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At least 973 records · Page 54

A catalytic oligomeric motor that walks along a filament track

Most biological motors in the cell execute chemically powered conformational changes as they walk on biopolymer filaments in order to carry out directed transport functions. Synthetic motors that operate in a similar manner are being studied since they have the potential to perform similar tasks in a variety of applications. In this paper, a synthetic nanomotor that moves along a filament track, without invoking motor conformational changes, is constructed and its properties are studied in detail. The motor is an oligomer comprising three linked beads with specific binding properties. The filament track is a stiff polymer chain, also described by a linear chain of linked coarse-grained molecular groups modeled as beads. Reactions on the filament that are catalyzed by a motor bead and use fuel in the environment, in conjunction within the binding affinities of the motor beads to the filament beads, lead to directed motion. The system operates out of equilibrium due to the state of the filament and supply of fuel. The motor, filament, and surrounding medium are all described at microscopic level that permits a full analysis of the motor motion. A stochastic model that captures the main trends seen in the simulations is also presented. The results of this study point to some of the key features that could be used to construct nanomotors that undergo biased walks powered by chemical reactions on filaments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Towards an astronomical foundation model for stars with a transformer-based model

ABSTRACT Rapid strides are currently being made in the field of artificial intelligence using transformer-based models like Large Language Models (LLMs). The potential of these methods for creating a single, large, versatile model in astronomy has not yet been explored. In this work, we propose a framework for data-driven astronomy that uses the same core techniques and architecture as used by LLMs. Using a variety of observations and labels of stars as an example, we build a transformer-based model and train it in a self-supervised manner with cross-survey data sets to perform a variety of inference tasks. In particular, we demonstrate that a single model can perform both discriminative and generative tasks even if the model was not trained or fine-tuned to do any specific task. For example, on the discriminative task of deriving stellar parameters from Gaia XP spectra, we achieve an accuracy of 47 K in Teff, 0.11 dex in log g, and 0.07 dex in [M/H], outperforming an expert XGBoost model in the same setting. But the same model can also generate XP spectra from stellar parameters, inpaint unobserved spectral regions, extract empirical stellar loci, and even determine the interstellar extinction curve. Our framework demonstrates that building and training a single foundation model without fine-tuning using data and parameters from multiple surveys to predict unmeasured observations and parameters is well within reach. Such ‘Large Astronomy Models’ trained on large quantities of observational data will play a large role in the analysis of current and future large surveys.

Leung, Henry W. (ORCID:0000000200362752)↗

Surrogate Models for TREAT Transient Calculations

The Transient Reactor Test Facility (TREAT) at Idaho National Laboratory (INL) is currently preparing for resumption of operation after more than 20 years in a long-term standby state. In parallel with preparation for operations and a new transient testing program, the DOE-NE Advanced Modeling and Simulation program (NEAMS) has been supporting the development of three-dimensional transient multi-physics modeling capabilities within the reactor physics application MAMMOTH [1]. Recently, the MAMMOTH reactor physics team has begun development of uncertainty and sensitivity analysis for the TREAT core. This research will be used to support the analysis of reactor operation and experiment planning. Traditional approaches, i.e., Monte Carlo simulations, for such tasks require a large number of model evaluations under both steady state and transient conditions. However, exhaustive sets of sampling runs are simply not practical here since evaluations of each model can take a substantial amount of time. A solution to this problem is to build a surrogate model employing a smaller number of model evaluations. The surrogate model is designed to provide an accurate and fast approximation to the detailed TREAT model. In this manner, the surrogate model can be used in place of the TREAT transient model for uncertainty and sensitivity analysis at a fraction of the computational cost. The high dimensional model representation (HDMR) [2] method is employed here for approximating the responses of interest in terms of functions of lower dimensions. This method has been implemented in RAVEN [3] and all TREAT transient calculations are performed using the multiphysics code MAMMOTH. In addition, a code interface has also been developed in order to couple RAVEN with MAMMOTH. The surrogate model is then tested and compared for the MAMMOTH model of the TREAT startup testing program Transient Test #15 core [4], and its accuracy is measured by its ability to estimate the mean, coefficient of variance, skewness, excess kurtosis and probability density function of the outputs of Transient Test #15 model, as well as root mean square error metric.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Utilization of GIS technology to support development of flow and contaminant fate and transport models at US DOE sites - 15457

