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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Extrusion compression molded critical rare earth free bonded permanent magnets

Samarium iron nitride (Sm-Fe-N) bonded magnets have emerged as promising candidates for various industrial applications due to their exceptional magnetic properties. Compounds with magnetic material 95 wt fraction (wt.%) (∼74 vol%) and 97 wt.% (∼81 vol%) of SmFeN in a polyamide (PA12) polymer binder are manufactured using a batch mixer followed by compression molding. A maximum energy product ( BH ) max of 186.21 kJ.m -3 (23.4 MGOe) is achieved in the 95 wt.% bonded magnets; 97 wt.% magnets had a ( BH ) max of 165.52 kJ.m -3 (20.8 MGOe). It is found that the degree of alignment (DoA) of 99 % is achieved in the 95 wt.% magnets, whereas the 97 wt.% magnets are limited to a DoA of 90 % respectively. The high DoA can be attributed to low particle-particle interaction during the post-magnetic field alignment process. Finally, this research provides a useful insight of binder-particle interactions at very high magnet weight fractions and their effect on magnetic strength and performance.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Genome reduction improves octanoic acid production in scale down bioreactors

Microorganisms in large-scale bioreactors are exposed to heterogeneous environmental conditions due to physical mixing constraints. Nutritional gradients can lead to transient expression of energetically wasteful stress responses and as a result, can reduce the titres, rates and yields of a bioprocess at larger scales. To what extent these process parameters are impacted is often unknown and therefore bioprocess scale-up comes with major risk. Designing platform strains to account for these intermittent stresses before introducing synthesis pathways is one strategy for de-risking bioprocess development. For example, Escherichia coli strain RM214 is a derivative of wild-type MG1655 that has had several genes and whole operons removed from its genome based on their metabolic cost. In this study, we engineered E. coli strain RM214 (referred to as WG02) to produce octanoic acid from glycerol in batch-flask and fed-batch bioreactor cultivations and compared it to an octanoic acid-producing E. coli MG1655 (WG01). In batch flask cultivations, the two strains performed similarly. However, in carbon limited fed-batch bioreactor cultivations, WG02 provided a greater than 22% boost to biomass compared to WG01 while maintaining similar titres of octanoic acid. Reducing the biomass accumulation of WG02 with nitrogen limited fed-batch cultivation resulted in a 16% improvement in octanoic acid titre over WG01. Finally, in a scale-down system consisting of a stirred tank reactor (representing a well-mixed zone) and plug flow reactor (representing an intermittent carbon starvation zone), WG02 again improved octanoic acid titre by almost 18% while maintaining similar biomass concentrations as WG01.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Affinity of LDR Organics to Cementitious Materials: Sorption and Leaching Tests

SRNL is working to identify and test the physiochemical interactions of organic contaminants of potential concern with minerals in grout/cementitious materials. Organic species may interact with cementitious minerals including slag, fly ash, cement, and other components/dopants like carbon in fly ash. The identification of such interactions will support the solidification process design, performance assessments for the chemicals of concern, and a proposed Resource Conservation and Recovery Act (RCRA) treatment variance specified for the Land Disposal Restriction (LDR) organics associated with Hanford tank waste. Inably expected to be present LDR organics associated with Hanford tank waste (RPP-RPT-63493, Rev 1a) was screened by functional groups, octanol-water partitioning coefficients, and detection frequency in Hanford tank waste samples. A subset of 10 compounds, spanning the identified properties, were tested using sorption and leachate tests. These compounds were subjected to traditional batch sorption tests and leaching tests on/from Cast Stone cementitious material with and without activated carbon (a potential organic adsorption additive). The interactions between organic compounds were observed in traditional batch sorption and modified Toxic Characteristic Leaching Procedure (TCLP) leachate tests for a surrogate Cast Stone material with and without an activated carbon addition. Specifically, phthalic acids (negatively charged) and 4-chloroaniline (polar) sorbed strongly to unmodified Cast Stone and a group of 3 phenolic compounds (2,4,6-Trichlorophenol, Pentachlorophenol, o-Cresol) were sorbed to and were retained by Cast Stone with a 1% activated carbon amendment.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Glass-Bonded Monazite Waste Forms for Lanthanide and Actinide Immobilization: From Theoretical Design to Scale-Up Production and Characterization

