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Background and Roadmap for a Distributed Computing and Data Ecosystem

The drivers for using distributed computing and data resources are emerging from many science domains and have been documented through several recent Department of Energy (DOE) workshop reports. The increased usage and availability of geographically distributed computing and storage resources also highlight the need for easy-to-use tools and procedures that can support the paradigm of distributed computing and data management transparently. Aiming to meet each laboratory’s programmatic needs, a variety of computing resources are available throughout the DOE complex under various access policies, operating systems, and hardware configurations. However, today no straightforward mechanisms or policies exist for a given researcher or group of researchers to easily access resources at different locations across the DOE laboratory system. At the same time, DOE research programs have supported the research and development of technologies and tools that could enable researchers to access distributed data and computing resources globally. Academic and industry activities have also developed mechanisms for the distributed federation of resources. We observe that such existing capabilities can be harnessed to create mechanisms that enable researchers to work seamlessly across facilities.

97 MATHEMATICS AND COMPUTING↗

Data driven learning of robust nonlocal models

Nonlocal models use integral operators that embed length-scales in their definition. However, the integrands in these operators are difficult to define from the data that are typically available for a given physical system, such as laboratory mechanical property tests. In contrast, molecular dynamics (MD) does not require these integrands, but it suffers from computational limitations in the length and time scales it can address. To combine the strengths of both methods and to obtain a coarse-grained, homogenized continuum model that efficiently and accurately captures materials' behavior, we propose a learning framework to extract, from MD data, an optimal nonlocal model as a surrogate for MD displacements. Our framework guarantees that the resulting model is mathematically well-posed, physically consistent, and that it generalizes well to settings that are different from the ones used during training. The efficacy of this approach is demonstrated with several numerical tests for single layer graphene both in the case of perfect crystal and in the presence of thermal noise.

36 MATERIALS SCIENCE↗

A data-driven peridynamic continuum model for upscaling molecular dynamics

Nonlocal models, including peridynamics, often use integral operators that embed lengthscales in their definition. However, the integrands in these operators are difficult to define from the data that are typically available for a given physical system, such as laboratory mechanical property tests. In contrast, molecular dynamics (MD) does not require these integrands, but it suffers from computational limitations in the length and time scales it can address. To combine the strengths of both methods and to obtain a coarse-grained, homogenized continuum model that efficiently and accurately captures materials’ behavior, we propose a learning framework to extract, from MD data, an optimal Linear Peridynamic Solid (LPS) model as a surrogate for MD displacements. To maximize the accuracy of the learnt model we allow the peridynamic influence function to be partially negative, while preserving the well-posedness of the resulting model. To achieve this, we provide sufficient well-posedness conditions for discretized LPS models with sign-changing influence functions and develop a constrained optimization algorithm that minimizes the equation residual while enforcing such solvability conditions. This framework guarantees that the resulting model is mathematically well-posed, physically consistent, and that it generalizes well to settings that are different from the ones used during training. We illustrate the efficacy of the proposed approach with several numerical tests for single layer graphene. Our two-dimensional tests show the robustness of the proposed algorithm on validation data sets that include thermal noise, different domain shapes and external loadings, and discretizations substantially different from the ones used for training.

homogenization↗

Evaluation of Apex Alpha with LabWare-LIMS Data Reduction for Alpha Analyses

Savannah River Site's Environmental Bioassay Laboratory is migrating its laboratory information management system (LIMS) from SQL-LIMS to Oracle Labware-LIMS (LW-LIMS) systems to align with the Department of Energy's cyber security policies. Concurrently with the LIMS upgrade, the current VMS based Alpha Measurement System (AMS) software is being replaced with Apex Alpha software to reduce other cyber vulnerabilities, streamline procedural production aspects of data handling, and improve outdated reduction processes to align the program with requirements outlined in ANSI N13.30. The primary technical changes which are being implemented are: - Reagent contributions are added in data reduction, - Moving average background equivalent activity are used for gross signal corrections, - Measured uncertainty of both are included in the decision level and propagated uncertainty, - Tracer levels are increased for precision and accuracy improvements, and - Reports are modified for compliance.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Dynamic Binary Complexes (DBC) as Super-Adjustable Viscosity Modifiers for Hydraulic Fracturing Fluids

