Results for “initial performance” — Page 71

DOE OSTI2021

Annual Status Report (FY 2020): Performance Assessment for the Disposal of Low Level Waste in the 200 East Area Burial Grounds

This annual review provides the projected dose estimates of radionuclide inventories disposed in the 200 East Area Low-Level Waste Burial Grounds (LLBGs) since September 26, 1988. These estimates are calculated using the original dose methodology developed in the performance assessment (PA) analysis (WHC-SD-WM-TI-730). The estimates are compared with requirements of DOE O 435.1 Chg 1 and performance objectives defined in companion documents DOE M 435.1-1 Chg 1and DOE-STD-5002-2017). All performance objectives are currently satisfied, and operational waste acceptance criteria (HNF-EP-0063) and waste acceptance practices continue to be sufficient to maintain compliance with performance objectives. Inventory estimates and associated dose estimates from future waste disposal actions are unchanged from previous years’ evaluations that indicate potential impacts well below performance objectives; therefore, future compliance with DOE O 435.1 Chg 1 is expected. A new PA study was initiated in fiscal year (FY) 2019 for evaluation of active disposal sites within the 200 East and 200 West Areas (Trench 94 in 200 East; Trenches 31 and 34 in 200 West) due to extended time elapsing between the current annual status report and the original PA for the active disposal sites. The new PA for the active disposal sites is expected to be completed in FY 2021. Within the active burial grounds in the 200 East Area, low-level waste and mixed low-level waste will continue to be disposed of in the dedicated U.S. Navy reactor compartment trench at the 218-E-12B Burial Ground (Trench 94). During this reporting period (FY 2020, from October 1, 2019, through September 30, 2020), two reactor compartments were disposed in Trench 94. Results from sorption experiments are summarized for this reporting period to quantify the efficacy of concrete waste forms in retaining key radionuclides (e.g., technetium-99 and iodine-129). The test durations ranged from 1 to 3 months. Continued groundwater monitoring of the 200 East Area LLBGs indicates no groundwater contamination due to LLBG waste. Current assumptions about future land use at the Hanford Site are consistent with PA analysis1 assumptions of a post-closure facility that will not be degraded by human activity. The LLBGs are located in an area identified for waste management and containment of residual contamination. This area will remain after final environmental remediation and the proposed shrinkage of Hanford Site boundaries to small sections within the 200 East and 200 West Areas in the Central Plateau (DOE/EIS-0391). The current closure plan for the LLBGs (DOE/RL-2000-707) estimates that the 200 East LLBGs will be closed in the 2050 timeframe. The Disposal Authorization Statement, other technical basis documents, and the radioactive waste management basis are of continued adequacy to meet the performance objectives of DOE O 435.1 Chg 1. Overall, there are no substantive changes to primary PA assumptions nor the PA analysis conclusion; therefore, compliance with DOE O 435.1 Chg 1 and the Disposal Authorization Statement is maintained.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Ookami: Deployment and Initial Experiences

Explore the source record for details and available documents.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

The Synthesis of Manganese Hydroxide Nanowire Arrays for a High-Performance Zinc-Ion Battery

The morphology, microstructure as well as the orientation of cathodic materials are the key issues when preparing high-performance aqueous zinc-ion batteries (ZIBs). In this paper, binder-free electrode Mn(OH)2 nanowire arrays were facilely synthesized via electrodeposition. The nanowires were aligned vertically on a carbon cloth. The as-prepared Mn(OH)2 nanowire arrays were used as cathode to fabricate rechargeable ZIBs. The vertically aligned configuration is beneficial to electron transport and the free space between the nanowires can provide more ion-diffusion pathways. As a result, Mn(OH)2 nanowire arrays yield a high specific capacitance of 146.3 Ma h g−1 at a current density of 0.5 A g−1. They also demonstrates ultra-high diffusion coefficients of 4.5 × 10−8~1.0 × 10−9 cm2 s−1 during charging and 1.0 × 10−9~2.7 × 10−11 cm−2 s−1 during discharging processes, which are one or two orders of magnitude higher than what is reported in the studies. Furthermore, the rechargeable Zn//Mn(OH)2 battery presents a good capacity retention of 61.1% of the initial value after 400 cycles. This study opens a new avenue to boost the electrochemical kinetics for high-performance aqueous ZIBs.