The development of nuclear waste forms for both existing and future nuclear wastes is critical to ensuring global environmental safety. This study focuses on waste management from molten salt reactors, where fuel exists in a salt form and could be processed in real time for the removal of neutron poisons such as xenon isotopes (e.g., 135 Xe) and rare earth elements (REEs, e.g., 149 Sm). To ensure safe, stable, and long-term disposal in geological repositories, REEs must be incorporated into a durable waste form. Iron-phosphate glasses are a promising candidate due to their low melting points, high chemical durability, and their ability to incorporate high concentrations of REEs. In this study, we successfully prepared iron-phosphate glass waste forms with high Nd loadings (up to 37 mass %) in batch sizes ranging from small (23 g) to large (1600 g). The resulting materials contained up to 75 mass % NdPO 4 , contributing to their mechanical resilience and exceptional chemical durability. These findings highlight the potential of iron-phosphate glasses as high-efficiency, chemically durable waste forms and demonstrate the successful transition from theoretical design to scaled-up production.

amorphous materials↗
DOE OSTI2026

FY25 Ion Exchange Processing for the West Area Risk Management (WARM) Project

The West Area Risk Management (WARM) Project was established to enable near-term retrieval and pretreatment of tank waste from Hanford’s 200 West Area and to support deployment of an ion exchange (IX) system capable of producing cesium-depleted supernate suitable for offsite treatment and disposal. The WARM experimental campaign was designed to provide key data for design and operational planning of the 200 W IX system, which plans to utilize crystalline silicotitanate (CST) as the active media for cesium removal. This report documents a comprehensive FY25 experimental campaign designed to produce key technical data required for design and operational planning of the WARM IX system. Testing includes assessing Cs and Sr breakthrough performance in a 4-column system, Cs capacity batch contact testing, phosphate precipitation assessments, reduced-hydroxide feed displacement evaluation, and Sr speciation impacts on Sr removal. The experimental results provide detailed trends in Cs and Sr loading behavior, breakthrough performance across a 4-column staged IX system, distribution profiles within CST beds, and projections of operational flowrates relative to Waste Acceptance Criteria (WAC) limits. Batch contact testing established equilibrium partitioning behavior for the S1–S5 simulants and characterized how matrix chemistry influenced Cs sorption onto CST. Additionally, further evaluations on waste matrix as it pertains to precipitation potential were also determined. Collectively, these datasets support engineering design choices for WARM system throughput and pretreatment planning.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Postanaerobic Digestion Manure Fibers as a Renewable Source of Lignin-Derived Aromatic Compounds for Microbial Upgrading

Abstract Postanaerobic digestion manure fibers are an abundant solid residue that remains underutilized. The substantial lignocellulosic content of digested manure opens the possibility of using it as a renewable resource for producing valuable products. In this study, we performed compositional and nuclear magnetic resonance analyses to determine lignin content and aromatic composition of these fibers. Additionally, alkaline-based treatment and reductive catalytic fractionation were evaluated as two different processes to produce aromatic-rich streams. The liquor from the alkaline treatment was subsequently utilized for microbial upgrading to produce 2-pyrone-4,6-dicarboxylic acid (PDC). The results showed that lignin in manure fibers represents 30% of the biomass (dry weight basis), with a ∼26% abundance of β-ether-linked aromatics and ∼13% p-coumarate moieties, indicating that the amount of lignin in the postanaerobic biomass is comparable to a moderately pretreated plant biomass. The alkaline treatment released 5.6 g aromatics/kg fibers, while reductive catalytic fractionation produced 14.0 g aromatics/kg fibers. A bioreactor operated in fed-batch mode produced a yield of ∼1 mol of PDC/mol measured aromatics at a rate of 0.2 g PDC/L·h and a titer of 2.6 g PDC/L. This study demonstrates how postanaerobic digestion manure fibers could be used in a circular bioeconomy by harnessing their lignocellulosic content to extract aromatic compounds and use them for obtaining valuable chemicals via microbial upgrading.

