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At least 955 records · Page 53

Uncovering extreme nonlinear dynamics in solids through time-domain field analysis

Time-domain analysis of harmonic fields with sub-cycle resolution is now experimentally viable due to the emergence of sensitive, on-chip techniques for petahertz-scale optical-field sampling. We demonstrate how such a time-domain, field-resolved analysis uncovers the extreme nonlinear electron dynamics responsible for high-harmonic generation within solids. Time-dependent density functional theory was used to simulate harmonic generation from a solid-state band-gap system driven by near- to mid-infrared waveforms. Particular attention was paid to regimes where both intraband and interband emission mechanisms play a critical role in shaping the nonlinear response. We show that a time-domain analysis of the harmonic radiation fields identifies the interplay between intra- and interband dynamical processes underlying the nonlinear light generation. With further analysis, we show that changes to the dominant emission regime can occur after only slight changes to the peak driving intensity and central driving wavelength. Furthermore, time-domain analysis of harmonic fields also reveals, for the first time, the possibility of rapid changes in the dominant emission mechanism within the temporal window of the driving pulse envelope. Finally, we examine the experimental viability of performing time-domain analysis of harmonic fields with sub-cycle resolution using realistic parameters.

74 ATOMIC AND MOLECULAR PHYSICS↗

Ring Pull Strain Analysis

Ring Pull Strain Analysis (RPSA) is a framework for analysis of Digital Image Correlation (DIC) data of gaugeless ring pull testing. It is meant for analysis of rings cut from tube cross sections and pulled in a displacement-controlled tensile test. This code takes load frame data, images take during testing, and csv files from the DIC analysis of those images and allows the user to analyze and plot data from the test. Some important features of the software include getting the strain values as a function of radial distance and angle, plotting of the strain around the ring, and stress-strain analysis of the load frame data. Additional capability is included with Ring Pull Coating Analysis (RPCA, also part of the software). Additional images are taken of samples with an outer coating and are used to correlate failure of the coating with strain values measured with DIC.

Beck, Peter↗

Enhancing integrated analysis of national and global goal pursuit by endogenizing economic productivity

Analysis with integrated assessment models (IAMs) and multisector dynamics models (MSDs) of global and national challenges and opportunities, including pursuit of Sustainable Development Goals (SDGs), requires projections of economic growth. In turn, the pursuit of multiple interacting goals affects economic productivity and growth, generating complex feedback loops among actions and objectives. Yet, most analysis uses either exogenous projections of productivity and growth or specifications endogenously enriched with a very small set of drivers. Extending endogenous treatment of productivity to represent two-way interactions with a significant set of goal-related variables can considerably enhance analysis. Among such variables incorporated in this project are aspects of human development (e.g., education, health, poverty reduction), socio-political change (e.g., governance capacity and quality), and infrastructure (e.g. water and sanitation and modern energy access), all in conditional interaction with underlying technological advance and economic convergence among countries. Using extensive datasets across countries and time, this project broadly endogenizes total factor productivity (TFP) within a large-scale, multi-issue IAM, the International Futures (IFs) model system. We demonstrate the utility of the resultant open system via comparison of new TFP projections with those produced for Shared Socioeconomic Pathways (SSP) scenarios, via integrated analysis of economic growth potential, and via multi-scenario analysis of progress toward the SDGs. We find that the integrated system can reproduce existing SSP projections, help anticipate differential economic progress across countries, and facilitate extended, integrated analysis of trade-offs and synergies in pursuit of the SDGs.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Joint Development of SAS4A Code in Application to Oxide-fueled LFR Severe Accident Analysis