25 ENERGY STORAGE↗

DOE OSTI2021

Thermal Model for Horizontal In-Water and In-Air Mini-Plate Experiments in the Advanced Test Reactor

Mini-Plate (MP) irradiation tests are a fueled experiment designed for irradiation in multiple test locations in the Advanced Test Reactor (ATR) at the Idaho National Laboratory (INL). MP experiments are considered a non-instrumented drop-in test where small aluminum-clad fuel plate samples are cooled directly by the ATR Primary Coolant System (PCS) water. These fueled experiments contain aluminum-clad fuel mini plates consisting of monolithic U-10Mo. Previous thermal analyses have been documented concerning oxide growth[1] and thermal safety margin[2] for the MP-2 experiment. A thermal analysis has been performed on the MP-2 experiment using a new technique for calculating the necessary time after the experiment has been irradiated and reactor shutdown necessary to not exceed the 95% lower bound blister threshold temperature for the fuel in a horizontal in air configuration. A horizontal in water model has also been analyzed and will be discussed. After the experiment is irradiated in the ATR, it is necessary to calculate the fuel meat temperatures at 12 hours after shutdown. This is done to assure that at the 12 hour mark, if this experiment is removed from the reactor and accidentally dropped onto the working tray and is in the most severe geometrical configuration of horizontal (minimum heat transfer) that fission products will not be released. The blister threshold temperature is considered this safety limit. The horizontal in air analysis is also performed considering that the experiment is horizontal in a drained canal and filled with air and natural convection heat transfer with air on the outside. The initial mini-plate testing campaign known as MP-1 [3] has been irradiated and its purpose was to form the base fuel specimens fabricated by various processes so that a single process can be down-selected for qualification. MP-2 will then serve to populate a comprehensive fuel performance data set for the down-selected fabrication process. The MP-2 experiment will be irradiated in several locations of the ATR as shown in Figure 1. The fuel plate thickness and geometry is identical to the MP-1 experiment [3], with the only variable being the fuel meat thickness. This model of the B-12 position is treated as encompassing the I-21, I-24, and B-9 positions since it has more fuel and higher total heat than the other positions. Since the blister threshold temperature is a function of fission density, a series of fission densities is calculated for the B-12 position to cover the other three positions. The B 12 position specifically uses fuel meat that is 0.016 in thick by 3.25 in long and 0.75 in tall. The total plate thickness is 0.050 in. Aluminum cladding forms the barrier between the PCS and the fuel meat. The purpose of this paper is to demonstrate this new technique developed to calculate the necessary decay time after shutdown for a series of fission densities using the ABAQUS [4] finite element and heat transfer code.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Modeling of High-Temperature Corrosion of Zirconium Alloys Using the eXtended Finite Element Method (X-FEM)

