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At least 163 records · Page 9

Development of a Cloud-based Application to Enable a Scalable Risk-informed Predictive Maintenance Strategy at Nuclear Power Plants

Light-water reactor operations and maintenance (O&M) costs are prohibitively high, thus contributing to the premature decommissioning of nuclear power plants (NPPs). This is partly due to how the equipment is monitored. In recent years, cloud computing has emerged as a dominant technology by virtue of its low costs, computing and storage adaptability, and ability to host applications over numerous types of virtual infrastructures. Cloud computing can be a cost-effective alternative to onsite storage and diagnostics. This paper conducts a techno-economic assessment of a provisional cloud deployment architecture for a NPP predictive monitoring (PdM) system. The cloud-based monitoring system would enable maintenance and diagnostics (M&D) analysts and other authorized plant users to remotely monitor equipment functionality so as to enable PdM practices and early detection of faults. The Microsoft Azure cloud platform is included in the proposed cloud architecture to provide data processing and storage, sensor device networking, and database management; however, this analysis could be extended to other cloud computing service providers as well. For the techno-economic assessment, technical feasibility is measured in terms of network performance metrics such as response time, latency, and throughput, whereas economic feasibility is measured in terms of operational costs and capital expenditures. Finally, this report covers certain regulatory and security aspects that may concern licensees looking to implement cloud computing. The report focuses on the integration of sensor database storage, the application of cloud resources to PdM, and the identification of technological and economic hurdles associated with moving to a cloud-computing-based architecture.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

ORNL Neutron Cross Section Measurements of 90 Zr

Nuclear criticality modeling and simulations rely on the quality of the existing evaluated nuclear data libraries such as Evaluated Nuclear Data File (ENDF)/B, the Joint Evaluated Fission and Fusion (JEFF) nuclear data library, or the Japanese Evaluated Nuclear Data Library (JENDL). In some cases, the cross-section evaluations of those libraries were found to be deficient in describing criticality benchmarks accurately. More than two decades ago, the US Nuclear Criticality Safety Program (NCSP) established a Nuclear Data (ND) task which encompassed experiments and evaluations. In response to this, the Oak Ridge National Laboratory (ORNL) formed a Nuclear Criticality and Data group which performed ND experiments, data analysis, and evaluations to produce ENDF files for the ND libraries as identified in the NCSP Five-Year Plan. Before being submitted to the ENDF library, files were processed and tested for performance by running benchmark calculations. This procedure was centralized in the ORNL group and is now often referred to as the ND pipeline. NCSP collaborates with the Joint Research Center (JRC) of the European Commission in Geel, Belgium, to perform high-resolution neutron-induced cross section measurements at the Geel Linear Accelerator (GELINA). The objective is to address emerging ND problems in criticality calculations. Difficulties with ND include insufficient neutron energy range, missing covariances, and previously unrecognized inaccuracies with experiments. New neutron total and capture cross sections of 90 Zr in the neutron energy range from 100 eV to several hundred keV were recently performed. These measured data will be used, together with existing high-resolution transmission data from a metallic 90 Zr sample, to improve representation of the cross sections.

97 MATHEMATICS AND COMPUTING↗

Insights into pulmonary phosphate homeostasis and osteoclastogenesis emerge from the study of pulmonary alveolar microlithiasis

Pulmonary alveolar microlithiasis is an autosomal recessive lung disease caused by a deficiency in the pulmonary epithelial Npt2b sodium-phosphate co-transporter that results in accumulation of phosphate and formation of hydroxyapatite microliths in the alveolar space. The single cell transcriptomic analysis of a pulmonary alveolar microlithiasis lung explant showing a robust osteoclast gene signature in alveolar monocytes and the finding that calcium phosphate microliths contain a rich protein and lipid matrix that includes bone resorbing osteoclast enzymes and other proteins suggested a role for osteoclast-like cells in the host response to microliths. While investigating the mechanisms of microlith clearance, we found that Npt2b modulates pulmonary phosphate homeostasis through effects on alternative phosphate transporter activity and alveolar osteoprotegerin, and that microliths induce osteoclast formation and activation in a receptor activator of nuclear factor-κB ligand and dietary phosphate dependent manner. This work reveals that Npt2b and pulmonary osteoclast-like cells play key roles in pulmonary homeostasis and suggest potential new therapeutic targets for the treatment of lung disease.