In the preceding project year two, we refined three DBC formulations from a selection of over 50 different chemistries. The optimization study primarily encompassed testing for (i) reversibility extent, (ii) performance in the presence of chemical additives, (iii) adhesion and friction behavior during displacement in wellbores and pipelines, (iv) corrosion protection performance, and (v) injection performance with model fracture systems at the laboratory scale. Highly promising results obtained from all these tests signify the significant potential of DBCs in enhancing hydrocarbon recovery from unconventional reservoirs. The primary activities in the third project year included publishing experimental findings across multiple articles and conducting outreach initiatives. Throughout the year, we undertook tasks such as replicating experimental results, further optimizing various formulations and their associated experimental sets, and conducting additional tests to address missing components based on reviewer feedback and suggestions. We also explored the surfactant and friction-reduction aspects of selected formulations through drag reduction tests. In addition, we constructed an improved fracturing performance setup and performed flow injection tests. The specific DBC formulations focused on during this project period were A8/B1, A12/B5, and A10/B12. We also obtained results for additional DBC formulations and a select few commercial fracturing fluids for the purpose of comparison. Within the project's scope, we aim to enhance the experimental findings with the development of various models. The first two years focused on two key aspects: (i) the creation of a high-fidelity hydraulic fracturing model for non-Newtonian fluids to gain insights into the implementation of DBC fluids in fracking environments, and (ii) the development of a multiphase flow simulator for estimating total production, fluid saturation in the reservoir, and the creation of a fracture propagation model and kinetic Monte Carlo (kMC) models for diverse applications. In the third year, we delved into the fundamental nanostructural properties of DBCs, exploring aspects such as material chemistry, pH tunability, and control of DBC formation and stability. Subsequently, in the extension year, we conducted a systematic investigation of various building blocks containing primary, secondary, and tertiary amine functional groups to understand their impact on rheological and viscoelastic properties. Furthermore, we explored a Dissipative Particle Dynamics (DPD) model to simulate self-assembly processes with precision, creating a high-fidelity representation of relevant nanostructures. The tasks performed this year with the significant results obtained have been discussed in Section 2.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Iodine Sorption on AgZ-PAN

The Department of Energy (DOE) Nuclear Fuel Cycle and Supply Chain Program Material Recovery and Waste Form Development (MRWFD) Campaign Off-gas Sigma Team has performed research and development on iodine control and iodine waste forms for the past several years. This research and development has included iodine adsorption tests using a laboratory-scale test system containing multiple-segmented fixed beds of iodine adsorbents. Iodine capture performance has been tested using (a) non-radioactive synthetic gas mixtures blended from air, nitrogen, NO, NO 2 , water, to simulate dissolver off-gas (DOG) and vessel off-gas (VOG) streams from used nuclear fuel aqueous reprocessing, (b) inorganic and organic iodine species, and (c) different sorbents. An initial test of silver-functionalized mordenite in polyacrylonitrile matrix (AgZ-PAN) was conducted to assess if this sorbent, initially designed for selective sorption of Xe that evolves into used fuel reprocessing off-gas streams, could also be a candidate for iodine sorption. This test was conducted using the same deep-bed test system and methodologies used in many prior iodine sorption tests using other sorbents. Diatomic iodine (I2) was used as the target iodide in a gas stream containing air, NO, NO 2 , and moisture designed to simulate an aqueous reprocessing dissolver off-gas (DOG) stream.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Organic Iodine Capture from Vessel Off-gas