U.S. Department of Energy (DOE) sites have accumulated years of data and millions of spatial and temporal records related to the hydrological cycle, contaminant transport, and parameters of remediation technologies. In addition, numerical models which use field monitoring data to help understand flow and transport produce gigabytes of computed spatial and temporal data for each computation node. There is a need therefore for an advanced spatial data structure that can be used to address the management, processing, and analysis of spatial and temporal numerical modeling data derived from multiple sources. This can be accomplished using a geo-database. The development of an ArcSDE geo-database facilitates the centralized storage, backup, accessibility, organization, and management of model configuration and computed simulation data, putting it into a structured, coherent, and logical computer-supported system. GIS data processing and automation would enable faster and hence more complex analyses of field test data. The Applied Research Center (ARC) at Florida International University (FIU) has provided analysis of flow and transport for several watersheds at DOE's Oak Ridge Reservation (ORR), including East Fork Poplar Creek (EFPC), Upper EFPC in the Y-12 National Security Complex area (Y-12 NSC) and White Oak Creek (WOC). Integrated surface and subsurface flow, fate and transport models were developed to provide analysis of contaminant patterns within each watershed. In addition, digital monitoring data available from the Oak Ridge Environmental Information System (OREIS) related to mercury (Hg) contamination and remediation within these watersheds was used for calibration and verification of the model. Experimental studies were also carried out which provided kinetic and equilibrium data about important parameters related to Hg transport, speciation and methylation/demethylation kinetics within the watershed. Geographic Information Systems (GIS) technology was employed to support the modeling work through storage and geo-processing of spatial and temporal data required by the models and to produce hydrogeological maps for visualization. An ArcGIS geo-database was developed for centralized storage and management of experimental and computed model data and its capabilities were extended over the years using tools such as ModelBuilder combined with Python scripting to automate repetitive tasks, perform statistical analyses and generate maps and reports. The hydrologic geo-database model developed possesses a structure that enables linkage with scalable hydrologic modeling tools/applications to model hydrologic systems, and in this case, enables the testing of the potential impacts of various remediation scenarios on the ORR watersheds. The ArcSDE geo-database can also be used to automate and simplify the process of calling stored GIS and time series data. This geo-database can serve as a tool for contaminant flow and transport analyses which require large amounts of high-quality spatial and temporal data in order to ensure reliability and validity of modeling results. The existing geo-database structure developed for the hydrological modeling at ORR was designed to be replicable for application at other DOE sites. An investigation of downloadable free/open source GIS software along with required security protocols to facilitate online querying of the database was also conducted to determine methods by which project-derived data can be more easily shared with other project stakeholders such as DOE personnel and site contractors. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Three-dimensional x-ray fluorescence mapping of a gold nanoparticle-loaded phantom

Purpose : X-ray fluorescence (XRF) is a promising technique with sufficient specificity and sensitivity for identifying and quantifying features in small samples containing high atomic number (Z) materials such as iodine, gadolinium, and gold. In this study, the feasibility of applying XRF to early breast cancer diagnosis and treatment is studied using a novel approach for three-dimensional (3D) x-ray fluorescence mapping (XFM) of gold nanoparticle (GNP)-loaded objects in a physical phantom at the technical level. Methods : All the theoretical analysis and experiments are conducted under the condition of using x-ray pencil beam and a compactly integrated x-ray spectrometer. The penetrability of the fluorescence x-rays from GNPs is first investigated by adopting a combination of BR12 with 70 mm/50 mm in thickness on the excitation/emission path to mimic the possible position of tumor goldin vivo. Then, a physical phantom made of BR12 is designed to translate in 3D space with three precise linear stages and subsequently the step by step XFM scanning is performed. The experimental technique named as background subtraction is applied to isolate the gold fluorescence from each spectrum obtained by the spectrometer. Afterwards, the attenuations of both the incident primary x-ray beam with energies beyond the gold K-edge energy (80.725 keV) and the isolated gold K{sub α} fluorescence x-rays (65.99 –69.80 keV) acquired after background subtraction are well calibrated, and finally the unattenuated K{sub α} fluorescence counts are used to realize mapping reconstruction and to describe the linear relationship between gold fluorescence counts and corresponding concentration of gold solutions. Results : The penetration results show that the goldK{sub α} fluorescence x-rays have sufficient penetrability for this phantom study, and the reconstructed mapping results indicate that both the spatial distribution and relative concentration of GNPs within the designed BR12 phantom can be well identified and quantified. Conclusions : Although the XFM method in this investigation is still studied at the technical level and is not yet practical for routinein vivo mapping tasks with GNPs, the current penetrability measurements and phantom study strongly suggest the feasibility to establish and develop a 3D XFM system.

