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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Enhancing Post-Irradiation Examination (PIE) Efficiency with High-Throughput Experiments

Nuclear materials testing is essential for understanding changes in reactor environments, but traditional methods are costly and time-consuming. High-Throughput Experimentation (HTE) enables rapid screening and optimization of material properties by significantly increasing the number of specimens in the experiment. In this work, HTE methods were employed to irradiate novel materials at the Advanced Test Reactor (ATR) at Idaho National Laboratory. A total of 367 sub-sized tensile specimens were irradiated using the standard capsule design. To facilitate HTE, automated systems such as the Automated Mechanical Testing System were implemented for mechanical testing within hot cell environments, thereby reducing the need for manual interaction with hot cell manipulators and significantly lowering both the cost and duration of experiments. Digital image correlation (DIC) was used to measure displacement during mechanical testing, providing precise, non-contact measurement capabilities. The methodologies developed in this research will support the advancement of HTE techniques for future nuclear materials testing experiments at ATR. This approach allows for more efficient and cost-effective evaluation of new materials, ultimately leading to improved reactor performance, enhanced safety, and extended longevity within the nuclear industry.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Evaluating Probability of Containment Effectiveness at a GCS Sites using integrated assessment modeling approach with Bayesian decision Networks

Improved scientific and engineering understanding of the behavior of geologic CO2 storage together with established regulatory framework and incentive structures raise the prospects for accelerated, large-scale deployment of this greenhouse gas emissions reduction approach. Incentive structures call for the establishment of appropriate verification and accounting approaches to support claims of the integrity of a geologic storage complex and to justify taking credit for long-term storage. In this study, we present a framework for assessing the probability of containment effectiveness over the lifetime of a geologic carbon storage site (e.g., after 70 years of injection and post-injection site performance) using forward stochastic model realizations based on site characterization data and using a monitoring-informed Bayesian network based on hypothetical detectability from surface seismic surveys over the site injection and post-injection phases. The National Risk Assessment Partnership’s open-source Integrated Assessment Model (NRAP-Open-IAM) was utilized to develop an ensemble of 10,000 a priori stochastic forecasts of CO2 containment. Those simulations were used to train the Bayesian network model to estimate the prior probabilities of the CO2 leakage mass into overlying, monitorable aquifers considering the uncertainties in the reservoir properties, permeability of potentially leaky wells and the overlying aquifers. The conditional probabilities in the Bayesian network were either learned from the NRAP-Open-IAM simulations or derived from the predefined detection thresholds for the monitoring method. Observations obtained from monitoring, over time during the site operation phases were then used to generate updated posterior probabilities of containment (and any loss from containment) in the Bayesian network by propagating the prior probabilities through the conditional probabilities. We demonstrate how to construct and use the Bayesian network for verifying the long-term storage complex effectiveness informed by monitoring based on the NRAP-Open-IAM simulations previously developed for the FutureGen 2.0 site. This approach may have relevance for stake holders to demonstrate secure geologic storage, provide a defensible, probabilistic approach to claim credit for geologic storage, and to estimate the likelihood that any fraction of the claimed credit may need to be refunded to the creditor based on available monitoring information.

Bayesian network, Risk assessment, Monitoring, car↗
DOE OSTI2021

SWAT model application for evaluating agricultural conservation practice effectiveness in reducing phosphorous loss from the Western Lake Erie Basin

Lake Erie is threatened by eutrophication and harmful algal blooms due to excess nutrient loading from agricultural sources. Agricultural conservation practices (ACPs) have been developed and implemented to reduce nutrient losses but estimating ACP effectiveness is challenging. The Soil and Water Assessment Tool (SWAT) has been used to investigate ACP effectiveness for water quality improvement. Many SWAT applications have been developed by different investigators to evaluate ACP effectiveness for reducing nutrient, particularly phosphorus (P), loading in the agriculturally-dominated Western Lake Erie Basin (WLEB). Our objective is to establish what has been achieved by past modeling research and make suggestions for future applications and improvements. We synthesized the findings of 28 SWAT modeling studies within the WLEB. Models generally performed satisfactorily against accepted criteria for streamflow and sediment, but performance for P loads, like soluble reactive P, was mostly “unsatisfactory”. The “unsatisfactory” performance maybe due to imperfections and idealizations in model formulations and/or parameterization. Thus, simulations of P transport and transformation processes need improvement. In addition, model parameter selection is the key part of model set-up. Most SWAT modeling studies used default values during initial set-up, then performed calibration and validation. It was found that the calibrated P related parameter values varied widely across different studies, even within the same watershed with some values unrealistic for the study areas. The phenomena of different combinations of model parameters producing similar outputs indicates equifinality. Equifinality in the baseline model may impact results when ACPs are incorporated. Furthermore, the unrealistic values used in ACP assessment undermine the credibility of ACP effectiveness. Future model applications should try to re-examine the calibrated P parameters and make sure they are realistic for the study area as well as reduce equifinality by constraining the model with characterization of watershed conditions, better understanding of hydrologic processes, and parameter values based on real-world observations. As a result, future model applications should focus on improving P transport and transformation processes, using measured watershed characteristics for parameterization, and improving reflections of climate change, which could result in more accurate assessments of ACP effectiveness to meet targeted goals.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