The Department of Energy (DOE) Nuclear Fuel Cycle and Supply Chain Program Material Recovery and Waste Form Development (MRWFD) Campaign Off-gas Sigma Team has performed research and development on iodine control and iodine waste forms for the past several years. This research and development has included iodine adsorption tests using a laboratory-scale test system containing multiple-segmented fixed beds of iodine adsorbents. Iodine capture performance has been tested using non-radioactive synthetic gas mixtures blended from air, nitrogen, NO, NO2, water, and the target iodine compounds diatomic iodine (I2), representing likely inorganic iodides, and methyl iodide (iodomethane, CH3I) and 1-iodobutane (butyl iodide) a surrogates for potential organic iodides, that could exist in dissolver off-gas (DOG) and vessel off-gas (VOG) streams from used nuclear fuel aqueous reprocessing.

12 - MGMT OF RADIOACTIVE AND NON-RADIOACTIVE WASTE↗

Assessing Marine Microbial Induced Corrosion at Santa Catalina Island, California

High iron and eutrophic conditions are reported as environmental factors leading to accelerated low-water corrosion, an enhanced form of near-shore microbial induced corrosion. To explore this hypothesis, we deployed flow-through colonization systems in laboratory-based aquarium tanks under a continuous flow of surface seawater from Santa Catalina Island, CA, USA, for periods of 2 and 6 months. Substrates consisted of mild steel – a major constituent of maritime infrastructure – and the naturally occurring iron sulfide mineral pyrite. Four conditions were tested: free-venting “high-flux” conditions; a “stagnant” condition; an “active” flow-through condition with seawater slowly pumped over the substrates; and an “enrichment” condition where the slow pumping of seawater was supplemented with nutrient rich medium. Electron microscopy analyses of the 2-month high flux incubations document coating of substrates with “twisted stalks,” resembling iron oxyhydroxide bioprecipitates made by marine neutrophilic Fe-oxidizing bacteria (FeOB). Six-month incubations exhibit increased biofilm and substrate corrosion in the active flow and nutrient enriched conditions relative to the stagnant condition. A scarcity of twisted stalks was observed for all 6 month slow-flow conditions compared to the high-flux condition, which may be attributable to oxygen concentrations in the slow-flux conditions being prohibitively low for sustained growth of stalk-producing bacteria. All substrates developed microbial communities reflective of the original seawater input, as based on 16S rRNA gene sequencing. Deltaproteobacteria sequences increased in relative abundance in the active flow and nutrient enrichment conditions, whereas Gammaproteobacteria sequences were relatively more abundant in the stagnant condition. These results indicate that (i) high-flux incubations with higher oxygen availability favor the development of biofilms with twisted stalks resembling those of marine neutrophilic FeOB and (ii) long-term nutrient stimulation results in substrate corrosion and biofilms with different bacterial community composition and structure relative to stagnant and non-nutritionally enhanced incubations. Similar microbial succession scenarios, involving increases in nutritional input leading to the proliferation of anaerobic iron and sulfur-cycling guilds, may occur at the nearby Port of Los Angeles and cause potential damage to maritime port infrastructure.

54 ENVIRONMENTAL SCIENCES↗

Dynamics of Aspen Roots Colonization by Pseudomonads Reveals Strain-Specific and Mycorrhizal-Specific Patterns of Biofilm Formation

Rhizosphere-associated Pseudomonas fluorescens are known plant growth promoting (PGP) and mycorrhizal helper bacteria (MHB) of many plants and ectomycorrhizal fungi. We investigated the spatial and temporal dynamics of colonization of mycorrhizal and non-mycorrhizal Aspen seedlings roots by the P. fluorescens strains SBW25, WH6, Pf0-1, and the P. protegens strain Pf-5. Seedlings were grown in laboratory vertical plates systems, inoculated with a fluorescently labeled Pseudomonas strain, and root colonization was monitored over a period of 5 weeks. We observed unexpected diversity of bacterial assemblies on seedling roots that changed over time and were strongly affected by root mycorrhization. P. fluorescens SBW25 and WH6 stains developed highly structured biofilms with internal void spaces forming channels. On mycorrhizal roots bacteria appeared encased in a mucilaginous substance in which they aligned side by side in parallel arrangements. The different phenotypic classes of bacterial assemblies observed for the four Pseudomonas strains were summarized in a single model describing transitions between phenotypic classes. Our findings also reveal that bacterial assembly phenotypes are driven by interactions with mucilaginous materials present at roots.