61 RADIATION PROTECTION AND DOSIMETRY↗

Improving microstructures segmentation via pretraining with synthetic data

Image analysis of material microstructures through microscopy is an integral capability in the field of materials science. The topological and chemical information obtained through microscopy allow us to draw vital connections between material microstructures, properties, and processing. While scanning electron microscopy (SEM) is able to yield a considerable wealth of information interpretable by the intuition of experts, there has been considerable interest in using machine learning, convolutional neural networks (CNNs) in particular, for such image analysis task. Training CNNs for an image analysis task requires a large annotated dataset. However, in many materials science applications, obtaining a large annotated dataset is cost and labor intensive. In this work, we study the use of synthetic data to enlarge the available annotated experimental data of uranium oxide. We utilize a modified Potts model to simulate uranium oxide particles with morphologies similar to those observed experimentally. We then leverage an image-to-image translation model to synthesize the simulated particles as if they are acquired with SEM. Through this process, we obtain pairs of particle images and their corresponding SEM representations, which corresponds to pairs of annotations and images. Unlike previous works, we leverage synthetic data for pretraining a CNN model prior, and finetune that model further with experimental data. We experimentally demonstrate that using synthetic data as incremental learning process benefits the overall performance compared to training a model on combined synthetic and experimental data.

36 MATERIALS SCIENCE↗

FINAL SCIENTIFIC REPORT Southwest United States of America – Distributed Technology Training Consortia (SWUSA-DTTC) Contract Number: DE-EE0006339

The Southwest United States of America – Distributed Technology Training Consortia (SWUSA-DTTC) leveraged the highest concentration of renewable resources in the U.S. as well as operation of the leading independent microgrid installations and other distributed technologies to collect and analyze real-time data streams, advance power system simulations and analysis, identify educational and training gaps and develop solutions-focused curricula. The SWUSA-DTTC consortium posed a unique collaboration between universities and utilities to ensure that classes were focused on subjects and topics of interest to the utilities and ones that had practical benefit related to the preparedness for accommodating high penetration of solar and other distributed energy technologies. This approach to have a close collaboration and shared effort to develop the course content and curriculum is unique and a significant departure from conventional course development. This coursework and training was intended to endure over a long time horizon (10-20 year time frame), and include professionals over the entire Southwest region and the rest of the US, and even outreach into foreign countries. Project Objectives In order to support the increase in power systems research, development, and analytical capacity, the SWUSA-DTTC brought together respected professors in Power Systems education, student/professor research and development, and valuable industry and utility experience. Through this program, the partnered universities created and/or modified existing curricula available to students and professionals in the form of university courses, short courses, videos, consortia-led training, and online materials. During this time, the supporting vendors and utilities provided the SWUSA-DTTC with technical advisory roles as well as providing input and feedback in terms of utility and related energy industry needs. The goals were to create power and energy systems training, curricula, and workforce preparedness through the inclusion of data collection and analysis, power systems expertise, and application-specific training activities which build on fundamental principles, modeling and simulation tools, field-immersed training and methods of performance validation. The outcome of the program was to result in better prepared and greater number of graduates ready to contribute to the field of power systems which depend upon the safe, reliable and efficient generation sources which make up an increasingly diverse mix of renewable power. Additionally, the program was to deliver critical training modules which are intended to support mid-career professionals and be woven into utility training programs used all over the country. Discontinuation Summary On September 29, 2014, Electricore received notice of discontinuation of federal funding under subject Award DE-EE0006339. DOE’s notice of discontinuation was the first indication provided to Electricore that the work completed against Task 1 - Program Planning and Evaluation during Budget Period 1 was inadequate. Significantly, the discontinuation was based in large part on the erroneous assertion that many of the tasks were incomplete as indicated in the Continuation Application. However, the Continuation Application was submitted July 29, 2014, while the period of performance for this last quarter in Budget Period 1 did not end until September 30, 2014. Accordingly, the performance for this last quarter in Budget Period 1 will be reported in the upcoming Quarterly Report which is not due until October 30, 2014. Nevertheless, in response to DOE’s letter and in further support of Electricore’s Continuation Application, we are providing a detailed status demonstrating adherence to all program requirements for each Task 1, Budget Period 1 SOPO activity and milestones in response to the DOE review.

14 SOLAR ENERGY↗

Uncertainties in Local Intense Precipitation Flood Modeling

In the Task 1 report for the U.S. Nuclear Regulatory Commission (NRC) funded Local Intense Precipitation (LIP) Probabilistic Flood Hazard Assessment (PFHA) Pilot Study, the Pacific Northwest National Laboratory (PNNL) reviewed hydrologic and hydraulic modeling approaches for estimation of LIP flooding and their implementation in readily available simulation software packages (Prasad and Yuan 2020). NRC’s interest is in developing guidance for performing LIP PFHA at nuclear power plant (NPP) sites. This report describes the work done under Task 2 of the study that focused on describing uncertainties associated with LIP flood modeling. Two main types of uncertainties exist in LIP flood modeling: (1) aleatory uncertainties that arise from the inherent natural variability of the hydrometeorological system and (2) epistemic uncertainties that arise from the analysts’ incomplete knowledge of the hydrometeorological and site configuration. Principal sources for aleatory variability in LIP flood simulations at NPP sites include precipitation (i.e., magnitude, duration, and temporal distribution of LIP events), initial conditions (e.g., soil moisture content, stormwater drainage discharge, surface storage), boundary conditions (e.g., upstream discharge, downstream water surface elevations), and long-term temporal trends (e.g., climate change). This report describes approaches used for estimating the aleatory variability in precipitation including precipitation-frequency analysis, numerical weather prediction, and stochastic weather generation. Data sources that can be used to estimate aleatory variability in initial and boundary conditions are also described. Approaches to include effects of long-term trends like those from climate change into estimation of aleatory variability are summarized. Sources of epistemic uncertainty in LIP flood simulations at NPP sites include process representation (e.g., multiple approaches to represent runoff generation, stormwater drainage, and hydraulic routing), site configurations (e.g., site layout, flow features, status of temporary flood protection, blockage of drains), model resolution, and long-term temporal trends (e.g., known/planned site alterations, land-use changes at and in the vicinity of the site). The report describes alternative process representations (methods and models), particularly those implemented in the LIP flood simulation software packages reviewed in Task 1 report, and lists the associated model parameters. Approaches for estimating model parameters when surface and subsurface water exchanges occur are also described.

