of trait selection in ecology

Two recent publications have explored the importance of roots for understanding plant form and function but reached opposite conclusions on the basis of largely overlapping data. Carmona et al. concluded that their results “do not confirm the strong covariation between leaf and fine-root traits predicted by the plant economics spectrum hypothesis”. By contrast, Weigelt et al. concluded that “key leaf and fine-root traits were aligned along the expected [fast–slow] ‘conservation’ gradient of plant economic investment”. Furthermore, here we reflect on the causes for the apparent discrepancies of these studies and show that the rationale behind trait selection is vital for the conclusions.

59 BASIC BIOLOGICAL SCIENCES↗