A Spatially Explicit Individual-Based Modeling Approach to Evaluate the Cumulative Effects of Wind Energy Development on the Greater Sage-Grouse: Sensitivity Analysis and Validation of Key Parameters

To address the need for an approach to evaluate cumulative ecological impacts of wind energy development, particularly those on critical wildlife habitats and species, the authors developed a proof-of-concept, landscape-based, spatially explicit individual-based modeling (IBM) framework for populations of the greater sage-grouse (Centrocercus urophasianus) in Albany County, Wyoming, based on published and other available information on the life history of the species. This sage-grouse IBM estimates the spatial and temporal movements of sage-grouse based on modeled effects of habitat characteristics and developments on sage-grouse condition, survivorship, and reproduction. After completing the initial version of the model, we conducted a series of sensitivity analyses of key model parameters and validation of lek occurrences and spatial distributions to better understand performance of the model relative to observed values of important life history characteristics. The parameter sensitivity analysis was conducted as a series of one-factor-at-a-time tests in which the values of selected parameters were individually varied to evaluate the corresponding effects on model output. We examined the model’s response to changes in parameter values to gain insight into the overall robustness of the model, identify key driver parameters, and initiate qualitative validation. Five functions selected for sensitivity analyses were (1) the rate of change in body condition in relationship to habitat suitability index (HSI) of occupied habitat (condition change rate), (2) the effect of competition between individuals with overlapping home ranges expressed as a percentage reduction in HSI (competition factor), (3) value of condition at which survivorship probability is equal to zero (zero survivorship condition), (4) the relationship between female body condition and clutch size, and (5) the relationship between female body condition and nest success. We varied the parameter values to be tested for the sensitivity analysis around the original value used in the model (i.e., tested values were higher and lower than the model’s original value) to examine the effect of this variation on the predicted output of the model. Model outputs evaluated in the sensitivity analysis included (1) predicted age-class distribution (as measured by the percentage of immature individuals within the population); (2) predicted sex ratio; (3) predicted age-sex class distribution (percent of population in each of six age-sex classes, i.e., male and female juveniles, yearlings, and adults); (4) lifespan; (5) population size; and (6) spatial distribution. Of the five parameters analyzed, condition change rate, survivorship, clutch size, and nest success did not substantially affect any of the evaluated model outputs. For the predicted age-class distribution, the percentage of immature individuals predicted by the model for these four parameters ranged from 61.9% to 65.0%, which was reasonable with respect to the reference values of 51.4 to 57.8% in published studies. The ratio of females to males ranged from 1.09 to 1.14, which was comparable to the reference values of 1.2 to 3.0 presented in an existing study. The predicted mean lifespan ranged from 1.62 to 1.74 years, which appears to be reasonable with respect to the reference values of 0.9 to 1.1 years for sharp-tail grouse and greater prairie chickens presented by published studies. The predicted population size ranged from 1,877 to 3,140. This prediction would be reasonable with respect to our estimate of 5,000 yearlings and adults, which was based on the USFWS estimate for the state of Wyoming scaled to the number of leks in the county. The predicted spatial distribution was not substantially affected by the parameter values examined. In our sensitivity analyses, the only tested parameter that had a noticeable effect on model output was competition factor. Over the range of values tested for this parameter, predicted population size exhibited the largest range (from 1,833 to 4,737) of all parameters tested. As the competition factor increased, the predicted population size decreased. This reflects the effect competition had on the number of individuals that could co occur in high-quality habitat patches. Despite this apparently significant effect, the range of values appears to be reasonable with respect to our estimate of 5,000 yearlings and adults, which was based on the USFWS estimate for the state of Wyoming scaled to the number of leks in the county.