42 ENGINEERING↗

AI Model Benchmarking for Nonproliferation Applications: Steel Thread Benchmarking Task Force Technical Report (Rev. 2)

Steel Thread is a NA-22 venture that seeks to build trustworthy, reliable AI models that can be used in a wide variety of nonproliferation tasks. A key aspect of building these models is developing appropriate benchmarks and evaluation methods, which will enable the venture to identify and adapt models to provide the most value in the nonproliferation domain. Benchmarks must be relevant to key tasks in this domain, such as question answering, information retrieval, document summarization and classification, consensus analysis, and image and data analysis. This report 1) provides an overview of benchmark design, evaluation, and challenges; 2) reviews a variety of open benchmarks, with a focus on language models and tasks; and 3) identifies benchmarks that are most relevant to Steel Thread. This report is intended to serve as a basis for further efforts to classify and evaluate benchmarks and their correlation with success on nonproliferation-specific tasks. The Steel Thread venture has defined benchmarks to be a particular combination of a dataset (or datasets) and a metric (or metrics) conceptualized as representing one or more specific tasks or sets of abilities for a specific modality. It is adopted by a research community as a shared framework for comparing methods.1 It includes 1) Data: Labeled (a designated subset not used for training, which could be all the data), 2) Metric: A way to quantify performance, 3) Task/Ability: What the benchmark is testing, 4) Protocol: A structured and repeatable evaluation process, 5) Baseline/Reference Model: For comparison; could be statistical, rule-based, SME-derived, or another model, and 6) Maintenance Plan: to update with new information over time; important for long-term utility. For further clarity, the definition includes what a benchmark, in this context, is not. It is not a corpus of training data, specific to a model (it is intended to apply to a range of models), a universal evaluation of performance, a guarantee that the ‘top’ model on the leaderboard will be the best fit for every specific use case, an all-encompassing proof of a model’s universal quality, nor is it a one-size-fits-all measure of success. It does not cover every real-world constraint (like operational, ethical, or cost considerations), a systems integration test, or a unit test. This definition was inspired by and resulted from discussions within the Steel Thread Benchmarking Task Force. This group was formed to define what we would mean as a benchmark within Steel Thread but persisted as the need to develop a thorough understanding of the large and expanding existing benchmarking space. This technical report is a result of the group’s divide and conquer approach to exploring this space. The release of benchmarks might not be progressing as quickly as model development, but it is moving very fast, as many benchmarks quickly become saturated, when state-of-the-art models score so close to the benchmark’s ceiling that their results are virtually indistinguishable. At that point, the test no longer differentiates between new systems, so researchers usually stop reporting scores as the benchmark no longer informs about improvements from the next generation of models. In the OpenAI announcement of GPT-5, they reported results on six flagship public benchmarks (AIME 2025, SWE-bench Verified, Aider Polyglot, MMMU, HealthBench Hard, GPQA) but the full system-card covers roughly thirty-five separate evaluations, comprising hundreds of test task items in total. There have been some efforts to summarize benchmarks in specific fields, like for text-to-image generation, but these surveys have had a narrow methodology scope. Therefore, a comprehensive survey of all benchmarks or even all benchmarks that could be relevant to Steel Thread is outside of the scope of this report. We chose some specific benchmarks to investigate in detail.