59 BASIC BIOLOGICAL SCIENCES↗

Wind Energy Facilities

This book takes readers inside the places where daily discoveries shape the next generation of wind power systems. Energy Department laboratory facilities span the United States and offer wind research capabilities to meet industry needs. The facilities described in this book make it possible for industry players to increase reliability, improve efficiency, and reduce the cost of wind energy -- one discovery at a time. Whether you require blade testing or resource characterization, grid integration or high-performance computing, Department of Energy laboratory facilities offer a variety of capabilities to meet your wind research needs.

17 WIND ENERGY↗

Wind Energy Facilities

This book takes readers inside the places where daily discoveries shape the next generation of wind power systems. Energy Department laboratory facilities span the United States and offer wind research capabilities to meet industry needs. The facilities described in this book make it possible for industry players to increase reliability, improve efficiency, and reduce the cost of wind energy -- one discovery at a time. Whether you require blade testing or resource characterization, grid integration or high-performance computing, Department of Energy laboratory facilities offer a variety of capabilities to meet your wind research needs.

wind research, wind research facilities, DOE labor↗

Chimbuko: A Workflow-Level Scalable Performance Trace Analysis Tool

ABSTRACT Due to the sheer volume of data it is typically impractical to analyze the detailed performance of an HPC application running at-scale. While conventional small-scale benchmarking and scaling studies are often sufficient for simple applications, many modern workflow-based applications couple multiple elements with competing resource demands and complex inter-communication patterns for which performance cannot easily be studied in isolation and at small scale. This work discusses Chimbuko, a performance analysis framework that provides real-time, in situ anomaly detection. By focusing specifically on performance anomalies and their origin (aka provenance), data volumes are dramatically reduced without losing necessary details. To the best of our knowledge, Chimbuko is the first online, distributed, and scalable workflow-level performance trace analysis framework. We demonstrate the tool's usefulness on Oak Ridge National Laboratory's Summit system.

97 MATHEMATICS AND COMPUTING↗

Energy Supply Chain Strategic Plan

With energy demand rising and the desire to reduce carbon emissions becoming more prominent, government and industry are increasingly interested in developing an emissions-free, power generation source that is safe, resilient and dependable. The world is looking to expand clean energy capabilities and develop the next generation of nuclear reactors. Not only is building next-generation energy systems Idaho National Laboratory’s opportunity, it is also Idaho’s opportunity. With this in mind, INL launched Supply Chain Initiative to leverage INL’s energy projects to build an energy talent pipeline and develop a robust business ecosystem to support current and future projects.

99 GENERAL AND MISCELLANEOUS↗

Issue Summary of INL Phase IV Transient Results for IAEA CRP on HTGR UAM Benchmark