The scope of this project was to pursue specific SAS4A liquid-metal cooled reactor (LMR) safety analysis software extensions to simulate postulated accidents with fuel failures for oxide-fueled Lead-cooled Fast Reactors (LFRs). Since most U.S. LMR experience is on sodium-cooled fast reactor options based on past testing and operation experience with EBR-II and FFTF, the DOE’s legacy fast reactor safety analysis capabilities were focused on metal-fueled pool-type concepts with sodium coolant. In recent years, Westinghouse Electric Company (WEC) has decided to pursue an LFR design as one of their next generation nuclear technology options because of its favorable safety and economics attributes. Oxide fuel is considered among other fuel options due to previous WEC experience with this fuel form. Development of this new technology requires the availability of adequately accurate computational tools, some of which can be adapted from versions of similar software used for analysis of other LMRs. Although Argonne National Laboratory’s (ANL) SAS4A/SASSYS-1 safety analysis software suite (shortened as SAS4A code hereafter for brevity) has the basic capabilities to model LFR system designs, the SAS4A code modules used in the analysis of accidents with fuel/cladding failures lack appropriate models for the unique phenomena that govern as-irradiated oxide-fuel damage mechanisms in lead coolant. Therefore, the objective of this project was to extend the capabilities of SAS4A with mechanistic oxide-fuel failure models in lead coolant for margin to failure assessments, analysis of failure modes, location and timing of failures under different accident scenarios consistent with the whole-plant dynamic response including the reactivity feedback, and assessment of the potential for fuel damage propagation due to potential fission gas jet and fuel-fragment/molten fuel impingement to neighboring fuel pins in an assembly. This report provides mainly a summary of Argonne’s technical contributions in the joint project, but the reports and publications by the Participant team are included as references at the end of the report.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Glycolate Analysis in Tank 22: Developing and Testing Analytical Methods for the Savannah River Site Liquid Waste System

Researchers developed and tested a range of techniques to support a low mg/L Limit of Quantitation (LOQ) of glycolate in radioactive Tank 22 waste solution by Ion Chromatography (IC) and by proton NMR. For the IC method, Dionex OnGuard II cartridges were tested as a means of removing alkali earth and transition metals that can interfere during ion chromatography applications especially when analyzing for low-concentration, chelating analytes. Additionally, concentrations of nitrate in the raw Tank 22 sample (5,000 to 10,000 mg/L) were managed by using reasonable levels of sample dilution. The resulting IC performance quality was enhanced by improving the baseline, increasing sensitivity [Limit of Quantitation (LOQ) of 12 mg/L and Limit of Detection (LOD) of 4.0 mg/L], and resolving analytes into well-defined Gaussian peaks when using the Dionex OnGuard II H⁺ cartridges to remove matrix interferences. High concentrations of nitrate limited the performance of the IC method. To achieve an acceptable baseline, samples with high nitrate content require more dilution, resulting in higher detection limits. Tests on samples with higher concentrations of nitrate (Tank 30 and 32 supernate with approximately 150000 mg/L nitrate) suggested that IC detection limits for glycolate in these samples would be > 500 mg/L. Thus, an LOQ of 12 mg/L is not feasible by this IC method on evaporator feed samples. An alternative method of glycolate analysis, using proton nuclear magnetic resonance (H NMR), was developed by the research team. In initial tests, the H NMR technique provided reasonable quantitation of glycolate in Tank 22 conditions by direct observation of the liquid. The H NMR method may provide improved detection limits for solutions with higher nitrate concentrations. We recommend further development of this analysis for high nitrate LWS samples such as evaporator feed and evaporator drop tank content. A method for pretreatment of samples using crystalline silicotitanate (CST) was developed and tested. The objective of the pretreatment was to facilitate analysis of samples with higher levels of radioactivity. The pretreatment did not influence the glycolate concentration in solution, and the pretreatment is projected to reduce Cs 137 activity in a sample by a factor of 16,200. The double strike CST pretreatment was demonstrated and would allow milliliters of higher activity samples to be transferred from the Shielded Cells and handled in a containment unit for glycolate analysis. The various studies validated IC and H NMR methods for glycolate analysis, defined the range of applicability, and demonstrated key supporting analytical protocols. Based on the results, high quality glycolate analysis of Tank 22 is feasible down to approximately 12 mg/L, with the potential for broader applicability of the methods to other conditions in the Savannah River Site Liquid Waste System (LWS).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

SIMS Analysis of d18O and d13C of Carbonate Cements in Shale & Mudstone. Final report