59 BASIC BIOLOGICAL SCIENCES↗

Advanced Reactors Integrated Energy System: Thermal Energy Storage Island Design

The main topic of this research is integrated energy systems (IES) designed for pairing industrial thermal energy loads with advanced reactors (ARs). The Idaho National Laboratory (INL) Crosscutting Technology Development IES program and the National Reactor Innovation Center (NRIC) are seeking to develop, design, and construct an AR-IES demonstration platform that couples the thermal output from an AR operating at the INL/NRIC Demonstration of Microreactor Experiments (DOME) test bed in the Experimental Breeder II dome to a variable capacity load emulator (i.e., air-cooled radiator) and sensible thermal energy storage (TES) via a molten salt thermal energy transfer fluid. In the rapidly evolving landscape of energy supply and distribution, flexibility has emerged as a prized attribute, surpassing the traditional notions of stability and baseload generation capability. This shift in priorities is particularly evident in the context of nuclear power plants (NPPs), where adaptability over constant output is becoming more important. As our energy infrastructure and resources embraces the rise of distributed energy generation, the inherent variability in net demand continues to grow. Moreover, the use of nuclear energy as a source of heat for decarbonizing the industrial sector is becoming a very pressing topic. In such environment, advanced NPPs are poised to enter a more competitive energy market, delivering both, flexible electricity and heat. This shift motivates the exploration of TES systems, designed to empower NPPs with nimble responsiveness to market fluctuations, flexible heat delivery capabilities, and redefine their role in the energy field. TES systems offer the unique advantage of storing nuclear energy in its original form as heat, thereby affording unparalleled flexibility in its subsequent utilization.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Use of Multi-Site Radiation Therapy for Systemic Disease Control

Metastatic cancer is a heterogeneous entity, some of which could benefit from local consolidative radiation therapy (RT). Although randomized evidence is growing in support of using RT for oligometastatic disease, a highly active area of investigation relates to whether RT could benefit patients with polymetastatic disease. This article highlights the preclinical and clinical rationale for using RT for polymetastatic disease, proposes an exploratory framework for selecting patients best suited for these types of treatments, and briefly reviews potential challenges. The goal of this hypothesis-generating review is to address personalized multimodality systemic treatment for patients with metastatic cancer. The rationale for using high-dose RT is primarily for local control and immune activation in either oligometastatic or polymetastatic disease. However, the primary application of low-dose RT is to activate distinct antitumor immune pathways and modulate the tumor stroma in efforts to better facilitate T cell infiltration. We explore clinical cases involving high- and low-dose RT to demonstrate the potential efficacy of such treatment. We then group patients by extent of disease burden to implement high- and/or low-dose RT. Patients with low-volume disease may receive high-dose RT to all sites as part of an oligometastatic paradigm. Subjects with high-volume disease (for whom standard of care remains palliative RT only) could be treated with a combination of high-dose RT to a few sites for immune activation, while receiving low-dose RT to several remaining lesions to enhance systemic responses from high-dose RT and immunotherapy. We further discuss how emerging but speculative concepts such as immune function may be integrated into this approach and examine therapies currently under investigation that may help address immune deficiencies. The review concludes by addressing challenges in using RT for polymetastatic disease, such as concerns about treatment planning workflows, treatment times, dose constraints for multiple-isocenter treatments, and economic considerations.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Gradient-based surface nuclear magnetic resonance for groundwater investigation