This report details the Parallel and Highly Innovative Simulation for Idaho National Laboratory (INL) Code System (PHISICS)/Reactor Excursions and Leak Analysis Program (RELAP5)-3D results obtained for the transient core exercises defined for Phase IV of the International Atomic Energy Agency (IAEA) Coordinated Research Project (CRP) on high-temperature gas cooled reactor (HTGR) uncertainty analysis in modeling (UAM). The Phase III models and results are linked to the earlier Standardized Computer Analyses for Licensing Evaluation (SCALE)/Sampler/New ESC-based Weighting Transport (NEWT) data generated for the lattice physics (lattice) stage Phase I of the CRP. The focus of this report is the Uncertainty/Sensitivity Assessment (U/SA) of the prismatic modular high-temperature gas cooled reactor (MHTGR)-350 design, and specifically for Exercises IV-1 and IV-2 of the benchmark: the Control Rod Withdrawal (CRW) and Pressurised Loss of Cooling (PLOFC) events. The statistical U/SA methodology is implemented and demonstrated using the RAVEN code, based on perturbed cross-section libraries obtained from the SCALE/Sampler sequence. Uncertainties in nuclear data (cross-sections and the average number of neutrons produced per fission, 235U[¯v ]) lead to standard deviations (uncertainties of one s) of approximately 0.5% in the core eigenvalues of the MHTGR-350 and core models. For the coupled neutronics/thermal fluid model, local power density uncertainties up to 3.6% were observed in the colder regions of the core, while the local maximum fuel temperature uncertainties reached 1.5% for the models that included thermal fluid uncertainties. The addition of thermal fluid uncertainties dominated the impacts of nuclear data uncertainties in all cases. The main contributors to uncertainties in the power density and fuel temperatures during the transients were uncertainties in the reactor operating conditions (total power, inlet mass flow rate and inlet gas temperature). Variations in the bypass flows did not have significant impact on any of the output variables. For the nuclear data uncertainties it was found that the 235U(¯v ) / 235U(¯v ) covariance produced the largest sensitivities in terms of its impact on the eigenvalue and peak reactor power. It was also observed that the impact of any nuclear data uncertainties on the maximum fuel temperature was much less significant that the impact on eigenvalue and power. Another important finding was that although the use of eight or more energy groups is recommended for best-estimate HTGR simulation, two-group models produced acceptable uncertainty and sensitivity results for most FOMs. Since the statistical U/SA methodology is computationally expensive, and most transient solver requirements will scale directly with the number of energy groups, two energy groups could be used by HTGR developers during the early stages of design when larger uncertainty margins can be tolerated.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

The DeepLynx Data Warehouse

Digital Engineering and the development of digital twins necessitate the use of highly sophisticated tools and software. These methodologies and systems bring many benefits but rely on accomplishing challenging goals such as disparate data and systems integration into a single cohesive and holistic system. Idaho National Laboratory has recently released an open-source data warehouse – DeepLynx – to help in the planning, creation, execution, and management of projects in the digital engineering space, with an emphasis on supporting digital twins in an operational space.

97 MATHEMATICS AND COMPUTING↗

Airport Infrastructure Planning Using Multi-Stage Stochastic Programming

The Athena project, funded by the Department of Energy, has worked to identify the critical infrastructure at Dallas Fort Worth (DFW) Airport which influences mobility between the airport and the surrounding city of Dallas. Using scalable methods that can leverage HPC resources we have developed a multi-stage stochastic infrastructure expansion model for determining parking and curb modifications to the DFW Airport over a 20-year horizon. Additionally, we have explored the impacts of congestion pricing in conjunction with infrastructure modifications. Our multi-stage stochastic model is implemented using the mpi-sppy software and solved in parallel using progressive hedging on the National Renewable Energy Laboratory's HPC system Eagle. In this talk we present results from solving this model at scale.