Riascos, Brayan D. [University of Wisconsin-Madiso↗
DOE OSTI2024

Affinity of LDR Organics to Cementitious Materials: Sorption and Leaching Tests

SRNL is working to identify and test the physiochemical interactions of organic contaminants of potential concern with minerals in grout/cementitious materials. Organic species may interact with cementitious minerals including slag, fly ash, cement, and other components/dopants like carbon in fly ash. The identification of such interactions will support the solidification process design, performance assessments for the chemicals of concern, and a proposed Resource Conservation and Recovery Act (RCRA) treatment variance the technology-based treatment standard specified for the Land Disposal Restriction (LDR) organics associated with Hanford tank waste. In FY24, a list of the 132 reasonably expected to be present LDR organics associated with Hanford tank waste (RPP-RPT-63493, Rev 1a) was screened by functional groups, octanol-water partitioning coefficients, and detection frequency in Hanford tank waste samples. A subset of 10 compounds spanning the identified properties were tested using sorption and leachate tests. These compounds were subject to traditional batch sorption tests and leaching tests on/from Cast Stone cementitious material with and without activated carbon (a potential organic adsorption additive). The tests have been completed and analysis is underway but as yet currently unavailable. The analytical results (and conclusions) will be included in a forthcoming revision to this report as soon as they are available

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Development of a SnO 2 -based 44 Ti/ 44 Sc generator for medical applications

Towards application of 44 Sc for diagnostic nuclear medicine, a 44 Ti/ 44 Sc generator based on an inorganic resin has been evaluated. Unlike other radionuclide generators used for medical applications, the long-term retention of the parent 44 Ti is vital due to its long half life. In this work, tin dioxide (SnO 2 ), a robust inorganic-based resin, has been synthesized and used as the stationary phase for a 44 Ti/ 44 Sc generator. The sorption behavior of 44 Ti/ 44 Sc was tested on SnO 2 with varying acids, concentrations, and times. Preliminary batch study results showed >88 % 44 Ti retention to the resin at lower acid concentrations (0.05 M HNO 3 and 0.05 M HCl). A pilot generator was evaluated for a year, demonstrating 85.3 ± 2.8 % 44 Sc elution yields and 0.71 ± 0.14 % 44 Ti breakthrough in 5 M HNO 3 . Based on capacity studies, a 7.4 MBq (200 µCi) upscaled generator system was constructed for further evaluation of the SnO 2 resin stability and the efficacy of the eluted 44 Sc for radiolabeling. 44 Sc could be regularly eluted from this generator in 5 M HNO 3 with an overall average radiochemical yield 84.7 ± 9.5 %. Post-elution processing of the 44 Sc with DGA-normal resin removed all 44 Ti present and allowed for high 44 Sc-DOTA labeling yields of 94.2 ± 0.5 %. Overall, SnO 2 has been shown to be a viable material for a 44 Ti/ 44 Sc generator.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2026

Regeneration of anion-exchange resins for cyclic selenium removal from industrial wastewaters

Application of ion exchange for the removal of selenium (Se) oxyanions from industrial wastewaters is often limited by ineffective regeneration of the ion-exchange resins, particularly in complex systems containing competing ions, such as coal-ash leachate containing high-sulfate concentrations and heavy metal ions. Here, in this study, it was first demonstrated that while conventional regeneration with sodium chloride (NaCl) is effective for simulated wastewater, with ∼80% efficiency, NaCl fails to regenerate resin loaded with real industrial wastewater, achieving less than 20% efficiency. To overcome this challenge, a two-step regeneration process was investigated using a sodium carbonate (Na 2 CO 3 ) solution for elution, followed by a NaCl solution for restoration. Compared to the one-step NaCl regeneration, this integrated process restored more than 80% of the resin's capacity with real industrial wastewaters. Beyond demonstrating regeneration performance, this research emphasizes fundamental mechanistic interpretations of the observed regeneration behavior across different water matrices and experimental conditions. Particularly, accounting for pH-dependent carbonate speciation, it is proposed that the elution step exploits the resin's strong affinity for divalent carbonate ions to displace strongly bound contaminants, while the subsequent restoration step relies mainly on the mass action effects of chloride ions to regenerate the resin sites. The protocol was optimized to achieve rapid regeneration (<10 min) using moderate chemical concentrations (0.5 M) in treating real leachate. In batch cyclic experiments, Se regeneration reached nearly complete recovery after five consecutive sorption and desorption cycles, while in the fixed-bed system, the regeneration efficiency remained at approximately 80% after five cycles.