Oxidation modeling in modern nuclear fuel performance codes is currently limited by the lack of coupling with mechanics, thus preventing proper description of how high-temperature oxidation impacts mechanical properties. This is mostly due to the fact that the finite difference formalism adopted in corrosion models is incompatible with the direct coupling with mechanics in the finite element modeling employed in modern nuclear fuel performance codes. In this study, a physically based zirconium alloy corrosion model called the Coupled-Current Charge Compensation (C4) model, which was initially developed for operating temperature conditions, has been updated to include high-temperature corrosion in order to provide additional critical information (e.g., oxygen concentration profile) under loss-of-coolant accident (LOCA) conditions—information lacking in existing empirical models. The C4 model was implemented in the MOOSE finite-element framework developed at Idaho National Laboratory, enabling it to be used in the BISON nuclear fuel performance code based on the MOOSE framework. To precisely track the different interfaces at a relatively low computational cost, the eXtended Finite Element Method (X-FEM) was applied in MOOSE. The model’s results were compared to those of existing empirical models as well as metallographic analysis of high-temperature oxidized Zircaloy-4 coupons. Oxygen diffusivities in the a and ß phases resulting from this comparison closely agree with those found in the literature. The C4 model implemented with X-FEM in MOOSE now has the capability to accurately predict oxide, oxygen-stabilized a, and prior ß phase layer growth kinetics under isothermal exposure at high temperature (1000–1500°C). Furthermore, in contrast with the empirical models, the C4 model accounts for the finite thickness of the fuel cladding. It can predict the oxygen concentration profile evolution through the whole cladding, enabling evaluation of the remaining ductile thickness—a crucial variable for modeling the mechanical behavior of the fuel cladding under LOCA. Furthermore, this implementation allows direct coupling with mechanics, at a low computing cost, using finite-element-based nuclear fuel performance codes such as BISON.

36 MATERIALS SCIENCE↗

DOE OSTI2024

IDAES-PSE 2.4.0 Release

The Institute for the Design of Advanced Energy Systems (IDAES) Integrated Platform is a versatile computational environment offering extensive process systems engineering (PSE) capabilities for optimizing the design and operation of complex, interacting technologies and systems. IDAES enables users to efficiently search vast, complex design spaces to discover the lowest cost, most environmentally sustainable solutions while supporting the full process modeling lifecycle, from conceptual design to dynamic optimization and control. The extensible, open platform empowers users to create models of novel processes and rapidly develop custom analyses, workflows, and end-user applications.. Deprecations • Convergence Analysis tool (idaes/core/util/convergence): deprecated in favor of new Parameter Sweep tools. To be removed in v3.0.0. New Beta Capabilities • Parameter Sweep Tool (idaes.core.util.parameter_sweep) o A new API for defining and performing parameter sweep studies on IDAES models has been developed • Diagnostics Tools (idaes.core.util.model_diagnostics) o New methods for identifying duplicate variables and constraints have been added to the diagnostics toolbox o New tools for detecting ill conditioning in Jacobians have been developed and are available in the model_diagnostics module. These provide alternatives to the existing DegeneracyHunter toolbox, and will eventually be merged with this capability, but initial working versions have been provided as beta capabilities for interested users o IpoptConvergenceAnalysis (replaces deprecated Convergence Analysis tool):  A new tool for performing convergence analysis studies that leverages the new Parameter Sweep tools has been developed. This tool allows users to define the input parameters to their model and sampling methods for these (leveraging Pysmo's sampling tools) and to then solve their model across the sampled domains and return a summary of the solver performance (IPOPT only) Improved Models • Thickener model (idaes.models.unit_models.solid_liquid.thickener) o Improved model to include predictive correlations for unit sizing based on settling velocity measurements (steady-state only) • Modular Property Packages o Added general support for calculating critical properties of mixtures using defined Equation of State modules. New API defined for Equation of State modules in order to define the necessary constraints for calculating critical properties (most EoS modules DO NOT support calculation of critical properties (yet)) o Added new methods to Cubic Equation of State module to support calculation of critical properties

DiagnosticsToolbox↗

DOE OSTI2022

A Summary of Environmental Monitoring Recommendations for Marine Energy Development That Considers Life Cycle Sustainability

Recommendations derived from papers documenting the Triton Field Trials (TFiT) study of marine energy environmental monitoring technology and methods under the Triton Initiative (Triton), as reported in this Special Issue, are summarized here. Additionally, a brief synopsis describes how to apply the TFiT recommendations to establish an environmental monitoring campaign, and provides an overview describing the importance of identifying the optimal time to perform such campaigns. The approaches for tracking and measuring the effectiveness of recommendations produced from large environmental monitoring campaigns among the stakeholder community are discussed. The discussion extends beyond the initial scope of TFiT to encourage discussion regarding marine energy sustainability that includes life cycle assessment and other life cycle sustainability methodologies. The goal is to inspire stakeholder collaboration across topics associated with the marine energy industry, including diversity and inclusion, energy equity, and how Triton’s work connects within the context of the three pillars of energy sustainability: environment, economy, and society.