This project has had two primary goals: 1) improving new technology for in situ microanalysis of stable isotope ratios by SIMS (secondary ion mass spectrometry) and 2) evaluating the importance of in situ analysis for studies of carbonate cements within shales of the Bakken Petroleum System. The systematic relations of stable isotope ratios provide an important tool to help resolve critical questions in geology. Stable isotope analysis of carbonate cements in shale constrain many topics of interest to DOE including: CO2 sequestration, climate change, and the genesis and quality of rock reservoirs for petroleum, natural gas, and water. However, this evidence is often preserved as fine-scale zonation, which is homogenized by conventional bulk analysis of powders. Recently, analysis of ultra-small spots in polished samples at the University of Wisconsin WiscSIMS Lab. has documented stable isotope zoning in carbonates and other diagenetic cements at smaller scales than previously possible. We have made detailed studies of oxygen and carbon isotope ratios in diagenetic cements from shales of the Bakken Formation from the Williston basin and elsewhere. The Bakken contains both reservoir and source rocks for petroleum. Hydrofracturing has greatly enhanced production of oil in these tight reservoirs. The sediments contain zoned carbonate cements with growth textures that record multiple events. The growth of carbonate (dolomite) cements has been proposed to control reservoir quality, but previous stable isotope studies of homogenized powders could not resolve individual generations of cement and this proposal remains untested. Our better characterization of the multiple growth zones in these carbonates will aid in understanding the genesis of these tight reservoirs and the production of unconventional oil and gas. This study has also developed SIMS standards for analysis of all compositions of Ca-Mg-Fe carbonate and selected Mn-carbonates and hydromagnesite. We have refined techniques for improved accuracy of SIMS stable isotope analysis, and for sub-1-micron spot sizes. We have established protocols for mapping and correlating sample analyses at micron-scale using QGIS software.

04 OIL SHALES AND TAR SANDS↗

Advances in Uncertainty and Sensitivity Analysis Methods and Applications in GDSA Framework.

The Spent Fuel and Waste Science and Technology (SFWST) Campaign of the U.S. Department of Energy (DOE) Office of Nuclear Energy (NE), Office of Fuel Cycle Technology (FCT) is conducting research and development (R&D) on geologic disposal of spent nuclear fuel (SNF) and high-level nuclear waste (HLW). Two high priorities for SFWST disposal R&D are design concept development and disposal system modeling. These priorities are directly addressed in the SFWST ''Geologic Disposal Safety Assessment'' (GDSA) control account, which is charged with developing a geologic repository system modeling and analysis capability, and the associated software, ''GDSA Framework'', for evaluating disposal system performance for nuclear waste in geologic media. ''GDSA Framework'' is supported by SFWST Campaign and its predecessor the Used Fuel Disposition (UFD) campaign. This report fulfills the GDSA Uncertainty and Sensitivity Analysis Methods work package (SF-20SN01030403) level 3 milestone — ''Advances in Uncertainty and Sensitivity Analysis Methods and Applications in GDSA Framework'' (M3SF-20SN010304032). It presents high level objectives and strategy for development of uncertainty and sensitivity analysis tools, demonstrates uncertainty quantification (UQ) and sensitivity analysis (SA) tools in GDSA Framework in FY20, and describes additional UQ/SA tools whose future implementation would enhance the UQ/SA capability of ''GDSA Framework''. This work was closely coordinated with the other Sandia National Laboratory GDSA work packages: the GDSA Framework Development work package (SF- 2051\101030404), the GDSA Repository Systems Analysis work package (SF-2051\101030405), and the GDSA PFLOTRAN Development work package (SF-20SN01030406). This report builds on developments reported in previous ''GDSA Framework'' milestones, particularly M2SF- 19SNO1030403.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Total Measurement Uncertainty in Neutron Coincidence Multiplicity Analysis