17 WIND ENERGY↗
DOE OSTI2024

An Evaluation of the Effect of Network Cost Optimization for Leadership Class Supercomputers

Dragonfly-based networks are an extensively deployed network topology in large-scale high-performance computing due to their cost-effectiveness and efficiency. The US will soon have three Exascale supercomputers for leadership class workloads deployed using dragonfly networks. Compared to indirect networks of similar scale, the dragonfly network has considerably reduced cable lengths, cable counts, and switch counts, resulting in significant network cost savings for a given system size, however, these cost reductions result in reduced global minimal paths and more challenging routing. Additionally, large scale dragonfly networks often require a taper at the global link level, resulting in less bisection bandwidth than is achievable in other traditional non-blocking topologies of equivalent scale. While dragonfly networks have been extensively studied, they have yet to be fully evaluated in an extreme scale (i.e., exascale) system that targets capability workloads. In this paper, we present the results of the first large scale evaluation of a dragonfly network on an exascale system (Frontier) and compare its behavior to a similar scale fat-tree network on a previous generation TOP500 system (Summit). This evaluation aims to determine the effect of network cost optimizations by measuring a tapered topology’s impact on capability workloads. Our evaluation is based on a collection of synthetic microbenchmarks, mini-apps, and full scale applications. It compares the scaling efficiencies of each benchmark between the dragonfly-based Frontier and the fat-tree-based Summit systems. Our results show that a dragonfly network is $\sim \mathbf{3 0 \%}$ more cost efficient than a fat-tree topology, which amortizes to $\sim 3 \%$ of an exascale system cost. Furthermore, while tapered dragonfly networks impose significant tradeoffs, the impacts are not as broad as initially thought and are mostly seen in applications with global communication patterns, particularly all-to-all (e.g., FFT-based algorithms), but also local communication patterns (e.g., nearest-neighbor algorithms) that are sensitive to network performance variability.

Khan, Awais↗
DOE OSTI2021

Pionless effective field theory evaluation of nuclear polarizability in muonic deuterium

In this paper, we calculate the longitudinal structure function of the deuteron up through next-to-next-to-leading order in the framework of pionless effective field theory. We use these results to compute the two-photon polarizability contribution to Lamb shift in muonic deuterium, which can be utilized to extract the nuclear charge radius of the deuteron. We present analytical expressions order-by-order for the relevant transition matrix elements and the longitudinal structure function, and we give numerical results for the corresponding contributions to the Lamb shift. We also discuss the impact of relativistic and other higher-order effects. We find agreement with previous calculations and explain the accuracy of our calculation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Quasiclassical evaluation of gluon saturation induced helicity effects

At sub-eikonal order in the high-energy limit, helicity dependences are generally contained in the transverse components of the gluon field. In the gluon saturation regime, novel helicity effects arise from the nonlinear interaction between the eikonal-order longitudinal gluon field and the sub-eikonal-order transverse gluon field. We derive this saturation induced helicity-dependent field both by solving the classical Yang-Mills equations and through direct diagrammatic calculations. Our analysis shows that the saturation induced helicity effect is intrinsically a two-particle (or multiparticle) correlation effect, rather than a single-particle distribution effect. Furthermore, we evaluate this effect in the context of double-spin asymmetry for incoherent diffractive dijet production in longitudinally polarized electron-nucleus collisions, using a simplified helicity-extended McLerran-Venugopalan model. We find that the saturation induced helicity effect further suppresses the back-to-back peak in the dijet azimuthal angle correlation, with a magnitude comparable to that of the direct helicity effect. This gluon saturation induced helicity effect may offer a novel avenue to probe gluon saturation in polarized collisions. Published by the American Physical Society 2025

Li, Ming (ORCID:0000000195509691)↗
DOE OSTI2022

Report Series: Evaluation, Finding Of Effect, And Mitigation Documentation For Building 23-109, Mercury, Area 23, Nevada National Security Site, Nye County, Nevada