Anion-exchange resin↗
DOE OSTI2026

Cost Competitive Process of Battery Grade Oxides Preparation from Aged LIBs

The increasing demand for lithium-ion batteries (LIBs) is driving development of advanced recycling and refining methods. In this project, new cathode active materials are prepared from recycled lithium battery materials and subsequently electrochemically evaluated in coin cells. In detail, scrap LIBs were mechanically processed into a metal rich black mass, then reductive acid leached into an aqueous metal solution, and finally high-purity metal hydroxide precursor materials were prepared by selective electrochemical flow precipitation. Closed-loop LIB recycling into active electrode materials will enable US manufacturers to break their reliance on foreign sources of critical materials. For example, electroextraction process used here has potential to significantly reduce chemical & water use as well as waste production as compared to traditional metallurgic techniques. To this end, electroextracted materials refined from used batteries were collected and processed to be tested as precursor cathode active material (pCAM). For this project, two samples of high purity recycled NMC hydroxide (~1 kg each) were received from N th Cycle’s Ohio demonstration facility. The NMC compositions of the two materials are similar, and the levels of impurities have been confirmed. Indeed, impurities like copper, boron and sodium are present in quantities that could negatively impact battery performance. However, some studies have demonstrated that the control of the quantity of elements like copper or boron may improve the electrochemistry properties of Lithium-NMC batteries. The principal objective is to determine the electrochemical performance of these 2 NMC hydroxide batches and clearly determine the effect of the impurities on the performance.

25 ENERGY STORAGE↗
DOE OSTI2025

Drying of strawberries with airborne ultrasound and other integrated dehydration mechanisms

This article presents a comprehensive investigation into the drying of strawberries using multiple dehydration methods with an emphasis on energy efficiency and sustainability. Initially, an airborne ultrasonic transducer with a frequency of 21 kHz was employed in batch operations to examine the effects of controlling parameters, including applied power, distance from the transducer plate, sample thickness, and sample holder type. The Energy Ratio, defined as the ratio of thermal energy required to evaporate moisture to ultrasonic energy, was observed to reach up to 2.2, particularly during the initial stages of drying. Subsequently, the Smart Dryer integrated airborne ultrasound (US) dehydration, slot jet reattachment (SJR) nozzle convective drying, infrared (IR) drying, and their combinations, enabling a systematic exploration of various drying conditions on the drying time and quality of strawberries. The integration of airborne US with SJR nozzles and IR drying demonstrates a promising approach for optimizing drying processes. This method not only preserves the quality of dried strawberries but also improves the energy factor to 0.88, reducing drying time by 89% compared with other conditions. Key quality attributes of the dried strawberries, such as color and water activity, were evaluated to understand the influence of each drying method. The findings highlight the potential of these integrated drying techniques as sustainable solutions for efficient and high-quality strawberry dehydration.

42 ENGINEERING↗
DOE OSTI2026

Carbon Tetrachloride Degradation Results for 200-ZP-1 Operable Unit

Carbon tetrachloride (CT) contamination in the 200-ZP-1 Operable Unit (OU) at the Hanford Site originated from large-volume discharges to the subsurface during plutonium production operations between 1955 and 1973. Contamination migrated through more than 70 meters of unsaturated sediment to reach the underlying unconfined aquifer, where it persists as a large and complex groundwater plume. The 200-ZP-1 OU Record of Decision (ROD) requires that groundwater CT concentrations be reduced to 3.4 µg/L within 125 years. Current groundwater modeling projections estimate that the existing pump-and-treat, even when combined with monitored natural attenuation (specifically hydrolysis), will not achieve this target within the designated timeframe. A fundamental contributor to this shortfall is the extremely slow rate of CT hydrolysis under Hanford aquifer conditions, which has been estimated to have a half-life of 630 years. If faster-acting biotic and abiotic degradation processes are operating within the aquifer, their contribution to CT mass reduction could have a meaningful impact. However, site-specific measurements of these processes and their rates have not previously been performed. This report documents the results of a two-phase laboratory investigation designed to characterize and quantify the capacity of site-specific 200-ZP-1 OU sediments and groundwater to support natural attenuation of CT through biotic and abiotic pathways. In this context, degradation capacity is defined as the intrinsic potential of the subsurface matrix to transform CT under optimized, controlled conditions. System capacity is evaluated in two ways: (1) as rate-limited capacity, which establishes the maximum kinetic velocity of CT transformation and is measured using half-lives and first order rate constants; and (2) as mass limited capacity, which defines the total contaminant mass the batch experimental system can degrade before reactants are exhausted, representing the maximum amount of contaminant the microbial community and reactive mineral phases can transform under the experimental conditions.