Neutron multiplicity counting is the most commonly used nondestructive assay technique for determining the plutonium mass within containers of scrap PuO 2 or mixed oxide (MOX). In multiplicity analysis, the 240 Pu eff mass, leakage multiplication, and alpha ratio (the ratio of [α, n]-to-spontaneous fission neutron production) are the three primary unknown sample properties. They must be determined simultaneously. To solve for these three unknowns in a multiplicity assay, three measured values are needed: the singles, doubles, and triples neutron count rates. While the analysis is limited to solving for three unknowns, there are many additional factors that impact the observed count rates and contribute to the measurement uncertainty. In this study we investigate the various uncertainty contributors for the multiplicity analysis through a combination of traditional uncertainty propagation techniques supplemented by Monte Carlo simulations to address the dependences not explicitly expressed by the point source model. Uncertainties arising from counting statistics, calibration parameters, calibration method, nuclear data, and various material characteristics (isotopic abundances, chemical form, density, and impurities) are considered. A Total Measurement Uncertainty (TMU) estimate is then developed from these uncertainty contributors. This study is confined to multiplicity analysis of items commonly encountered in international safeguards applications. That is, the study focused on Pu oxides and MOX materials for the masses ranging up to 4000 grams total Pu. Multiplicity measurements were simulated using MCNP V6 based on the Plutonium Scrap Multiplicity Counter (PSMC), Epithermal Multiplicity Counter (ENMC), Pyrochemical Multiplicity Counter, and Large Epithermal Multiplicity Counter (LEMC) for this study; however, this report focuses on the parameterization of the uncertainties for the PSMC. The performance differences between the PSMC and the other multiplicity counting systems are relatively small, primarily manifesting in the impact on measurement precision so that the evaluation developed for the PSMC can be applied to the other multiplicity counting systems. Finally an analysis tool, the Multiplicity TMU Estimator, was developed from this study to serve as an aid for evaluation of the total measurement uncertainty of multiplicity assay results obtained from the commonly used INCC acquisition and analysis software.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Risk-Based Dynamic Contingency Analysis Applied to Puerto Rico Electric Infrastructure

The U.S. Department of Energy’s (DOE) Office of Electricity and Office of Energy Efficiency & Renewable Energy have funded DOE National Laboratories to perform modeling, analysis, and high-level design of resilience-enhancement options for the power grid of the Commonwealth of Puerto Rico. The Pacific Northwest National Laboratory (PNNL) is one of the national laboratories contributing to the DOE effort. Under this funding, PNNL completed Phase I of their analysis in 2018, which identified high-priority transmission enhancements derived from detailed dynamic cascading analysis of severe contingencies, including a hurricane scenario example. This report describes additional analysis completed under Phase II, which was performed over 2019. The PNNL team applied decades of experience making complex power systems more resilient, reliable, secure, flexible, affordable and sustainable, with partners in government and industry. In this report, PNNL presents the Phase II analysis, in which a risk-based dynamic contingency analysis approach to evaluate impact of several hurricane scenarios was developed. This approach was used to identify high-priority enhancements and test resilience mitigation actions, including the evaluation of high-solar scenarios developed as a result of the 2019 Puerto Rico Integrated Resource Plan (IRP).