16 TIDAL AND WAVE POWER↗

DOE OSTI2020

Gas Production from Hot Water Circulation through Hydraulic Fractures in Methane Hydrate-Bearing Sediments: THC-Coupled Simulation of Production Mechanisms

Methane hydrates, widely found in permafrost and deep marine sediments, have great potential as a future energy 6 source. Conventional production schemes perform poorly for challenging hydrate reservoirs with low permeability. We propose an 7 efficient production scheme by combining hydraulic fracturing from horizontal wells and hot water circulation through fractures. A 8 fully coupled thermo-hydro-chemical (THC) model is developed to simulate the key physical processes during gas production from 9 a hydrate reservoir representative of typical geological settings in Shenhu, South China Sea. We found that the gas production 10 process has two distinct stages divided by thermal breakthrough: a relatively short prebreakthrough stage and a postbreakthrough 11 stage yielding stable gas production. Heat advection along and near the hydraulic fracture dominates the prebreakthrough stage, 12 whereas conduction-driven thermal recovery in the volume around fractures dominates the postbreakthrough stage. We identified 13 that the steady-state injection temperature has a strong effect on the performance of the proposed scheme while the fluid mass 14 circulation rate has a moderate impact beyond a threshold. The proposed scheme proves to be efficient and robust over a range of 15 reservoir conditions with respect to initial hydrate saturation and intrinsic permeability, including their spatial heterogeneities, 16 thereby offering a promising solution for challenging reservoir conditions.

gas hydrate, fracture flow, gas production, numeri↗

DOE OSTI2020

Water Splitting: Emergent Degradation Phenomena Demonstrated on Resilient, Flexible, and Scalable Integrated Photoelectrochemical Cells (Adv. Energy Mater. 48/2020)

We report Photoelectrochemical (PEC) water splitting provides a pathway to generate sustainable clean fuels using the two most abundant resources on Earth: sunlight and water. Currently, most of the successful models of PEC cells are still fabricated on small scales near 1 cm 2 , which largely limits the mass deployment of solar-fuel production. Here, the scale-up to 8 cm 2 of an integrated PEC (IPEC) device is demonstrated and its performance compared to a 1 cm 2 IPEC cell, using state-of-the-art iridium and platinum catalysts with III-V photoabsorbers. The initial photocurrents at 1 sun were 8 and 7 mA cm -2 with degradation rates of 0.60 and 0.47 mA cm -2 day -1 , during unbiased operation for the 1 and 8 cm 2 devices, respectively. Evaluating under outdoor and indoor conditions at two US National Laboratories revealed similar results, evidencing the reproducibility of this design’s performance. Furthermore, the emerging degradation mechanisms during scale-up are investigated and the knowledge gained from this work will provide feedback to the broader community, since PEC device durability is a limiting factor in its potential future deployment.