In medical magnetic resonance imaging, spatial localization (imaging) is based upon the application of controlled magnetic field gradients on top of the main magnetic field to spatially modulate the frequency and/or phase of the nuclear magnetic resonance (NMR) signal across the volume of investigation. In this work, we have applied similar physical principles to produce controlled magnetic field gradients during surface NMR-based groundwater investigations. In this approach, a gradient pulse of variable amplitude or duration is applied immediately after the excitation pulse to cause predictable phase encoding of the NMR signal as a function of depth. This approach is also applicable to emerging surface NMR detection methods that use a prepolarization field with fast nonadiabatic turn-off to generate detectable NMR signals from the shallow subsurface. In this case, the gradient pulse is applied after terminating the prepolarization field and provides a heretofore unavailable means of localizing the NMR response as a function of depth. The application of gradients can also be combined with tip-angle-based modulation to yield higher imaging resolution than can be achieved through either gradient- or tip-angle-based imaging alone. We implemented this new gradient-based capability into a surface NMR gradient generation accessory that is compatible with the GMR-Flex instrument and developed surface NMR-specific forward modeling and linear inverse models. We validated the accuracy of this novel gradient-based sNMR technology using computer simulations, experiments using a small pool filled with a discrete layer of bulk water, and field experiments at well-characterized groundwater test sites along Ebey Island, WA, and Larned, KS. The gradient-based sNMR imaging observations were compared with high-resolution direct push NMR results observed at these sites. The results of computer simulations and field experiments indicate improvements in both the detection (signal-to-noise ratio) and spatial resolution of shallow subsurface water content using gradient-based surface NMR, compared with traditional surface NMR imaging methods.

Geochemistry & Geophysics↗

System Studies for Global Nuclear Assurance and Security (GNAS): 3S Risk Analysis for Portable Nuclear Reactors (Volume II) -- Conclusions and Implications

Growing interest in compact, easily transportable sources of baseload electricity has manifested in the proposal and early deployment of portable nuclear reactors (PNRs). PNRs are sought because they are scalable, efficient, and cost-effective for meeting energy demands in unique, remote, or contested areas. For example, Russia's KLT-40S Akademik Lomonosov is a floating nuclear power plant (FNPP) that successfully reached the Arctic coastal city of Pevek. It began providing power to the local grid in December 2019. While providing such key advantages as having a highly flexible power generation mechanism, FNPPs appear to directly challenge international norms and conventions for nuclear safety, safeguards, and security. FNPPs are neither a purely fixed nuclear fuel cycle activity nor a purely transportation-based nuclear fuel cycle activity. In response, Sandia's Mitigating International Nuclear Enogy Risks (MINER) research perspective frames this discussion in terms of risk complexity and the interdependencies between safety, safeguards, and security in FNPPs, and PNRs more generally. This systems study is a technically rigorous analysis of the safety, safeguards, and security risks of FNPP technologies. This research's aims are three-fold. The first aim is to provide analytical evidence to support safety, safeguards, and security claims related to PNRs and FNPPs (Study Report Volume I). Second, this study aims to introduce a systems- theoretic approach for exploring interdependencies between the technical evaluations (Study Report Volume II). The third aim is to show Sandia's ability for prompt, rigorous, and technical analysis to support emerging complex MINER mission objectives.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Multi-objective surrogate-assisted calibration of CPFEM models using macroscopic response and in situ EBSD measurements of grain reorientation trajectories

Crystal plasticity finite element method (CPFEM) models are widely used to simulate the deformation behaviour of polycrystalline materials, but their calibration is often limited by their high computational cost and the non-convexity of the optimisation landscape. Here, this study develops a multi-objective surrogate-assisted calibration workflow that couples a multi-objective genetic algorithm (MOGA) with an adaptively trained deep neural network (DNN) surrogate model to efficiently identify CPFEM parameters from experimental data. The workflow is demonstrated on three crystal plasticity (CP) formulations of increasing complexity — Voce hardening (VH), two-coefficient latent hardening (LH2), and six-coefficient latent hardening (LH6) — using in situ electron backscatter diffraction (EBSD) measurements of Alloy 617 under uniaxial tensile loading. The CPFEM models are calibrated against the experimentally observed stress–strain response and reorientation trajectories of eight grains, then validated against eight additional trajectories and overall texture evolution. Across the CP formulations, the macroscopic response was reproduced reliably, while differences emerged in the robustness and accuracy of the grain-scale predictions. Including grain reorientation trajectories in the multi-objective calibration improved texture evolution predictions and filtered out physically inconsistent parameter sets that can arise from calibrating against only the stress–strain data. The workflow also demonstrates good transferability of calibrated parameters from a low- to a high-fidelity microstructural model. These results provide practical guidance for integrating in situ microstructural data into CPFEM through efficient, repeatable, and physically meaningful multi-objective calibration.