97 MATHEMATICS AND COMPUTING↗

FINAL TECHNICAL AND ECONOMIC FEASIBILITY STUDY ON THE APPLICATION OF A HEAT INTEGRATED POST-COMBUSTION CO2 CAPTURE SYSTEM WITH HITACHI ADVANCED SOLVENT INTO EXISTING COAL-FIRED POWER PLANT

This report contains the results of a techno-economic assessment (TEA) conducted of a heat integrated post-combustion CO2 capture process with Hitachi advanced solvent for retrofit into an existing coal-fired power plant (but treated as greenfield plant on cost analysis). The process has been developed by the University of Kentucky Center for Applied Energy (UK CAER). EPRI was chiefly responsible for this analysis, with significant input from WorleyParsons, Hitachi Power Systems America (Hitachi) and UK CAER. The project also involves the design, fabrication, installation, testing, and analyses of a slipstream facility located at L&GE-KU’s E.W. Brown Generating Station to demonstrate the UK CAER carbon capture system that could utilize heat integration with the main power plant. The design, start-up, and baseline of the pilot system was performed with a generic 30 wt% MEA solvent to obtain data for direct comparison with the DOE/NETL Reference Case followed by testing Hitachi’s proprietary solvent H3-1. In this techno-economic analysis, two cases utilizing the UK CAER process are compared, using different approach temperatures and solvent, against the DOE/NETL Reference Case (Case 10). The results are shown comparing the energy demand for post-combustion CO2 capture and the net higher heating value (HHV) efficiency of the power plant integrated with the post-combustion capture (PCC) plant. A levelized cost of electricity (LCOE) assessment was performed showing the costs of the options presented in the study. The key factors contributing to the reduction of LCOE were identified as CO2 partial pressure increase at the flue gas inlet, thermal integration of the process, and performance of the Hitachi H3-1 solvent. Recent UK CAER process pilot-scale testing data and process simualtion data showed that the packing heights of absorber and stripper columns were significantly oversized in the prelimanary TEA (Task 2 of this project) and thus updated in this final TEA for the H3-1 case only. In addition, the solvent make-up cost for H3-1 was updated based on lattest test results. Finally, a heat integration with the main power plant was applied in this final TEA to increase overall energy effciency for both the MEA and H3-1 cases. Additonal reductions in capital and operational costs are expected but not taken into account here. Shorter columns result in reduced pressure drops, smaller blower head and pump hydraulic head requirements. An increase in overall energy efficiency resuls in a decreased size of the power plant, the CCS and a reduced parasitic steam requirement to the CCS. The net efficiency of the UK CAER integrated PC power plant with CO2 capture changes from 26.2% for the Reference Case 10 plant in 2010 revised DOE/NETL baseline report to 27.6% for the MEA options considered, and 29.1% for the options utilizing the Hitachi advanced solvent. The UK CAER Process + Hitachi case also produces an extra 30.9 MW of generation compared to the UK CAER Process + MEA case and total 60.9 MW more than DOE Case 10. LCOE ($/MWh) values are $172.08/MWh for the MEA option and $157.65/MWh for the Hitachi H3-1 solvent cases considered in comparison to $189.59/MWh in January 2012 dollar for the Reference Case 10. The UK CAER CCS process with MEA case lowers energy consumption for CO2 capture to 1340 Btu/lb-CO2 captured as compared to 1540 Btu/lb-CO2 in the Reference Case 10. The UK CAER CCS process with H3-1 case further lowers energy consumption for CO2 capture to 973 Btu/lb-CO2 captured, for an advantage of 36.8% less energy consumption than Case 10. The study also shows 38.1% less heat rejection associated with the carbon capture system from 3398 MBtu/hr (Case 10) to 2104 MBtu/hr for the UK CAER + MEA system. Heat rejection is reduced to 2464 MBtu/hr in the UK CAER + H3-1 case, for a 27.5 % decrease compared to Case 10. Modeling outputs show that in the UK CAER process, the cooling water that is 2-5°C cooler than conventional cooling tower water can be achieved for ambient conditions common to the midwest and other regions. The results from the techno-economic assessment show that the proposed technology can be investigated further as a viable alternative to conventional CO2 capture technology. The evaluation also shows the effect of the critical parameters on the LCOE, with the main variables being the approach temperature and CO2 partial pressure increase at the flue gas inlet. A summary of the key advantages of the UK CAER Process + H3-1 case for LCOE and other economic factors compared to the DOE Case 10 is as follows: • A lower variable operating cost by $1.56/MWh ($1.08MWh less than the UK CAER Process + MEA Case), a 11.7% reduction compared to the DOE Case 10 • A lower COE by $25.32MWh ($13.94/MWh lower than the UK CAER Process + MEA Case), a 16.9% reduction compared to the DOE Case 10 • A lower LCOE by $31.94/MWh ($17.51/MWh lower than the UK CAER Process + MEA Case), a 16.9% reduction compared to the DOE Case 10 • A lower cost of CO2 captured by $18.65/tonne CO2 ($9.44/tonne CO2 lower than the UK CAER Process + MEA Case), a 30.4% reduction compared to the DOE Case 10 • A lower cost of CO2 avoided by $34.95/tonne CO2 ($18.53 tonne CO2 lower than the UK CAER Process + MEA Case), a 38.7% reduction compared to the DOE Case 10