24 POWER TRANSMISSION AND DISTRIBUTION↗

Geothermal Play-Fairway Analysis of Washington State Prospects: Final Report

The Washington State Geothermal Play-Fairway Analysis overcomes the exploration challenges posed by dense vegetation, glacial deposits, and extreme precipitation. The geothermal play-fairways we target are locations where heat, permeability, and saturated porosity are present in sufficient volume to provide adequate heat exchange at depths accessible by modern drilling technology. The three study areas lie along the Cascade Range magmatic arc and are near Mount Baker, Mount St. Helens, and the Wind River Valley. The seven-year project is divided into three phases. In Phase 1 we build on a previous statewide assessment of geothermal resources and develop an initial modeling approach. The results are a series of favorability, uncertainty, and risk maps for three targeted study areas. Based on these initial results, we collect new geologic and geophysical data to further refine our modeling and reduce exploration uncertainty in Phase 2. We improve the modeling method to handle the new data and update the favorability, uncertainty, and risk maps. We also update the conceptual geothermal resource models. In Phase 3 we validate our modeling approach by drilling two temperature-gradient holes and collecting and analyzing core, image logs, and new geochemistry. Our modeling approach improves on an earlier statewide method through a more-rigorous and detailed assessment of heat and permeability. Permeability potential is assessed through geomechanical modeling of the deformation that can generate and maintain reservoir porosity and permeability. Metrics to inform heat potential include temperature-gradient wells, which are sparse in Washington; proximity of Quaternary volcanic vents and young intrusive rock; spring temperature; and reservoir temperature inferred from geothermometry. We weight the individual components using an expert-guided approach known as the Analytical Hierarchy Process. During Phase 2 we also develop a fluid-filled fracture model, and an infrastructure model that helps to delineate areas which are more favorable for geothermal development based on proximity to transmission lines, elevation, land ownership and use restrictions, and availability of process water. New geologic and geophysical data is collected during Phase 2 in each of our three main study areas. At Mount Baker and north of Mount St. Helens we conduct 1:24,000-scale geologic mapping and lidar analysis to better constrain the location and character of surface faults; detailed mapping in the Wind River Valley was completed just prior to the start of this project. Ages of intrusive rocks are determined with 40 Ar/ 39 Ar geochronology, though all of our samples are Miocene or older. We collect ground based gravity observations (a total of 1,580 new stations) in all of our study areas and ground-based magnetic lines (a total of 93 km) at Mount Baker. These data are combined with existing gravity and aeromagnetic data and used to constrain fault locations and geometry. Two to three cross sections are constructed at each study area using the mapped surface geology and forward-modeling of the gravity and magnetic data; these cross sections form the basis for our updated conceptual models. We collect magnetotelluric surveys at Mount Baker and Mount St. Helens and these data are inverted to form a resistivity model from the surface to about 10 km depth; each model shows conductive zones that can be interpreted as upwelling geothermal fluids. At Mount St. Helens we deploy a passive seismic array and use the newly detected events to refine the location of the Saint Helens seismic zone. We also employ ambient-noise tomography to develop a detailed seismic-velocity model for the study area and use this model to help constrain our cross sections and conceptual model. Based on the new data collected during Phase 2—and our updated models—we develop a campaign of temperature-gradient holes and core analysis to validate our modeling in Phase 3. Drill hole MB76-31 is located near Little Park Creek, 11 km west-southwest of the summit of Mount Baker, and is 1,471 ft deep. About 410 ft of core from the lower portion of the hole—and image logs from ~175 ft below ground surface to the bottom—are collected and analyzed. Water samples are collected and processed for geothermometry. Drill hole MSH17-24 is located along upper Schultz Creek, 16 km north-northeast of Mount St. Helens and has core from 470 ft to the bottom at 1,053 ft. We did not collect image logs due to borehole stability concerns, but water samples are collected and analyzed for geothermometry. Repeat temperature-gradient measurements are made at both sites and thermal conductivity is measured from core samples. At MB76-31, the equilibrated temperature gradient of 64°C/km and calculated heat flow of 141–159 mW/m 2 is more than twice the regional average. Detailed mapping and analysis of the core, coupled with correlation to the image logs, indicates a history of permeability generation consistent with our predictions of high permeability. Because the site has high favorability in the Phase 2 model, we consider the results a positive validation of the modeling. At site MSH17-24, the equilibrated temperature gradient of ~15°C/km and calculated heat flow of 41–43 mW/m 2 are similar to regional. Geochemical analysis of the water samples indicates a meteoric source without any geothermal component. Detailed outcrop-based mapping of fault exposures near the drill site and analysis of image logs from nearby boreholes indicates a history of permeability generation consistent with our predictions. Because the site has low favorability in the Phase 2 model, we consider the results a positive validation of the modeling. Together, the two sites provide a reasonably positive validation of the Phase 2 modeling and should encourage future use of this modeling approach.

15 GEOTHERMAL ENERGY↗

Signature Analysis Utilizing a Dynamic Molten Salt Reactor Model for MC&A

Moving from traditional fixed fuel nuclear reactor systems to a mobile, dynamic fuel system that has dissolved special nuclear material in a molten salt is a paradigm shift in several respects. One major consideration is how to develop effective nuclear material controls and accounting for these novel reactor systems. The Molten Salt Reactor Experiment is one example of a critical molten salt system and provided a significant reference library based on the documented effort. But it was low thermal power that was not intended to reflect a commercial scale electricity production design. Therefore, to facilitate and assist vendors with domestic licensing considerations, research is underway to identify methods that could be used for domestic safeguards approaches for these novel reactor systems. This research presents the results of a signature analysis of data generated from three simulated scenarios using the molten salt demonstration reactor model defined in the Transient Simulation Framework of Reconfigurable Modules. Each scenario provides 1 hour isotope inventories over a 180 day period. The scenarios investigated provide test cases to examine if direct gamma-ray spectroscopy of the fuel can be used to identify changes comparing a base case (no reactivity control and fixed fission contribution) to an insertion of reactivity (10 pcm no change in fission composition) and a change in fission composition. The analysis demonstrates that monitoring the total count rate in a highly collimated high-resolution photon energy spectrum is sensitive to perturbations imposed into the reactor model. The total photon count rate changes ≈2% for the fission composition change and ≈4.5% for the reactivity insertion compared to the base case. However, both scenarios show an increase in the total photon count rate. The total photon count rate can be used to identify changes due to power (number of fissions) but not due to a change in the material undergoing fission. To distinguish between the two cases of increased power, the photon spectrum would require an intensive analysis technique. A photon peak count rate ratio analysis could be used to identify changes in the fissile material fission generation in the core through identification of a static peak that shows little variation to the source of fission and a highly varying peak. The photon peak strength will ultimately be determined by the isotope’s fission yield. A preliminary analysis investigating the coupling of the isotope’s fission yield and its concentration in the fuel salt derived from the modeling has been performed. A ratio analysis of the photon peak count rates of 140 La to 99 Mo demonstrated that the reactivity insertion creates a distinct difference in the ratio compared to the fission composition change scenario.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Involute Working Group – FSI Analysis of Fuel Plates Using Finite Volume and Finite Element Methods