Crystal plasticity finite element method↗

Twenty Years of Collaborative Materials Exercises by the Nuclear Forensics International Technical Working Group

The Collaborative Materials Exercise (CMX) series are a critical mechanism used to advance the ITWG's mission of identifying, developing and promoting the best practices of nuclear forensics. These exercises are not designed to test laboratory performance, but as learning experiences that provide opportunities for participants to test and demonstrate state-of-the-practice to the global scientific and law enforcement communities. They are run as mock nuclear forensic investigations under realistic scenarios, with timelines and conditions designed to mimic actual operations. These situations provide the relatively unique opportunity for the appropriate governmental agencies to exercise their collective response to a nuclear security incident. Utilizing well-characterized materials of a known history and origin that are taken from specific process locations within the nuclear fuel cycle, these 'real world' materials are used to fully consider the potential significance of process-derived heterogeneities and characteristics that might be used by investigators to derive useful information such as intended use, point of loss of control, process history or origin. While individual laboratory results are kept confidential, a summary of the major outcomes of each exercise is published in the open literature. The ITWG has carried out six CMXs since 1999. The sixth (CMX-6) and largest (21 participants) was completed in June 2019. Each CMX has contributed demonstrably to advancements in the state of practice and the emergence of novel techniques in nuclear forensic science.

Schwantes, Jon M.↗

Optimizing Information Automation Using a New Method Based on System-Theoretic Process Analysis: Tool Development and Method Evaluation

This report is an update to a prior report that describes progress and findings for a program of research supporting the design and optimization of information automation systems for nuclear power plants. Much of the domestic nuclear fleet is currently focused on modernizing technologies and processes, including transitioning toward digitalization in the control room and throughout the plant, along with a greater interest in the use of automation, artificial intelligence, robotics, and other emerging technologies. While there are significant opportunities to apply these technologies toward greater plant safety, efficiency, and overall cost-effectiveness, optimizing their design and avoiding potential safety and performance risks depends on ensuring that human performance-related organizational and technical design issues are identified and addressed early in the design process. This report describes modeling tools and techniques, based on sociotechnical systems theory, to support these design goals and their application in the current research effort. The report is primarily intended for senior nuclear energy stakeholders, including regulators, corporate management, and senior plant management. We have developed and employed a method to design an optimized information automation ecosystem (IAE) based on the systems-theoretic constructs underlying sociotechnical systems theory in general and the Systems-Theoretic Accident Modeling and Processes (STAMP) approach in particular. We argue that an IAE can be modeled as an interactive information control system whose behavior can be understood in terms of dynamic control, feedback, and communication relationships amongst the system’s technical and organizational components. We have employed two STAMP-based tools in this effort. The first is Causal Analysis based on STAMP (CAST), an accident and incident analysis technique that was used to examine a performance- and safety-related incident at an industry partner’s plant involving the unintentional activation of an emergency diesel generator. This analysis provided insight into the behavior of the plant’s current information control structure within the context of a specific, significant event. The second tool is Systems Theoretic Process Analysis (STPA) which is a proactive risk analysis tool used to examine existing and potential, planned sociotechnical systems. STPA was used to identify risk factors in the current design of a generic nuclear power plant (NPP) preventive maintenance system. Our analyses focused on identifying near-term system improvements and longer-term design requirements for an optimized IAE system. CAST analysis findings indicate an important underlying contributor to the incident under investigation, and a significant risk to information automation system performance, was perceived time and schedule pressure, which exposed weaknesses in interdepartmental coordination between and within responsible plant organizations and challenged the resilience of established plant processes, until a human caused the eventual event. These findings are discussed in terms of their risk to overall system performance and their implications for information automation system resilience and brittleness. STPA findings exposed several areas of concern in the design of current preventive maintenance systems. We also present two preliminary information automation models. The proactive issue resolution (PIR) model is a test case of an information automation concept with significant near-term potential for application and subsequent reduction in significant plant events. The IAE model is a more general representation of a broader, plantwide information automation system and represents an end-state vision for our work. From our results, we have generated an initial set of preliminary system-level requirements and safety constraints for these models. We have also focused on early development of easy to learn, easy to use “transportable” tools for sociotechnical systems analysis. We intend these to be used by NPP personnel as a means of gaining reliable and relatively quick insight into (1) sociotechnical systems factors impacting incidents and accidents, (2) potential sociotechnical risk factors in existing or planned system designs, and (3) potential weaknesses in a system’s safety and/or information control structure. We conclude the report with a set of summary recommendations, a discussion of planned and potential follow-on research and development, and a draft list of system-level requirements and safety constraints for optimized information automation systems.