Bhown, Abhoyjit S.↗

Disentangling direct from indirect relationships in association networks

Networks are vital tools for understanding and modeling interactions in complex systems in science and engineering, and direct and indirect interactions are pervasive in all types of networks. However, quantitatively disentangling direct and indirect relationships in networks remains a formidable task. Here, we present a framework, called iDIRECT (Inference of Direct and Indirect Relationships with Effective Copula-based Transitivity), for quantitatively inferring direct dependencies in association networks. Using copula-based transitivity, iDIRECT eliminates/ameliorates several challenging mathematical problems, including ill-conditioning, self-looping, and interaction strength overflow. With simulation data as benchmark examples, iDIRECT showed high prediction accuracies. Application of iDIRECT to reconstruct gene regulatory networks in Escherichia coli also revealed considerably higher prediction power than the best-performing approaches in the DREAM5 (Dialogue on Reverse Engineering Assessment and Methods project, #5) Network Inference Challenge. In addition, applying iDIRECT to highly diverse grassland soil microbial communities in response to climate warming showed that the iDIRECT-processed networks were significantly different from the original networks, with considerably fewer nodes, links, and connectivity, but higher relative modularity. Further analysis revealed that the iDIRECT-processed network was more complex under warming than the control and more robust to both random and target species removal ( P < 0.001). As a general approach, iDIRECT has great advantages for network inference, and it should be widely applicable to infer direct relationships in association networks across diverse disciplines in science and engineering.

59 BASIC BIOLOGICAL SCIENCES↗

Highly Efficient Separation/Recycling Palladium(II) Ions from Aqueous Solutions by Silica Gel-Coated Graphene Oxide Modified with Mercapto Groups

The separation and recovery of precious metals from secondary resources is an extremely important and challenging task. Herein, a novel sorbent is successfully prepared by chemical grafting and utilized for the extraction and separation of Pd(II) ions from aqueous solutions. Various characterization techniques, including Fourier transform infrared spectroscopy, scanning electron microscopy, Brunauer–Emmett–Teller, X-ray photoelectron spectroscopy, and element analysis, are employed to study the structure, morphology, porous nature, and chemical composition of the as-prepared SiO{sub 2}@GO-SH nanocomposites. The adsorption of Pd(II) ions on the SiO{sub 2}@GO-SH can be described by the pseudo-second-order model and Langmuir isotherm model. The adsorption equilibrium has been attained within 90 min and the maximum adsorption capacity of 423.2 mg g{sup −1} was attained at pH 3.5 and T = 308 K. The results reveal that SiO{sub 2}@GO-SH exhibits an excellent adsorption performance towards Pd(II) ions. In addition, we have proposed the adsorption mechanism for Pd(II) ions on the SiO{sub 2}@GO-SH surface. The adsorption of Pd(II) in SiO{sub 2}@GO-SH is a chemisorption process, where partial adsorbed Pd(II) ions are reduced to Pd(0) by functional groups (-SH) in the SiO{sub 2}@GO-SH. The results indicate that SiO{sub 2}@GO-SH can serve as a promising sorbent for the efficient separation and recovery of palladium from the palladium-containing secondary resources.

36 MATERIALS SCIENCE↗

A versatile machine learning workflow for high-throughput analysis of supported metal catalyst particles

Accurate and efficient characterization of nanoparticles (NPs), particularly regarding particle size distribution, is essential for advancing our understanding of their structure-property relationship and facilitating their design for various applications. In this study, we introduce a novel two-stage artificial intelligence (AI)-driven workflow for NP analysis that leverages prompt engineering techniques from state-of-the-art single-stage object detection and large-scale vision transformer (ViT) architectures. This methodology is applied to transmission electron microscopy (TEM) and scanning TEM (STEM) images of heterogeneous catalysts, enabling high-resolution, high-throughput analysis of particle size distributions for supported metal catalyst NPs. The model's performance in detecting and segmenting NPs is validated across diverse heterogeneous catalyst systems, including various metals (Ru, Cu, PtCo, and Pt), supports (silica (SiO 2 ), γ-alumina (γ-Al 2 O 3 ), and carbon black), and particle diameter size distributions with mean and standard deviations ranging from 1.6 ± 0.2 nm to 9.7 ± 4.6 nm. The proposed machine learning (ML) methodology achieved an average F1 overlap score of 0.91 ± 0.01 and demonstrated the ability to disentangle overlapping NPs anchored on catalytic support materials. The segmentation accuracy is further validated using the Hausdorff distance and robust Hausdorff distance metrics, with the 90th percent of the robust Hausdorff distance showing errors within 0.4 ± 0.1 nm to 1.4 ± 0.6 nm. In conclusion, our AI-assisted NP analysis workflow demonstrates robust generalization across diverse datasets and can be readily applied to similar NP segmentation tasks without requiring costly model retraining.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Landrush: Rethinking In-Situ Analysis for GPGPU Workflows