airport planning↗

Retractable Sensors for In-Core Use in Material Test Reactors - conf paper

Material Test Reactors (MTRs) such as the Advanced Test Reactor (ATR) at the Idaho National Laboratory (INL) are used to irradiate nuclear fuels and materials to evaluate their performance after high levels of exposure to a reactor in-core environment. The most critical tests are equipped with instrumentation leads, which allow real-time data collection. However, because of the very harsh environment inside high-power MTR experiments, there are very few sensors that can survive and maintain their calibrated readings for the time periods required to obtain the high neutron doses needed for new fuels and materials qualification. As a result, sometimes sponsoring programs are forced to accept low reliability of sensors, collecting useful data for only part of the experiment duration. The work described herein is based on the observation that MTRs normally run at constant power and the corresponding conditions within reactor experiments typically evolve relatively slowly. Therefore, even one or two measurements per day would provide a complete and representative data set. With this in mind, INL has embarked on a program to develop a mechanism capable of pushing a very small-diameter sensor (typically a thermocouple or optical fiber) into the location to be measured, leave the sensor for roughly 60 seconds to allow it to reach equilibrium and transmit the signal, then pull it up and away from the high neutron flux and high-temperature region. Small-diameter capillary tubes, up to 8 m long, are used to guide the sensors to the appropriate locations. These capillary tubes serve as essentially very deep, thin-walled thermowells. The distance a thermocouple or optical fiber would need to traverse is on the order of 40 - 80 cm. By adopting this infrequent cycling strategy, the thermocouple or optical fiber would spend only a few hours in the high-neutron flux/high-temperature environment over the duration of even the longest irradiation experiment. To date, INL has developed two styles of drive mechanisms. The first is based on friction drive wheels which drive the sensors in a manner similar to a small MIG welder. This has the advantage of being able to accommodate a very long insertion length. The second is based on a ball screw drive and has the advantages of positive attachment and being able to move more than one sensor at a time. Both drive mechanisms have been fabricated and tested in a laboratory setting. Both systems can handle hard mineral insulated cable (such as thermocouples) or optical fibers encased in small diameter tube. The sizes tested to date are 1 - 1.6 mm diameter. Work in this area is ongoing with an eye toward demonstration in the Massachusetts Institute of Technology's MITR reactor, followed by deployment in an ATR irradiation experiment.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Retractable Sensors for In-Core Service in Material Test Reactors

Material Test Reactors (MTRs) such as the Advanced Test Reactor (ATR) at the Idaho National Laboratory (INL) are used to irradiate nuclear fuels and materials to evaluate their performance after high levels of exposure to a reactor in-core environment. The most critical tests are equipped with instrumentation leads, which allow real-time data collection. However, because of the very harsh environment inside high-power MTR experiments, there are very few sensors that can survive and maintain their calibrated readings for the time periods required to obtain the high neutron doses needed for new fuels and materials qualification. As a result, sometimes sponsoring programs are forced to accept low reliability of sensors, collecting useful data for only part of the experiment duration. The work described herein is based on the observation that MTRs normally run at constant power and the corresponding conditions within reactor experiments typically evolve relatively slowly. Therefore, even one or two measurements per day would provide a complete and representative data set. With this in mind, INL has embarked on a program to develop a mechanism capable of pushing a very small-diameter sensor (typically a thermocouple or optical fiber) into the location to be measured, leave the sensor for roughly 60 seconds to allow it to reach equilibrium and transmit the signal, then pull it up and away from the high neutron flux and high-temperature region. Small-diameter capillary tubes, up to 8 m long, are used to guide the sensors to the appropriate locations. These capillary tubes serve as essentially very deep, thin-walled thermowells. The distance a thermocouple or optical fiber would need to traverse is on the order of 40 - 80 cm. By adopting this infrequent cycling strategy, the thermocouple or optical fiber would spend only a few hours in the high-neutron flux/high-temperature environment over the duration of even the longest irradiation experiment. To date, INL has developed two styles of drive mechanisms. The first is based on counter-rotating wheels which drive the sensors in a manner similar to a small MIG welder. This has the advantage of being able to accommodate a very long insertion length. The second is based on a ball screw drive and has the advantages of positive attachment and being able to move more than one sensor at a time. Both drive mechanisms have been fabricated and tested in a laboratory setting. Both systems can handle hard mineral insulated cable (such as thermocouples) or optical fibers encased in small diameter tube. The sizes tested to date are 1 - 1.6 mm diameter. Work in this area is ongoing with an eye toward demonstration in the Massachusetts Institute of Technology's MITR reactor, followed by deployment in an ATR irradiation experiment.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