99 GENERAL AND MISCELLANEOUS↗

UAS Live Incursion Drills Survey

Unmanned aircraft systems (UAS/drones) are rapidly evolving and are considered an emerging threat by nuclear facilities throughout the world. Due to the wide range of UAS capabilities, members of the workforce and security/response force personnel need to be prepared for a variety of drone incursion situations. Tabletop exercises are helpful, but actual live exercises are often needed to evaluate the quick chain of events that might ensue during a real drone fly-in and the essential kinds of information that will help identify the type of drone and pilot. Even with drone detection equipment, the type of UAS used for incursion drills can have a major impact on detection altitude and finding the UAS in the sky. Using a variety of UAS, the U.S. National Nuclear Security Administration (NNSA) Office of International Nuclear Security (INS) would like to offer partners the capability of adding actual UAS into workforce and response exercises to improve overall UAS awareness as well as the procedures that capture critical steps in dealing with intruding drones.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Light Water Sustainability Program: Optimizing Information Automation Using a New Method Based on System-Theoretic Process Analysis

This report describes the interim progress for research supporting the design and optimization of information automation systems for nuclear power plants. Much of the domestic nuclear fleet is currently focused on modernizing technologies and processes, including transitioning toward digitalization in the control room and elsewhere throughout the plant, along with a greater use of automation, artificial intelligence, robotics, and other emerging technologies. While there are significant opportunities to apply these technologies toward greater plant safety, efficiency, and overall cost-effectiveness, optimizing their design and avoiding potential safety and performance risks depends on ensuring that human-performance-related organizational and technical design issues are identified and addressed. This report describes modeling tools and techniques, based on sociotechnical system theory, to support these design goals and their application in the current research effort. The report is intended for senior nuclear energy stakeholders, including regulators, corporate management, and senior plant management. We have developed and employed a method to design an optimized information automation ecosystem (IAE) based on the systems-theoretic constructs underlying sociotechnical systems theory in general and the Systems-Theoretic Accident Modeling and Processes (STAMP) approach in particular. We argue that an IAE can be modeled as an interactive information control system whose behavior can be understood in terms of dynamic control and feedback relationships amongst the system’s technical and organizational components. Up to this point, we have employed a Causal Analysis based on STAMP (CAST) technique to examine a performance- and safety-related incident at an industry partner’s plant that involved the unintentional activation of an emergency diesel generator. This analysis provided insight into the behavior of the plant’s current information control structure within the context of a specific, significant event. Our ongoing analysis is focused on identifying near-term process improvements and longer-term design requirements for an optimized IAE system. The latter analyses will employ a second STAMP-derived technique, System-Theoretic Process Analysis (STPA). STPA is a useful modeling tool for generating and analyzing actual or potential information control structures. Finally, we have begun modeling plantwide organizational relationships and processes. Organizational system modeling will supplement our CAST and STPA findings and provide a basis for mapping out a plantwide information control architecture. CAST analysis findings indicate an important underlying contributor to the incident under investigation, and a significant risk to information automation system performance, was perceived schedule pressure, which exposed weaknesses in interdepartmental coordination between and within responsible plant organizations and challenged the resilience of established plant processes, until a human caused the initiating event. These findings are discussed in terms of their risk to overall system performance and their implications for information automation system resilience and brittleness. We present two preliminary information automation models. The proactive issue resolution model is a test case of an information automation concept with significant near-term potential for application and subsequent reduction in significant plant events. The IAE model is a more general representation of a broader, plantwide information automation system. From our results, we have generated a set of preliminary system-level requirements and safety constraints. These requirements will be further developed over the remainder of our project in collaboration with nuclear industry subject matter experts and specialists in the technical systems under consideration. Additionally, we will continue to pursue the system analyses initiated in the first part of our effort, with a particular emphasis on STPA as the main tool to identify weak or weakening control structures that affect the resilience of organizations and programs. Our intent is to broaden the scope of the analysis from an individual use case to a related set of use cases (e.g., maintenance tasks, compliance tasks) with similar human-system performance challenges. This will enable more generalized findings to refine the Proactive Issue Resolution and IAE models, as well as their system-level requirements and safety constraints. We will use organizational system modeling analyses to supplement STPA findings and model development. We conclude the report with a set of summary recommendations and an initial draft list of system-level requirements and safety constraints for optimized information automation systems.