In-situ analysis on the output data of scientific simulations has been made necessary by ever-growing output data volumes and increasing costs of data movement as supercomputing is moving towards exascale. With hardware accelerators like GPUs becoming increasingly common in high end machines, new opportunities arise to co-locate scientific simulations and online analysis performed on the scientific data generated by the simulations. However, the asynchronous nature of GPGPU programming models and the limited context-switching capabilities on the GPU pose challenges to co-locating the scientific simulation and analysis on the same GPU. This paper dives deeper into these challenges to understand how best to co-locate analysis with scientific simulations on the GPUs in HPC clusters. Specifically, our 'Landrush' approach to GPU sharing proposes a solution that utilizes idle cycles on the GPU to provide an improved time-to-answer, that is, the total time to run the scientific simulation and analysis of the generated data. Landrush is demonstrated with experimental results obtained from leadership high-end applications on ORNL's Titan supercomputer, which show that (i) GPU-based scientific simulations have varying degrees of idle cycles to afford useful analysis task co-location, and (ii) the inability to context switch on the GPU at instruction granularity can be overcome by careful control of the analysis kernel launches and software-controlled early completion of analysis kernel executions. Results show that Landrush is superior in terms of time-to-answer compared to serially running simulations followed by analysis or by relying on the GPU driver and hardwired thread dispatcher to run analysis concurrently on a single GPU.

Computer Science↗

Status Report on the Water-Based NSTF RCCS Capability: Preparations and Design for the Transformation of the Natural Convection Shutdown Heat Removal Test Facility (NSTF) From Air to Water-based Cooling

The following report provides an overview of the current status of the water-based transformation, including details of the design, geometry, and fabrication of the test section and network piping, for the ½ scale water-based NSTF program at Argonne National Laboratory. In early FY2015, efforts towards a water-based design began in parallel with on-going air-based work, and began by identifying top level objectives of the transformation. Scaling studies and preparation tasks with computational modeling were carried out to guide the design decisions, minimize distortions, and ensure relevant data among scales. This entailed close collaboration with AREVA, whose water-based RCCS (included as part of their 625 MWt SC-HTGR) served as the primary design basis for incorporation into the NSTF. A literature review of previous works was made, with an emphasis placed on similar facilities, relevance to passive decay heat removal, and details pertaining to two-phase flow and measurement techniques. The study focused on input from key designers and a thermal analysis of existing cooling panels (e.g. at TAMU and UW-Madison) and two proposed AREVA cooling panels. A base case was used as a reference point for parametric studies of effects from varying tube spacing (pitch), tube diameter, fin thickness, and materials. Then, a structural analysis was performed to ensure safe material stresses during high temperature operation. Details of the pipe network geometry and guidelines for design of the water storage tank are finally presented, followed by engineering drawings in the appendix. The results of this study have identified a suitable configuration to support both the ANL/DOE project goals and the DOE vision to provide AREVA with data suitable for characterizing the RCCS of their full scale HTGR design. The dimensions were not selected for optimal RCCS performance, but instead to serve as a representative yet bounding configuration for future implementation into a full scale design. Scaling distortions are unavoidable; however, they can be accurately predicted based on earlier works of derived similarity solutions. Flexibility remained a primary design philosophy, and will allow the test facility to easily accommodate future alterations. The final design for the test section and network piping is as follows: riser tubes: 1.5” Schedule 160, 5.91” (150-mm) pitch, 304L stainless, heat transfer panels: 5/16” plates, 4.01” (102-mm) width, full penetration weld to risers, 304L stainless, split into 4 panels per riser separated by horizontal 1/8” gaps, test section: Eight (x8) riser tubes and nine (x9) heat transfer panels, fabricated into banks of two (x2) riser tubes and three (x3) fins, joined to form single section, and network geometry: 4.0” Schedule 40, 304L stainless. Details of the water storage tank will reflect competing effects such as thermal hydraulic phenomena during single and two-phase operation. These considerations include mixing during single-phase jet penetration, condensation of rising bubbles during two-phase discharge, bubble entrainment into the liquid outlet, and liquid carry-over into the steam outlet.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

International Benchmarking: A Global Perspective of Workplace Drug and Alcohol Testing