abiotic degradation↗
DOE OSTI2026

Affinity and Treatment of LDR Organics in Low Activity Waste by Cementitious Materials – 26109

The physiochemical interactions between organic contaminants, minerals, and polymer additives in grout/cementitious materials are being identified. This research supports a proposed Resource Conservation and Recovery Act (RCRA) treatment variance relevant to the Land Disposal Restriction (LDR) organics present in Hanford tank waste. It provides the technical basis to address the aspects documented by the Environmental Protection Agency in a draft memo necessary to establish that organics can be immobilized/stabilized in a cementitious matrix. The organic species may interact with cementitious minerals, including slag, fly ash, cement, and other components/dopants like activated carbon. A list of 132 reasonably expected LDR organics associated with Hanford tank waste (RPP-RPT-63493, Rev 1a) was screened by functional groups, octanol-water partitioning coefficients, and detection frequency in Hanford tank waste samples. A subset of 15 compounds spanning the identified properties was tested using sorption and leachate tests. These compounds were subjected to traditional batch sorption tests and leaching tests on/from Cast Stone cementitious material with and without activated carbon (a potential organic adsorption additive). The interactions between organic compounds were observed in traditional batch sorption and modified TCLP leachate tests for surrogate Cast Stone material with and without activated carbon addition. Specifically, phthalic acid (negatively charged) and 4-chloroaniline (polar) sorbed strongly to unmodified Cast Stone, while a group of three phenolic compounds (2,4,6-Trichlorophenol, Pentachlorophenol, o-Cresol) sorbed to and were retained by Cast Stone with a 1% activated carbon amendment. Mixtures of these compounds demonstrated visible retention of the organics within the matrix with a quantifiable affinity of the organics to the cement. This novel testing supports the notion that organics within Hanford tank waste would be retained onto the cement phase with the addition of simple materials easily added to the formulation as part of the treatment process. To further provide additional support to this claim, models employing Flory-Huggins theory in conjunction with macromolecular and organic molecule solubility parameters and species activity coefficients are being utilized to better understand these interactions. Within this context, Van Krevelen (VK) and Hansen organic and polymer solubility parameters were used to inform the Flory-Huggins interaction parameter, allowing for a quantifiable method of evaluating polymer-solvent compatibility and, by extension, interactions with proposed binding additives (e.g., activated carbon). These models and measurement should test the hypothesis for our systems understanding and applicability of Flory-Huggins theory, and whether the prediction of organics in the polymer phase versus the aqueous phase can be confidently made using this strategy. The estimation of the organic molecular activity coefficient in these high salt-saturated aqueous systems is another factor that will be assessed. This project aims to predict and understand complicated organic interactions in these heterogenous systems, guiding optimal treatment and stabilization methodologies.

Jolin, Will [Savannah River National Laboratory (S↗
DOE OSTI2025

Pyrogenic Organic Matter Laboratory Experiment: Aerobic Respiration and Geochemistry from Variably Inundated Stream Sediments (v3)