The U.S. Department of Energy (DOE) National Nuclear Security Administration Nevada Field Office (NNSA/NFO) plans to demolish Building 23-109, the Mercury Fire Station/Maintenance/Housing Office (Nevada State Historic Preservation Office [SHPO] Resource No. B15235) at the Nevada National Security Site (NNSS) in Nye County, Nevada. The NNSA/NFO is implementing a long-term project to modernize the town of Mercury for future mission needs. The project is considered an undertaking subject to review under Title 54 of United States Code (USC) § 306108, commonly known as Section 106 of the National Historic Preservation Act, Title 54 USC § 300101, et seq., and its implementing regulations, Title 36 of the Code of Federal Regulations (36 CFR) Part 800. In 2018, Desert Research Institute (DRI) completed an architectural survey of the town of Mercury. This effort resulted in the identification, recordation, and evaluation of the Mercury Historic District (MHD, SHPO Resource No. D230), including the identification of its contributing elements (Reno et al. 2018). The MHD was recommended eligible for listing in the National Register of Historic Places (NRHP, National Register) under the Secretary of the Interior’s (SOI) Significance Criteria A and C, as defined in 36 CFR Part 60.4, as a significant concentration of buildings and structures with a direct and important association with Cold War-era nuclear testing from 1951 through 1992. It has not been evaluated under Criteria B and D to date. As part of a larger modernization program for Mercury, the NNSA/NFO and the SHPO executed the 2018 Programmatic Agreement between the National Nuclear Security Administration Nevada Field Office and the Nevada State Historic Preservation Officer regarding Modernization and Operational Maintenance of the Nevada National Security Site, at Mercury in Nye County, Nevada (Mercury PA). The Mercury PA includes streamlined Section 106 procedures for undertakings in the MHD based on contributing element categories. Building 23-109 is identified in Appendix C of the Mercury PA as a Category I contributing element, indicating that it might be individually eligible for the NRHP. It is a historic property for the purposes of Section 106 compliance and subject to the stipulations of the Mercury PA. Per Stipulation VI of the Mercury PA, when the Area of Potential Effect (APE) for an undertaking includes Category I elements, the NNSA/NFO must evaluate the Category I elements for individual NRHP eligibility under all of the SOI Significance Criteria prior to initiating any activity that may affect the elements. The purpose of this report is to evaluate Building 23-109 as a potential individually eligible historic property in fulfillment of Stipulation VI of the Mercury PA. The evaluation detailed herein concludes that Building 23-109 is not individually eligible for listing in the NRHP. Although it retains some aspects of integrity and continues to contribute to the MHD, it is not individually significant under any of the SOI Significance Criteria.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Report Series: Evaluation, Finding Of Effect, And Mitigation Documentation For Building 23-113, Mercury, Area 23, Nevada National Security Site, Nye County, Nevada

The U.S. Department of Energy (DOE) National Nuclear Security Administration Nevada Field Office (NNSA/NFO) plans to demolish Building 23-113 in Mercury (Nevada State Historic Preservation Office [SHPO] Resource No. B15236), which is on the Nevada National Security Site (NNSS) in Nye County, Nevada. Demolition of Building 23-113 is part of the long-term project to modernize the town of Mercury on the NNSS for future mission needs. The project is considered an undertaking subject to review under Title 54 of United States Code (USC) § 306108, commonly known as Section 106 of the National Historic Preservation Act, Title 54 USC § 300101, et seq., and its implementing regulations, Title 36 of the Code of Federal Regulations (36 CFR) Part 800. In 2018, Desert Research Institute (DRI) completed an architectural survey of the town of Mercury. This effort resulted in the identification, recordation, and evaluation of the Mercury Historic District (MHD, SHPO Resource No. D230), including the identification of its contributing elements (Reno et al. 2018). The MHD was recommended eligible for listing in the National Register of Historic Places (NRHP, National Register) under the Secretary of the Interior’s (SOI) Significance Criteria A and C, as defined in 36 CFR Part 60.4, as a significant concentration of buildings and structures with a direct and important association with Cold War-era nuclear testing from 1951 through 1992. It has not been evaluated under Criteria B and D to date. As part of a larger modernization program for Mercury, the NNSA/NFO and the SHPO executed the 2018 Programmatic Agreement between the National Nuclear Security Administration Nevada Field Office and the Nevada State Historic Preservation Officer regarding Modernization and Operational Maintenance of the Nevada National Security Site, at Mercury in Nye County, Nevada (the Mercury PA). The Mercury PA includes streamlined Section 106 procedures for undertakings in the MHD based on contributing element categories. Building 23-113 is identified in Appendix C of the Mercury PA as a Category I contributing element, indicating that it might be individually eligible for the NRHP. It is a historic property for the purposes of Section 106 compliance and subject to the stipulations of the Mercury PA. Per Stipulation VI of the Mercury PA, when the Area of Potential Effect (APE) for an undertaking includes Category I elements, the NNSA/NFO must evaluate the Category I elements for individual NRHP eligibility under all of the SOI Significance Criteria prior to initiating any activity that may affect the elements. Therefore, the purpose of this report is to evaluate Building 23-113 as a potential individually eligible historic property in fulfillment of Stipulation VI of the Mercury PA. The evaluation detailed herein concludes that although Building 23-113 is significant at the local level for its important role as a recreational facility on the NNSS, the building lacks sufficient integrity to convey its significance. It is not individually eligible for listing in the NRHP at any level. The building remains eligible as a contributing element to the MHD.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Report Series: Evaluation, Finding of Effect, and Mitigation Documentation for the Main Gate (23-GS100), Mercury, Area 23, Nevada National Security Site, Nye County, Nevada