25 ENERGY STORAGE↗

DOE OSTI2024

Testing and Characterization to Develop a Mechanistic Explanation for Unsaturated Drift of Fiber Optic Sensors during High-Dose Irradiation

The primary limitation for any optical fiber-based sensor for nuclear reactor applications is radiation-induced attenuation (RIA) of the transmitted and/or reflected signals. Based on several recent studies, RIA is tolerable for some fused silica optical fibers with the proper choice of sensing wavelength and fiber dopants. For extreme temperature applications (> 1000°C), sapphire optical fibers have been proposed; however, recent optical transmission measurements performed on bulk sapphire samples showed prohibitively large RIA. For some sensors, radiation-induced dimensional changes in the fiber materials can also cause significant drift. Moreover, the drift that was observed in numerous experiments performed in the High Flux Isotope Reactor (HFIR), the Advanced Test Reactor, the Massachusetts Institute of Technology Reactor, and other international facilities far exceeded what would be expected based on compaction of fused silica glass. Clearly, additional work is needed to better understand the origins of both RIA and radiation-induced drift in both silica and sapphire optical fiber-based sensors before these sensors can be reliably deployed for nuclear applications. This work evaluated the underlying mechanisms that may be responsible for RIA and drift in silica and sapphire materials. First, detailed characterization was performed on bulk fused silica glass samples that were previously irradiated to different neutron fluences at different temperatures to better understand the structural changes that drive radiation-induced drift in the absence of coating effects that are discussed later. Results show that the non-monotonic compaction that occurs with increasing neutron fluence continues up to fast neutron fluences approaching 10 22 n/cm 2 , which has important implications for physics-based models that may be used to compensate for the sensor drift. Initial Raman spectroscopy and synchrotron x-ray diffraction provide insights into the nature of the structural changes. Next, detailed characterizations were performed on silica fibers with various coatings that were subjected to several different thermal treatments. The hypothesis is that the coatings convert to carbon-rich materials that compact under irradiation, putting a large compressive strain on the fiber. Out-of-pile testing confirms that both polyimide and acrylate fiber coatings convert to glassy carbon (GC) materials when heated under inert conditions, and the degree of order (i.e., graphitization) increases with increasing temperature. The results provide increasingly strong evidence that the combination of polymeric coatings and inert (or vacuum) conditions render fiber optic sensors susceptible to significant radiation-induced drift that would not otherwise exist in uncoated fibers. Finally, transmission electron microscopy was performed on bulk sapphire samples that were irradiated to two neutron fluences at different temperatures to gain insights into the potential mechanisms driving the prohibitive RIA at higher neutron fluences and temperatures. Contrary to previous hypotheses, results show that scattering from radiation-induced voids cannot explain the observed RIA. Similarly, models for scattering losses from dislocation loops also do not agree with the experimental results. Instead, fitting to the experimental data shows that increased absorption from aluminum vacancy centers is the most likely explanation for the the prohibitively large RIA that was observed at high irradiation temperature and dose. In addition, the voids that formed in these single-crystal samples were found to align along the basal plane (a-axis) as opposed to that seen in previous observations of c-axis alignment in polycrystalline samples, which could have important implications for anisotropic swelling and other phenomena that could affect sensor performance at high neutron fluence.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Testing and Characterization to Develop a Mechanistic Explanation for Unsaturated Drift of Fiber Optic Sensors during High-Dose Irradiation