This dataset supports a broader study examining the effects of variable inundation and pyrogenic organic matter on ecosystem respiration. The dataset provides data generated from a laboratory batch experiment investigating the interaction between variable inundation conditions (wet and dry sediment) and pyrogenic organic matter (burned and unburned treatments). The contents include time series dissolved oxygen, sediment geochemistry data, and field metadata (including qualitative information on instream and river corridor characteristics). This data package was originally published in November 2025. It was updated in April 2026 (v2; new and modified files) and May 2026 (v3; modified files). See the change history section in the readme for more details For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. In addition to a readme, this data package also includes a file-level metadata (FLMD) file that describes each file and a data dictionary (DD) that describes all column/row headers and variable definitions. This dataset is comprised of (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) international generic sample number (IGSN) mapping file; (5) readme; (6) field protocol; (7) sample name metadata; (8) an environmental context picture for the dry and inundated sampling locations; and (9) a subfolder with sample data from the sediment incubation experiment. The sample data subfolder contains (1) dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC); (2) total nitrogen (TN); (3) gravimetric moisture; (4) partial pressure and production rates of carbon dioxide, methane, and nitrous oxide; (5) field wet sediment mass, dry sediment mass, water mass, and field wet sediment volume in incubation and sediment NPOC/TN vials; (6) methods codes; (7) respiration rates, pH, and temperature from after the incubation, raw time series dissolved oxygen and temperature, and a subfolder containing associated plots and scripts; (8) ions; (9) FTICR-MS methods; and (10) a subfolder of 12 Tesla (12T) FTICR-MS data. This folder contains the CoreMS processed data and three subfolders, one containing the .xml files, one containing the CoreMS output files, and the other containing instructions and scripts for processing the files in CoreMS (https://github.com/EMSL-Computing/CoreMS). All files are .csv, .pdf, .R, .xml, .html, .Rmd, .py, .cal, .json, or .jpg.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Characterization of Carbon Foam Products Made from Coal at Atmospheric Pressure

Carbon foam products are currently manufactured on a commercial scale utilizing a high-pressure autoclave in batch mode. In an effort to increase manufacturing speed and reduce cost, carbon foam products (both panels and aggregates) were produced at atmospheric pressure in a continuous belt kiln. Here, the microstructure, properties, and performance of these materials were characterized and assessed in various applications. Lightweight aggregate was explored for use as a proppant, as well as it use in concrete and asphalt. The thermal conductivity, water permeability, and fire resistance of panels were evaluated, and its performance with respect to screw pullout was compared against conventional building materials. Some interesting performance aspects and potential for future work was revealed. This work was supported by a cooperative agreement with the Department of Energy – National Energy Technology Laboratory (DE-FOA-0002185, Area of Interest 4: Coal-Derived Carbon Foam Produced via a Continuous Process, award number DE-FE-0031992).

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2024

Performance Comparison of Machine Learning Models for Ultrasonic Nondestructive Evaluation of Alkali-Silica Reaction in Concrete

Alkali-silica reaction (ASR) causes concrete degradation, leading to cracking, rebar corrosion, and reduced structural integrity, which raises safety concerns. Ultrasonic nondestructive evaluation (NDE) effectively assesses concrete properties and monitors ASR progression. However, its deployment and analysis require specialized expertise and subjective interpretation. As computational power increases, artificial intelligence (AI) and machine learning (ML) algorithms are increasingly being used to automate NDE data analysis across various industries for AI-assisted automation. Regulatory agencies are adapting to this technological shift, prompting a need to evaluate current ML technologies’ capabilities and limitations in assessing concrete material properties and damage. This report presents a comparative analysis of four ML regression models for predicting concrete material damage induced by ASR expansion using long-term ultrasonic data monitoring. The models investigated include linear regression (LR), support vector regression (SVR), shallow neural networks (NN), and deep neural networks (DNN). LR, SVR, and shallow NN models use features extracted from ultrasonic signals, whereas the DNN model processes time-domain ultrasonic signals and frequency spectra directly. The study systematically compared the models’ performance from various perspectives, including model input, prediction performance, and generalization ability. The findings indicate significant variability in model performance, with some ML algorithms achieving very high or very low prediction accuracy depending on the preprocessing and feature engineering (extraction and selection) applied. Key insights include the observation that shallow ML models (LR, SVR, and shallow NNs) require meticulous preprocessing and feature extraction to achieve high accuracy. In contrast, the DNN model, although it bypasses the need for feature engineering, necessitates extensive preprocessing to mitigate noise and computational demands. The SVR model emerged as the top performer among the shallow models, and the DNN model exhibited superior performance on specific datasets but struggled with generalization across specimens from different batches. Additionally, the SVR model is sensitive to temperature variations, whereas the DNN model is robust in this regard. Using recurrent neural networks is recommended for future ASR expansion prediction studies. Recurrent neural networks’ inherent ability to capture temporal dependencies and long-term patterns makes them well suited for analyzing sequential ultrasonic monitoring data. Overall, the results and conclusions of this study could provide insights into the capabilities and effectiveness of ML when applied to ultrasonic NDE data and help identify best practices for using ML for ultrasonic NDE of concrete material properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A graphics processing unit accelerated sparse direct solver and preconditioner with block low rank compression