The U.S. Department of Energy (DOE) National Nuclear Security Administration Nevada Field Office (NNSA/NFO) plans to replace the existing guard shack at the Main Gate (23-GS100, Nevada State Historic Preservation Office [SHPO] Resource No. S1758) to the Nevada National Security Site (NNSS) in Nye County, Nevada. The purpose of the project is to improve security. The project is considered an undertaking subject to review under Title 54 of United States Code (USC) § 306108, commonly known as Section 106 of the National Historic Preservation Act, Title 54 USC § 300101, et seq., and its implementing regulations, Title 36 of the Code of Federal Regulations (36 CFR) Part 800. In 2018, Desert Research Institute (DRI) completed an architectural survey of the town of Mercury. This effort resulted in the identification, recordation, and evaluation of the Mercury Historic District (MHD, SHPO Resource No. D230), including the identification of its contributing elements (Reno et al. 2018). The MHD was recommended eligible for listing in the National Register of Historic Places (NRHP, National Register) under the Secretary of the Interior’s (SOI) Significance Criteria A and C, as defined in 36 CFR Part 60.4, as a significant concentration of buildings and structures with a direct and important association with Cold War-era nuclear testing from 1951 through 1992. It has not been evaluated under Criteria B and D to date. As part of a larger modernization program for Mercury, the NNSA/NFO and the SHPO executed the 2018 Programmatic Agreement between the National Nuclear Security Administration Nevada Field Office and the Nevada State Historic Preservation Officer regarding Modernization and Operational Maintenance of the Nevada National Security Site, at Mercury in Nye County, Nevada (Mercury PA). The Mercury PA includes streamlined Section 106 procedures for undertakings in the MHD based on contributing element categories. The Main Gate is identified in Appendix C of the Mercury PA as a Category I contributing element, indicating that it might be individually eligible for the NRHP. It is a historic property for the purposes of Section 106 compliance and subject to the stipulations of the Mercury PA. Per Stipulation VI of the Mercury PA, when the Area of Potential Effect (APE) for an undertaking includes Category I elements, the NNSA/NFO must evaluate the Category I elements for individual NRHP eligibility under all of the SOI Significance Criteria, prior to initiating any activity that may affect the elements. Thus, the purpose of this report is to evaluate the Main Gate as a potential individually eligible historic property in fulfillment of Stipulation VI of the Mercury PA. The evaluation detailed herein concludes that the Main Gate is individually eligible for listing in the NRHP under SOI Significance Criterion A at the national level of significance for its direct, important association with Cold War-era nuclear testing from 1965 (the date the current Main Gate was constructed) through 1992 (when critical nuclear testing on the NNSS ceased).

23-GS100↗
DOE OSTI2021

Laboratory Evaluation to Increase Effectiveness of Field-Scale Soil Flushing in the Hanford 100 Areas

This laboratory study was initiated to develop an improved technical understanding of the key controlling geochemical and physical processes of mobilizing residual Cr(VI) in Hanford sediments to provide increased effectiveness in soil flushing activities planned for Hanford 100 Areas. This was accomplished by (1) quantifying Cr mass, release rate, and surface phase changes as Cr is leached from different Hanford sediments; (2) maximizing Cr leaching during soil flushing by evaluating different leach solutions and leach strategies; and (3) minimizing leaching of remaining residual Cr after soil flushing ends. To quantify geochemical controls on Cr leaching from sediments, sequential liquid extractions were used to identify aqueous, adsorbed, and solid Cr surface phases (precipitates or Cr incorporated into other phases) before and after water-saturated and unsaturated leach experiments with pH 8 artificial groundwater and with other amendment solutions. Changes in the Cr release rate from sediments were also correlated to changes in Cr surface phases. During unsaturated infiltration, water advection occurs primarily through larger pores, with less movement through smaller grain layers leading to a slower release of Cr trapped in smaller pores next to smaller grains. To quantify these physical controls on Cr leaching from sediments, 10 ft high 1-D infiltration experiments were conducted at differing leach solution application rates, and Cr leaching during application and subsequent residual water flow was quantified. Qualitative 2-D experiments were also conducted to evaluate surfactant addition to increase flow in low-permeability zones. Cr-contaminated Hanford sediments from the 100-H, 100-K, 100-D, and 200 East Areas exhibited a wide variety of leach behavior from rapid release of a small amount of Cr to fast (i.e., minutes) and slow (i.e., hours or more) release of high Cr. Sediments with low labile Cr (< 0.2 µg/g) exhibited fast Cr release but less overall release, and most (>95%) leached from the sediments within a few pore volumes in water-saturated columns. With nearly no sorption of chromate, aqueous and sorbed Cr (as chromate) were released quickly from sediment within the first few pore volumes, resulting in high leach concentrations, fast initial Cr release rates, and changes in pre- and post-leach extractions. In contrast, sediments with high labile Cr (0.2 to 20 µg/g) exhibited a combination of fast and slow Cr release due to multiple Cr surface phases contributing to Cr release from the sediment at different rates with greater overall release. This resulted in elevated Cr effluent concentrations even after dozens of pore volumes were leached. In addition, the Cr release rate decreased with increasing time during leaching. A decrease in labile Cr (aqueous Cr, adsorbed Cr, pH 5 acetate dissolved precipitates) in post-leach extractions compared to pre-leach extractions showed initial aqueous and adsorbed Cr release, followed by dissolution of high-solubility precipitates such as CaCrO 4 (if present), then slow dissolution of calcite that may contain some chromate and possibly BaCrO 4 . The labile Cr in all sediments correlated well with the Cr release rate (r 2 = 0.81). Labile Cr also correlated well with the leached mass in water-saturated columns (r 2 = 0.98), and therefore can be used for prediction of potential removal with flushing applications.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence

We evaluate the effect of electronic decoherence on intersystem crossing in the photodynamics of thioformaldehyde. First, we show that the state-averaged complete-active-space self-consistent field electronic structure calculations with a properly chosen active space of 12 active electrons in 10 active orbitals can predict the potential energy surfaces and the singlet–triplet spin–orbit couplings quite well for CH 2 S, and we use this method for direct dynamics by coherent switching with decay of mixing (CSDM). We obtain similar dynamical results with CSDM or by adding energy-based decoherence to trajectory surface hopping, with the population of triplet states tending to a small steady-state value over 500 fs. Without decoherence, the state populations calculated by the conventional trajectory surface hopping method or the semiclassical Ehrenfest method gradually increase. This difference shows that decoherence changes the nature of the results not just quantitatively but qualitatively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Evaluation of the Effect of Burnup Acceleration on UO 2 Microstructure Evolution

Accelerated fuel qualification (AFQ) is a methodology by which new nuclear fuels are developed in an accelerated time frame compared with historical fuel qualification approaches. AFQ generally relies on high-fidelity physics-based modeling and simulation tools to adequately describe fuel performance as well as on revolutionary methods to accelerate burnup accumulation and collect relevant data more quickly. This report summarizes the use of advanced fuel modeling and simulation tools to evaluate microstructures from commercially irradiated fuel and microstructures from proposed MiniFuel irradiations, in which burnup accumulation is accelerated while prototypic temperature conditions are maintained. In this milestone, we used the mesoscale fuel performance code MARMOT to model the evolution of irradiated UO 2 microstructures and their potential restructuring at high burnup. The simulation conditions were informed by BISON models of both commercially irradiated fuel and MiniFuel. A first set of simulations investigated the recrystallization behavior of fully dense microstructures and showed full recrystallization at burnups as low as 52 MWd/kgU at 950°C. However, these simulations did not account for the presence of fission gas bubbles (predicted by BISON). Therefore, a second set of simulations including fission gas bubbles was performed and indicated that at the lowest temperature considered (650°C), the porous UO 2 microstructures have the highest total Gibbs free energies and are likely to recrystallize earlier than higher temperature cases (800 and 950°C), which agrees with high-burnup fuel characterization data. The results also showed that at lower temperature (650°C), the total free energies of the PWR fuel and MiniFuel microstructures are not significantly different. However, at the highest temperature (950°C), MiniFuel microstructures have a lower free energy than that of the PWR fuel microstructure. The competing effects between the temperature-dependent grain nucleation rate and the reduction of the free energy of the microstructure at higher temperature as a result of diffusion indicated that restructuring may occur at even higher temperatures than those considered in this study. In addition to the microstructure evolution modeling efforts, the burnup gradient across a single fuel specimen was also considered. This evaluation was for the VXF-15 position of the High Flux Isotope Reactor (HFIR) using the code suite HFIRCON, which was developed to automate the workflow for evaluating targets and fuel as they are irradiated in HFIR. The burnup gradient evaluation showed a dependence on both the axial and radial locations within the specimen, with a maximum difference of 1.7 between the inner and outermost radial layers. This relationship was further supported by considering the fission product speciation with respect to location within the specimen, which showed a higher concentration of 239 Pu, 240 Pu, and 241 Pu on the outer radial locations of the specimen than the center. The findings of the burnup and speciation evaluation show that some amount of self-shielding is occurring in the specimen when irradiated in the high-flux environment of HFIR; however, this impact is more pronounced for natural uranium when compared to 6% enrichment due to the higher ratio of 238 U in the specimen. Further analyses are required to understand the sensitivity of this gradient to spatial mesh and enrichment of the specimen.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Deep-Learning-Derived Evaluation Metrics Enable Effective Benchmarking of Computational Tools for Phosphopeptide Identification