The primary limitation for any optical fiber-based sensor for nuclear reactor applications is radiation-induced attenuation (RIA) of the transmitted and/or reflected signals. Based on several recent studies, RIA is tolerable for some fused silica optical fibers with the proper choice of sensing wavelength and fiber dopants. For extreme temperature applications (> 1000°C), sapphire optical fibers have been proposed; however, recent optical transmission measurements performed on bulk sapphire samples showed prohibitively large RIA. For some sensors, radiation-induced dimensional changes in the fiber materials can also cause significant drift. Moreover, the drift that was observed in numerous experiments performed in the High Flux Isotope Reactor (HFIR), the Advanced Test Reactor, the Massachusetts Institute of Technology Reactor, and other international facilities far exceeded what would be expected based on compaction of fused silica glass. Clearly, additional work is needed to better understand the origins of both RIA and radiation-induced drift in both silica and sapphire optical fiber-based sensors before these sensors can be reliably deployed for nuclear applications. This work evaluated the underlying mechanisms that may be responsible for RIA and drift in silica and sapphire materials. First, detailed characterization was performed on bulk fused silica glass samples that were previously irradiated to different neutron fluences at different temperatures to better understand the structural changes that drive radiation-induced drift in the absence of coating effects that are discussed later. Results show that the non-monotonic compaction that occurs with increasing neutron fluence continues up to fast neutron fluences approaching 10 22 n/cm 2 , which has important implications for physics-based models that may be used to compensate for the sensor drift. Initial Raman spectroscopy and synchrotron x-ray diffraction provide insights into the nature of the structural changes. Next, detailed characterizations were performed on silica fibers with various coatings that were subjected to several different thermal treatments. The hypothesis is that the coatings convert to carbon-rich materials that compact under irradiation, putting a large compressive strain on the fiber. Out-of-pile testing confirms that both polyimide and acrylate fiber coatings convert to glassy carbon (GC) materials when heated under inert conditions, and the degree of order (i.e., graphitization) increases with increasing temperature. The results provide increasingly strong evidence that the combination of polymeric coatings and inert (or vacuum) conditions render fiber optic sensors susceptible to significant radiation-induced drift that would not otherwise exist in uncoated fibers. Finally, transmission electron microscopy was performed on bulk sapphire samples that were irradiated to two neutron fluences at different temperatures to gain insights into the potential mechanisms driving the prohibitive RIA at higher neutron fluences and temperatures. Contrary to previous hypotheses, results show that scattering from radiation-induced voids cannot explain the observed RIA. Similarly, models for scattering losses from dislocation loops also do not agree with the experimental results. Instead, fitting to the experimental data shows that increased absorption from aluminum vacancy centers is the most likely explanation for the the prohibitively large RIA that was observed at high irradiation temperature and dose. In addition, the voids that formed in these single-crystal samples were found to align along the basal plane (a-axis) as opposed to that seen in previous observations of c-axis alignment in polycrystalline samples, which could have important implications for anisotropic swelling and other phenomena that could affect sensor performance at high neutron fluence.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Heterogenous catalysis for oxygen tolerant photoredox atom transfer radical polymerization and small-molecule dehalogenation

Heterogeneous photocatalysts (PCs) have garnered attention for their sustainability and cost-effectiveness. Despite the existence of various types of these PCs, their synthesis often involves complex, multi-step procedures and laborious purification. Herein, we propose a simple method for attaching small-molecule photocatalytic species onto crosslinked 3-D polymer networks as insoluble scaffolds to create robust heterogeneous PCs. The highly swellable poly(ethylene glycol)-based ChemMatrix (CM) resin, known for its amphiphilic properties and high functional group loading, facilitated the covalent immobilization of the photoredox dye Eosin Y (EY), but also streamlined functionalization with Ir( III ) complexes. The resulting heterogeneous CM-EY demonstrated efficient photocatalytic performance in open-to-air dual photoredox catalysis of atom transfer radical polymerization (photo-ATRP) under green light. This was confirmed by the well-controlled synthesis of polymers with molecular masses ranging from 20 kDa to 300 kDa and low dispersities. Furthermore, CM-EY exhibited excellent photostability and recyclability over multiple cycles of ATRP. The heterogeneous catalysis of photo-ATRP provided high temporal control and enabled benign conditions for synthesizing protein-polymer hybrids (PPH). When combined with the initiator-modified CM (CM-BIB), CM-EY facilitated the solid-phase synthesis of homopolymers and block copolymers with recyclable performance. However, the coordinatively bound Ir@CM showed decreased catalytic activity and efficiency toward photoredox dehalogenation due to the leaching of active species during recycling. This study highlights the advantages of the covalent linking of catalysts to solid supports over non-covalent interactions, underscoring the potential of functionalized polymer resin as a promising scaffold. Such an approach offers customization and tunability, presenting opportunities for innovation in green chemistry.