We present the GPU implementation efforts and challenges of the sparse solver package STRUMPACK. The code is made publicly available on github with a permissive BSD license. STRUMPACK implements an approximate multifrontal solver, a sparse LU factorization which makes use of compression methods to accelerate time to solution and reduce memory usage. Multiple compression schemes based on rank-structured and hierarchical matrix approximations are supported, including hierarchically semi-separable, hierarchically off-diagonal butterfly, and block low rank. Here, in this paper, we present the GPU implementation of the block low rank (BLR) compression method within a multifrontal solver. Our GPU implementation relies on highly optimized vendor libraries such as cuBLAS and cuSOLVER for NVIDIA GPUs, rocBLAS and rocSOLVER for AMD GPUs and the Intel oneAPI Math Kernel Library (oneMKL) for Intel GPUs. Additionally, we rely on external open source libraries such as SLATE (Software for Linear Algebra Targeting Exascale), MAGMA (Matrix Algebra on GPU and Multi-core Architectures), and KBLAS (KAUST BLAS). SLATE is used as a GPU-capable ScaLAPACK replacement. From MAGMA we use variable sized batched dense linear algebra operations such as GEMM, TRSM and LU with partial pivoting. KBLAS provides efficient (batched) low rank matrix compression for NVIDIA GPUs using an adaptive randomized sampling scheme. The resulting sparse solver and preconditioner runs on NVIDIA, AMD and Intel GPUs. Interfaces are available from PETSc, Trilinos and MFEM, or the solver can be used directly in user code. We report results for a range of benchmark applications, using the Perlmutter system from NERSC, Frontier from ORNL, and Aurora from ALCF. For a high frequency wave equation on a regular mesh, using 32 Perlmutter compute nodes, the factorization phase of the exact GPU solver is about 6.5× faster compared to the CPU-only solver. The BLR-enabled GPU solver is about 13.8× faster than the CPU exact solver. For a collection of SuiteSparse matrices, the STRUMPACK exact factorization on a single GPU is on average 1.9× faster than NVIDIA’s cuDSS solver.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Core Design Optimization of the Westinghouse Lead Fast Reactor

Westinghouse is pursuing an advanced Nuclear Power Plant design based on Lead Fast Reactor (LFR) technology for global commercialization. To achieve an optimal combination of key attributes, such as safety, sustainability, and economic competitiveness, Westinghouse and ANL partnered in developing and applying a formalized core design optimization strategy. An LFR analysis workflow was developed to automate a suite of reactor physics, fuels performance, safety, and economics simulations on a selected LFR concept. The workflow streamlines analysis of a wide range of LFR designs with different dimensions and fuel types to assess their viability and economic performance, significantly reducing human processing time and risks of processing errors. The LFR optimization exercise was defined, resulting in selection of the design constraints (geometric, neutronics, thermo-mechanical, safety, thermal-hydraulics, and economics) and performance metrics researched (minimization of both the fuels LCOE and the first core inventory cost). A total of 14 varied design parameters were considered, including assembly dimensions, coolant temperature, and enrichment distribution throughout the core. The LFR analysis workflow was connected to DAKOTA for sensitivity and optimization analyses. Due to the extremely large size of the potential LFR optimization solution space relative to the computing time required to characterize one LFR solution, a multi-stage optimization approach was proposed to breakdown the problem into several stages with more reasonable sizes. This optimization approach enabled finding various viable core solutions with different cost tradeoffs that were considered by Westinghouse and justify selection of a smaller core with multi-batch 2-year cycle length.

Stauff, Nicolas E.↗