99 GENERAL AND MISCELLANEOUS↗

Inferring relative dose-dependent color center populations in proton irradiated thoria single crystals using optical spectroscopy

In this work, we have utilized photoluminescence spectroscopy and optical ellipsometry to characterize the dose-dependence of the photoluminescence emission intensity and changes in optical absorption of thoria single crystals subject to irradiation with energetic protons at room- and elevated-temperatures. The photoluminescence peaks and the optical absorption bands are attributed to creation of new electronic states emerging from defects resulting from displacement damage. These bands are most likely associated with electrons trapped at the oxygen vacancy sites similar to color centers formed in other irradiated oxides and halides. Our experimental observations are supported by a standard density functional theory calculation of the electronic structure in pristine and oxygen vacancy-bearing thoria crystals. The dose-dependence of the intensity of the photoluminescence peaks is used to parameterize a rate theory model that estimates the concentration of color centers in the irradiated crystals. This parameterization provides optimized migration barrier parameters for oxygen interstitials and vacancies that simultaneously capture the optical response of the crystals irradiated at room- and elevated-temperature. These optical spectroscopy techniques offer a promising pathway to characterize the population of color centers formed at the sites of oxygen anion vacancies, particularly in irradiated nuclear fuels, where atomic-level defects cannot be readily imaged using electron microscopy. When combined with other direct and indirect characterization tools, our approach can provide new insight into defect formation and accumulation in energy materials over single atomic to extended length scales.

36 MATERIALS SCIENCE↗

Alternative Pozzolans for Replacement of Fly Ash in Grout: Literature Review for Continuous Improvement of Cement Waste Forms

The Department of Energy (DOE) is currently responsible for treating radioactive and mixed waste, performing environmental restoration, and closing contaminated tanks and facilities resulting from nuclear weapons production during the Cold War. Cementitious reagents are the most widely used materials for (1) chemically stabilizing and encapsulating radionuclides and hazardous metals and (2) solidifying radioactive wastewater. Cementitious grouts and flowable concretes are also the most widely used materials for tank and facility closures and are used extensively for physical as well as chemical stabilization in environmental restoration projects. Ambient temperature radioactive waste cementation is a widely used technology for producing waste forms for final disposal. The current practice of designing and testing waste forms is based on a mid to late 20th century technology approach (i.e., materials, characterization, and test methods) for generating parameters for risk assessments. DOE technology development is needed to address both current, long-term, and emerging issues in this area as new waste streams come online and as regulations, performance knowledge, and risk assessment methodology continue to evolve. Consequently, the use of cementation as a means of treating chemically challenging radioactive liquid waste streams and reactive debris requires an enduring effort.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Prospective Clinical Investigation of the Efficacy of Combination Radiation Therapy With Immune Checkpoint Inhibition

Immune checkpoint inhibitors (ICIs) lead to durable responses in a subset of patients with cancer, but most patients do not respond to ICI, prompting interest in combining immunotherapy with other therapeutic regimens. Preclinical evidence supports the potential for therapeutic synergy between immunotherapy and radiation therapy through modulation of the tumor microenvironment and antitumor immune responses. Local therapy also has the potential to overcome localized sites of relative immune suppression and resistance. Prospective clinical trials have been initiated to test these hypotheses in the clinic as well as to investigate the toxicities and adverse events associated with combination immunotherapy and radiation therapy. In this review, we discuss the emerging results from prospective clinical trials of combination immunotherapy and radiation therapy, the safety and efficacy of their combination, concordance with preclinical and retrospective data, and some of the remaining open questions to be addressed by future clinical trials.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Microstructure, Transport, and Mechanics of Compacted Clay Simulated at the 0.1 μm Scale (1400 Smectite Clay Particles) Using a Coarse-Grained Model with Explicit Counterions