Tandem mass spectrometry (MS/MS)-based phosphoproteomics is a powerful technology for global phosphorylation analysis. However, applying four computational pipelines to a typical mass spectrometry (MS)-based phosphoproteomic dataset from a human cancer study, we observed a large discrepancy among the reported phosphopeptide identification and phosphosite localization results, underscoring a critical need for benchmarking. While efforts have been made to compare performance of computational pipelines using data from synthetic phosphopeptides, evaluations involving real application data have been largely limited to comparing the numbers of phosphopeptide identifications due to the lack of appropriate evaluation metrics. We investigated three deep learning-derived features as potential evaluation metrics: phosphosite probability, Delta RT and spectral similarity. Predicted phosphosite probability is computed by MusiteDeep, which provides high accuracy as previously reported; Delta RT is defined as the absolute retention time (RT) difference between RTs observed and predicted by AutoRT; and spectral similarity is defined as the Pearson’s correlation coefficient between spectra observed and predicted by pDeep2. Using a synthetic peptide dataset, we found that both Delta RT and spectral similarity provided excellent discrimination between correct and incorrect peptide-spectrum matches (PSMs) both when incorrect PSMs involved wrong peptide sequences and even when incorrect PSMs were caused by only incorrect phosphosite localization. Based on these results, we used all the three deep learning-derived features as evaluation metrics to compare different computational pipelines on diverse set of phosphoproteomic datasets and showed their utility in benchmarking performance of the pipelines. The benchmark metrics demonstrated in this study will enable users to select computational pipelines and parameters for routine analysis of phosphoproteomics data and will offer guidance for developers to improve computational methods.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Evaluating spectral cloud effective radius retrievals from the Enhanced MODIS Airborne Simulator (eMAS) during ORACLES

Satellite remote sensing retrievals of cloud effective radius (CER) are widely used for studies of aerosol–cloud interactions. Such retrievals, however, rely on forward radiative transfer (RT) calculations using simplified assumptions that can lead to retrieval errors when the real atmosphere deviates from the forward model. Here, coincident airborne remote sensing and in situ observations obtained during NASA's ObseRvations of Aerosols above CLouds and their intEractionS (ORACLES) field campaign are used to evaluate retrievals of CER for marine boundary layer stratocumulus clouds and to explore impacts of forward RT model assumptions and other confounding factors. Specifically, spectral CER retrievals from the Enhanced MODIS Airborne Simulator (eMAS) and the Research Scanning Polarimeter (RSP) are compared with polarimetric retrievals from RSP and with CER derived from droplet size distributions (DSDs) observed by the Phase Doppler Interferometer (PDI) and a combination of the Cloud and Aerosol Spectrometer (CAS) and the Two-Dimensional Stereo Probe (2D-S). The sensitivities of the eMAS and RSP spectral retrievals to assumptions about the DSD effective variance (CEV) and liquid water complex index of refraction are explored. CER and CEV inferred from eMAS spectral reflectance observations of the backscatter glory provide additional context for the spectral CER retrievals. The spectral and polarimetric CER retrieval agreement is case dependent, and updating the retrieval RT assumptions, including using RSP polarimetric CEV retrievals as a constraint, yields mixed results that are tied to differing sensitivities to vertical heterogeneity. Moreover, the in situ cloud probes, often used as the benchmark for remote sensing CER retrieval assessments, themselves do not agree, with PDI DSDs yielding CER values 1.3–1.6 µm larger than CAS and with CEV roughly 50 %–60 % smaller than CAS. Implications for the interpretation of spectral and polarimetric CER retrievals and their agreement are discussed.