Workplace drug and alcohol testing has been widely implemented in diverse industries and is designed to detect the use of and deter the influence of legal and illegal substances that would impair the ability to perform work that has significant security and safety implications. Across the globe, patterns of drug and alcohol use and abuse and the regulations controlling drug and alcohol use vary by location (e.g., regions, countries, etc.). The prevalence of workplace drug and alcohol testing and protection of individuals’ rights in the workplace similarly tend to exhibit contextual differences. With the advancements in drug-testing technologies and the recent issuance of guidance for additional testing matrices (e.g., oral fluid, hair, etc.) by the U.S. Department of Health and Human Services, gaining a global perspective on the current state of drug and alcohol testing practices and regulations is important for leveraging such advancements to improve the effectiveness of drug and alcohol testing. The U.S. Nuclear Regulatory Commission (NRC) tasked the Pacific Northwest National Laboratory (PNNL) fitness for duty (FFD) team to conduct a benchmarking analysis of international drug and alcohol testing regulations and programs to identify similarities and differences in workplace testing programs and the basis for any differences. The benchmarking study focuses on a policy analysis and benchmarking metrics comparison among different countries and regions. The policy analysis includes the following three types of relevant international and national policies relevant to drug and alcohol testing in the nuclear industry: 1. National drug and alcohol policy 2. Workplace drug and alcohol testing 3. FFD regulations for Nuclear Power Plants The international drug and alcohol benchmarking metrics focusses on the use of blood, breath, urine, hair, and oral fluid in testing; drug and drug metabolite cutoff values; point-of-collection testing devices; roadside testing methodologies; innovations in drug testing; and the extent of availability of such data. Gaining an understanding of workplace drug and alcohol testing in other countries as well as information about new testing methods, matrices, tools, and technologies that other countries have adopted provides NRC with international comparative information regarding the technical basis for such programs and methods as it relates to the protection of worker and public health and safety.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Liquid Chromatography Coupled to Refractive Index or Mass Spectrometric Detection for Metabolite Profiling in Lysate-based Cell-free Systems

Engineering cellular metabolism for targeted biosynthesis can require extensive design-build-test-learn (DBTL) cycles as the engineer works around the cell's survival requirements. Alternatively, carrying out DBTL cycles in cell-free environments can accelerate this process and alleviate concerns with host compatibility. A promising approach to cell-free metabolic engineering (CFME) leverages metabolically active crude cell extracts as platforms for biomanufacturing and for rapidly discovering and prototyping modified proteins and pathways. Realizing these capabilities and optimizing CFME performance requires methods to characterize the metabolome of lysate-based cell-free platforms. That is, analytical tools are necessary for monitoring improvements in targeted metabolite conversions and in elucidating alterations to metabolite flux when manipulating lysate metabolism. In this work, metabolite analyses using high-performance liquid chromatography (HPLC) coupled with either optical or mass spectrometric detection were applied to characterize metabolite production and flux in E. coli S30 lysates. Specifically, this report describes the preparation of samples from CFME lysates for HPLC analyses using refractive index detection (RID) to quantify the generation of central metabolic intermediates and by-products in the conversion of low-cost substrates (i.e., glucose) to various high-value products. The analysis of metabolite conversion in CFME reactions fed with 13 C-labeled glucose through reversed-phase liquid chromatography coupled to tandem mass spectrometry (MS/MS), a powerful tool for characterizing specific metabolite yields and lysate metabolic flux from starting materials, is also presented. Altogether, applying these analytical methods to CFME lysate metabolism enables the advancement of these systems as alternative platforms for executing faster or novel metabolic engineering tasks.

59 BASIC BIOLOGICAL SCIENCES↗

Digital Autoradiography as a novel complementary technique for the investigation of radioactive contamination in nuclear facilities under dismantlement

The detection (location and quantification) of nuclear facilities to be dismantled possible contamination with low-range particles emitters ({sup 3}H, other low-energy β emitters, a emitters) remains a tedious and expensive task. Indeed, usual remote counters show a too low sensitivity to these non-penetrating radiations, while conventional wipe tests are irrelevant for fixed radioactivity evaluation. The only method to accurately measure activity levels consists in sampling and running advanced laboratory analyses (spectroscopy, liquid scintillation counting, pyrolysis...). Such measurements generally induce sample preparation, waste production (destructive analyses, solvents), nuclear material transportation, long durations, and significant labor mobilization. Therefore, the search for the limitation of their number and cost easily conflicts with the necessity to perform a dense screening for sampling (to maximize the representativeness of the samples), in installations of thousands of square meters (floors, wells, ceilings), plus furniture, pipes, and other wastes. To overcome this contradiction, Digital Autoradiography (D. A.) was re-routed from bio molecular research to radiological mapping of nuclear installations under dismantling and to waste and sample analysis. After in-situ exposure to the possibly-contaminated areas to investigate, commercial reusable radiosensitive phosphor screens (of a few 100 cm{sup 2}) were scanned in the proper laboratory device and sharp quantitative images of the radioactivity could be obtained. The implementation of geostatistical tools in the data processing software enabled the exhaustive characterization of concrete floors at a rate of 2 weeks / 100 m{sup 2}, at lowest costs. Various samples such as drilled cores, or tank and wood pieces, were also successfully evaluated with this method, for decisive results. Thanks to the accurate location of potential contamination spots, this approach ensures relevant and representative sampling for further laboratory analyses and should be inserted in the range of common tools used in dismantling. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