Clay-rich geomaterials play a critical role in many subsurface systems. The macroscale properties of these materials (low permeability, high ionic conductivity, high swelling pressure, etc.) are sensitive to molecular-level adsorption and hydration interactions at clay−water interfaces. Efforts to develop multiscale simulation approaches to predict these properties reveal a scale gap between atomistic simulations (typically limited to systems smaller than 10 nm) and continuum-scale models (which use computational grid elements with dimensions ≳ 10 μm). In this study, we present a coarse-grained (CG) framework that partly bridges this gap by simulating compacted smectite clay assemblages with dimensions of 0.1 μm containing 1,400 clay particles across a range of dry densities (1,050 to 1,850 kg·m −3 ) and Na/Ca counterion compositions (Na fraction ranging from 0.2 to 1). The simulated systems, along with their reconstructed binary three-dimensional pore networks, are used to evaluate the microstructure, pore size distribution, tortuosity, ion diffusivity, and swelling pressure of compacted smectite clay. Results show that our approach captures important features of the mesoscale heterogeneity of compacted clays, including tactoid formation, hierarchical porosity, and anisotropic pore networks. Results also reveal how compaction and counterion composition govern emergent behaviors, including dominant pore sizes, directional transport, and electrochemical response. This work highlights the potential of CG simulations to bridge molecular and continuum scales and to advance geotechnical and environmental applications involving clay-rich materials as well as related nanoporous media such as geopolymers and calcium-silicate-hydrate. However, the results also suggest that accurate prediction of certain microstructural and mechanical properties (e.g., swelling pressure) may require even larger-scale systems on the order of 1 μm.

02 PETROLEUM↗

Virtual Inspection of Advanced Manufacturing via Process-Scale Digital Twins (Abbreviated Report)

Inspection and certification comprise the most significant bottlenecks in advanced manufacturing for NNSA applications, often requiring far more time and resources than the fabrication of the parts themselves. Traditional methods, such as manual review and X-ray computed tomography, are not only slow and costly, but also struggle to provide a clear connection between manufacturing instructions and the final performance of critical components. This gap limits both the agility and assurance needed to support the modernization and safety of the United States nuclear stockpile. In response, our Strategic Initiative established a digital twin framework that integrates realtime process monitoring, automated data analysis, and immersive virtual reality collaboration into a unified inspection pipeline. By leveraging data from sensors, machine instructions, and imaging, we created high-fidelity virtual models of manufactured parts that could be rapidly analyzed and certified. This approach was first demonstrated with Direct Ink Write, and then extended to other manufacturing settings, including conventional (or “subtractive”) manufacturing and to predict the end of life performance of parts per the aging and lifetimes programs. The result is a transformational capability: inspection times have been reduced by a factor of 120,000 without loss of accuracy and while simultaneously improving traceability and confidence in part quality. This framework not only streamlines certification for critical applications, but also positions the national security enterprise to respond more flexibly to emerging challenges, supporting agile manufacturing and digital engineering practices across a broad range of mission-relevant domains.

42 ENGINEERING↗

High temperature elastic properties of sub-stoichiometric yttrium dihydrides

Yttrium hydrides are considered as candidate materials for neutron moderation applied in microreactors (akin transportable tiny nuclear reactors) owing to their superior thermal stability and hydrogen retention. The evolution of elastic properties of these materials at elevated temperatures, needed for predicting the thermomechanical response and performance of the moderator during in-service reactor conditions, however, is lacking. Here, we report the Young’s and shear elastic moduli of three stoichiometries of bulk yttrium hydride (YH x , x = 1.61, 1.82, and 1.84) from room temperature to 1000°C. In situ temperature-dependent measurements of the longitudinal and shear wave velocities were performed using a laser ultrasonic technique while heating the sample in a vacuum-pumped heating stage. The elastic moduli increased linearly with increasing hydrogen content and decreased by ~10% during heating from room temperature to 1000°C in the three YH x compositions. The linear relationship between the elastic moduli and the hydrogen content in yttrium hydride was verified by atomistic calculations based on density functional theory (DFT). The absence of abrupt changes in the temperature-dependent measurements of elastic modulus of the YH x samples suggested negligible loss of hydrogen at elevated temperatures. Excellent agreement was found between the measured and calculated dependence of the elastic moduli on the stoichiometry, thereby providing a new approach for investigating the effects of fabrication-induced parameters (such as porosity) on the elastic moduli. Furthermore, this study demonstrates the utility of the combined approach involving DFT-based atomistic calculations and measurements of the elastic moduli for the informative development of metal hydrides and can be used as a metric for novel moderator materials investigations for emerging microreactors and beyond.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