Meyer, Kerry [NASA Goddard Space Flight Center (GS↗
DOE OSTI2020

Report series: Evaluation, Finding of Effect, and Mitigation Documentation for the 1960s Dormitories and 1950s Quonset Hut Foundations, Mercury, Area 23, Nevada National Security Site, Nye County, Nevada [3 Reports Consolidated]

The U.S. Department of Energy, National Nuclear Security Administration Nevada Field Office (NNSA/NFO) plans to modernize the town of Mercury at the Nevada National Security Site (NNSS) in Nye County, Nevada, to meet current and future National Weapons Science, Global and Homeland Security Programs, and Environmental Management mission requirements. These plans—including anticipated demolitions, consolidations, and rebuilding at Mercury—are considered an undertaking subject to review under Title 54 U.S.C. § 306108, commonly known as Section 106 of the National Historic Preservation Act, Title 54 U.S.C. § 300101, et seq., and its implementing regulations, 36 C.F.R. Part 800. Desert Research Institute (DRI) completed an architectural survey of Mercury in 2017. This effort resulted in the identification, recording, and evaluation of the Mercury Historic District, as well as the identification of its contributing components. This district was recommended eligible to the National Register of Historic Places (NRHP or National Register) under Criteria A and C, but was unevaluated under Criteria B and D at that time. The Mercury Historic District contains 153 individual landscapes, buildings, and structures. Of these resources, DRI recommends all except one as contributing elements of the historic district during its period of significance corresponding to nuclear testing from 1951 through 1992. During most of the Cold War, the land now called the NNSS was referred to as the Nevada Test Site (NTS). This report evaluates resources dating to the 1950s and 1960s between Jangle and Knothole Streets and south of Ranger Avenue in Mercury prior to the proposed demolition of all resources in that area between Sandstone and Greenhouse Avenues as a phase of the larger modernization program mentioned above. Although the Mercury Historic District as a whole is eligible to the National Register, further evaluation of these properties, as detailed in this report, indicates that none are individually eligible under any of the Secretary of Interior’s Significance Criteria, either at the national or local level.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Evaluating the combined effects of light and water availability on the early growth and physiology of Tamarindus indica : Implications for restoration

Abstract Premise The tamarind tree (Tamarindus indica) is a species of significant cultural, economic, and ecological value, with a pantropical distribution. However, the tamarind is experiencing a decline in wild populations in its native range, but the reasons for its decline remain unknown. Methods We examined the critical early life‐history stages for tamarind establishment to understand how varying levels of light and water availability and watering frequency affect its regeneration. Through three greenhouse experiments, we assessed the impact of these resources on the germination, survival, growth, and physiological responses of tamarind seedlings and saplings. Results Water availability was critical for seed germination, but not light levels or pre‐germination treatments. Light was the primary limiting factor for seedling growth. Tamarinds in high light availability grew taller, had more biomass and larger diameter, but the effect of light was modulated by water availability, indicating that there was an interaction between both resources. Water and light affected specific leaf area and leaf dry matter content but not biomass allocation, root‐to‐shoot ratio, or stomatal conductance. Water availability influenced sapling growth, but watering frequency did not, indicating a resilience of tamarind saplings to changes in rainfall periodicity but a sensitivity to total rainfall amounts. Conclusions Our study underscores the importance of considering both light and water availability in tamarind restoration efforts and contribute to understanding plant responses and trade‐offs under different levels of critical resources. Our findings will inform conservation strategies to support the regeneration and long‐term survival ofTamarindus indicain its native habitats.

Plant Sciences↗
DOE OSTI2024

Brain‐age prediction: Systematic evaluation of site effects, and sample age range and size

Abstract Structural neuroimaging data have been used to compute an estimate of the biological age of the brain (brain‐age) which has been associated with other biologically and behaviorally meaningful measures of brain development and aging. The ongoing research interest in brain‐age has highlighted the need for robust and publicly available brain‐age models pre‐trained on data from large samples of healthy individuals. To address this need we have previously released a developmental brain‐age model. Here we expand this work to develop, empirically validate, and disseminate a pre‐trained brain‐age model to cover most of the human lifespan. To achieve this, we selected the best‐performing model after systematically examining the impact of seven site harmonization strategies, age range, and sample size on brain‐age prediction in a discovery sample of brain morphometric measures from 35,683 healthy individuals (age range: 5–90 years; 53.59% female). The pre‐trained models were tested for cross‐dataset generalizability in an independent sample comprising 2101 healthy individuals (age range: 8–80 years; 55.35% female) and for longitudinal consistency in a further sample comprising 377 healthy individuals (age range: 9–25 years; 49.87% female). This empirical examination yielded the following findings: (1) the accuracy of age prediction from morphometry data was higher when no site harmonization was applied; (2) dividing the discovery sample into two age‐bins (5–40 and 40–90 years) provided a better balance between model accuracy and explained age variance than other alternatives; (3) model accuracy for brain‐age prediction plateaued at a sample size exceeding 1600 participants. These findings have been incorporated into CentileBrain ( https://centilebrain.org/#/brainAGE2 ), an open‐science, web‐based platform for individualized neuroimaging metrics.

60 APPLIED LIFE SCIENCES↗