Kapil, Kriti↗

DOE OSTI2023

Initial Conditioning of the Rod-style RFQ

The RFQ test stand will allow new sources to be tested and will provide information on the performance of our RFQ designs. The RFQ must sustain the high peak power that will be necessary for bunching and accelerating beam, and that peak power must be sustained at a duty factor that is higher than other facilities that use similar rod-style RFQs. The conditioning of the RFQ allows both requirements to be tested, and in addition the intricacies of its operation are discovered and can be corrected for future work. In addition, the conditioning procedure was able to be done concurrently with the source development.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

FAIR Surrogate Benchmarks Supporting AI and Simulation Research (Final Report)

Computational Science is being revolutionized by integrating AI and simulation and, in particular, by deep learning surrogate models that can replace all or part of traditional large‐scale HPC computations. Such surrogates can achieve remarkable performance improvements, as much as several orders of magnitude, and save both compute time and energy. The Surrogate Benchmark Initiative (SBI) project creates a community repository and FAIR (Findable, Accessible, Interoperable, and Reusable) data ecosystem for HPC application surrogate benchmarks. The SBI team comes from Argonne National Laboratory (ANL), Indiana University (IU), Rutgers University, the University of Tennessee, Knoxville (UTK), and the University of Virginia (UVA). SBI repositories include data, code, and all relevant collateral artifacts that the science and engineering community need to use and reuse these data sets and surrogates. SBI repositories generate active research from both the participants in SBI and the broad community of AI and domain scientists. This project develops surrogates that use several different neural nets to learn and quickly infer the results of simulations and data systems and captures them as surrogate benchmarks with a rich set of metadata covering: Data; Model; Metrics specification; Machine specification; and Science, Speed, and Power Results. We research FAIR metadata for these benchmarks. We develop application surrogate examples as benchmarks across many fields (ANL, UTK, IU, UVA). We also study non-Surrogate benchmarks that have many common features and similar issues as regards FAIRness. We work with MLCommons (UVA, UTK), which is a major machine learning benchmarking activity where we get metadata ontologies, software, and benchmarks, Benchmarks have datasets, models, and metadata and they need a technical framework developed by UTK and Rutgers and deployed by UVA. We study features of Surrogates including performance, training set size, and uncertainty quantification (Rutgers, UVA and IU).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Dimensionless parameters to categorize the failure modes of ductile plate perforation

In this work, two dimensionless parameters were derived organically from impact mechanics equations to remove the need for empirical constants. These two dimensionless parameters effectively collapse the ballistic performance of ductile metal plates along two distinct loci, depending on the projectile geometry and the corresponding failure mode. Projectiles that initiate ductile hole enlargement via cavity expansion fall along a linear curve, while shear-plugging failure modes tend to fall along a cubic curve. Results were demonstrated for various projectiles of different calibers impacting aluminum and Ti-6Al-4V alloys. The main advantage of the approach in this work is to drastically reduce the number of features for input into machine learning algorithms.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Consistent performance of large language models in rare disease diagnosis across ten languages and 4917 cases

Background Large language models (LLMs) are increasingly used medicine for diverse applications including differential diagnostic support. The training data used to create LLMs such as the Generative Pretrained Transformer (GPT) predominantly consist of English-language texts, but LLMs could be used across the globe to support diagnostics if language barriers could be overcome. Initial pilot studies on the utility of LLMs for differential diagnosis in languages other than English have shown promise, but a large-scale assessment on the relative performance of these models in a variety of European and non-European languages on a comprehensive corpus of challenging rare-disease cases is lacking. Methods We created 4917 clinical vignettes using structured data captured with Human Phenotype Ontology (HPO) terms with the Global Alliance for Genomics and Health (GA4GH) Phenopacket Schema. These clinical vignettes span a total of 360 distinct genetic diseases with 2525 associated phenotypic features. We used translations of the Human Phenotype Ontology together with language-specific templates to generate prompts in English, Chinese, Czech, Dutch, French, German, Italian, Japanese, Spanish, and Turkish. We applied GPT-4o, version gpt-4o-2024-08-06, and the medically fine-tuned Meditron3-70B to the task of delivering a ranked differential diagnosis using a zero-shot prompt. An ontology-based approach with the Mondo disease ontology was used to map synonyms and to map disease subtypes to clinical diagnoses in order to automate evaluation of LLM responses. Findings For English, GPT-4o placed the correct diagnosis at the first rank 19.9% and within the top-3 ranks 27.0% of the time. In comparison, for the nine non-English languages tested here the correct diagnosis was placed at rank 1 between 16.9% and 20.6%, within top-3 between 25.4% and 28.6% of cases. The Meditron3 model placed the correct diagnosis within the first 3 ranks for 20.9% of cases in English and between 19.9% and 24.0% for the other nine languages. Interpretation The differential diagnostic performance of LLMs across a comprehensive corpus of rare-disease cases was largely consistent across the ten languages tested. This suggests that the utility of LLMs in clinical settings may extend to non-English clinical settings.

Artificial intelligence↗

DOE OSTI2023

Hydrogen-induced degradation dynamics in silicon heterojunction solar cells via machine learning

Abstract Among silicon-based solar cells, heterojunction cells hold the world efficiency record. However, their market acceptance is hindered by an initial 0.5% per year degradation of their open circuit voltage which doubles the overall cell degradation rate. Here, we study the performance degradation of crystalline-Si/amorphous-Si:H heterojunction stacks. First, we experimentally measure the interface defect density over a year, the primary driver of the degradation. Second, we develop SolDeg, a multiscale, hierarchical simulator to analyze this degradation by combining Machine Learning, Molecular Dynamics, Density Functional Theory, and Nudged Elastic Band methods with analytical modeling. We discover that the chemical potential for mobile hydrogen develops a gradient, forcing the hydrogen to drift from the interface, leaving behind recombination-active defects. We find quantitative correspondence between the calculated and experimentally determined defect generation dynamics. Finally, we propose a reversed Si-density gradient architecture for the amorphous-Si:H layer that promises to reduce the initial open circuit voltage degradation from 0.5% per year to 0.1% per year.

14 SOLAR ENERGY↗

DOE OSTI2022

Constructing a multi-functional polymer network for ultra-stable and safe Li-metal batteries

We report the practical application of lithium (Li) metal electrodes is impeded by Li dendrite growth and unstable solid electrolyte interphase (SEI). Herein, a multi-grafting polymer network, poly(dimethyl siloxane)-g-[poly(poly(ethylene glycol) methyl ether methacrylate)-r-sodium poly(p-styrene sulfonate)] (PPS), is chemically synthesized from reversible addition-fragmentation chain transfer (RAFT) polymerization. With integrated stretchability, ionic conductivity, and mechanical robustness, it serves a dual role to stabilize the Li electrode. As artificial SEI layer, the PPS enables superior electrochemical performance in half cells, symmetric cells, and full cells (PPS@Li/LiFePO 4 , capacity retention of >70% after 600 cycles). Utilized as solid polymer electrolyte (SPE), the all-solid-state Li/SPE/LiFePO 4 full cell delivers excellent cycling performance with an unprecedented capacity retention of 90% over 1,700 cycles at 0.5 C and 81% over 1,000 cycles at 1.0 C. With high-voltage LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) as cathode, the Li/SPE/NMC811 cell exhibits an initial discharge capacity of 162.2 mAh g -1 with a capacity retention of 72% after 200 cycles. The assembled solid-state Li/SPE/LiFePO4 pouch cell with SPE exhibits stable cycling performance over 200 cycles with a capacity retention of 75% and still operates well even after curling, folding, and cutting, demonstrating great potential for achieving ultra-safe and high energy density batteries.

25 ENERGY STORAGE↗