The three involute plate research reactors RHF, HFIR, and FRM II have expressed an interest in using computational software to carry their steady-state safety analysis. Since these tools represent a significant departure from the methods used currently (one-dimensional), the acceptability of the new approach by regulators requires thorough verification and validation of these tools. Therefore, Argonne National Laboratory and the three involute-plate reactors formed an informal group called the Involute Working Group aiming at qualifying computational tools to perform steady-state safety analysis. The present report focuses on a comparison of finite volume and finite element methods to model solids in fluid-structure interaction problems with the goal to estimate the coolant flow-induced fuel plate deflections obtained with the two methods. The finite volume method will be obsoleted in STARCCM+ by the end of 2021, nevertheless, this evaluation is important because the method was used by ANL researchers to model the response of the fuel plates, despite its drawbacks, which are discussed in the report. It was essential to check how those estimates compare to the results obtained with the finite element method that is considered superior for structural analysis. Various geometries, i.e., flat, cylindrical and circle-involute fuel plates, as well as coolant flow speed, were considered. The comparison shows that, independently of the plate geometry, the finite volume method significantly underestimates the deflection as compared to finite element method for coarser meshes. When the discretization is developed as a result of a mesh sensitivity study using finite element method, the result obtained using finite volume method can be a few times smaller than the corresponding finite element method solution. A code-to-code comparison , between STAR-CCM+ and LS-DYNA was included in the analysis. Within the LS-DYNA models, two types of finite element formulations were used: solid and shell finite elements. Mesh sensitivity study showed that both approaches converge to a similar value that was obtained with STAR-CCM+ finite element solver. The evaluation of the computational solvers was extended by adding two benchmark cases from the STAR-CCM+ Verification Suite and presented in the Appendix A. The selected cases are: (1) bending of a cantilever beam under external load, and (2) cylindrical shell deformation analysis, known in the literature as ‘Scordelis-Lo roof’. The problems were solved with finite volume, and finite element methods, and the results confirmed the previously discussed findings. The analysis shows that the finite element solver is superior to the finite volume solver in terms of representation of model geometry and estimating the structural behavior of fuel plates. Depending on the ratio of the load to the flexibility of the plate, the finite volume solver can greatly under- or overestimate the structural response if a very carefully selected mesh is not used.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Uncertainty and Sensitivity Analysis Methods and Applications in the GDSA Framework (FY2021)

The Spent Fuel and Waste Science and Technology (SFWST) Campaign of the U.S. Department of Energy (DOE) Office of Nuclear Energy (NE), Office of Fuel Cycle Technology (FCT) is conducting research and development (R&D) on geologic disposal of spent nuclear fuel (SNF) and high-level nuclear waste (HLW). Two high priorities for SFWST disposal R&D are design concept development and disposal system modeling. These priorities are directly addressed in the SFWST Geologic Disposal Safety Assessment (GDSA) control account, which is charged with developing a geologic repository system modeling and analysis capability, and the associated software, GDSA Framework, for evaluating disposal system performance for nuclear waste in geologic media. GDSA Framework is supported by SFWST Campaign and its predecessor the Used Fuel Disposition (UFD) campaign. This report fulfills the GDSA Uncertainty and Sensitivity Analysis Methods work package (SF-21SN01030404) level 3 milestone, Uncertainty and Sensitivity Analysis Methods and Applications in GDSA Framework (FY2021) (M3SF-21SN010304042). It presents high level objectives and strategy for development of uncertainty and sensitivity analysis tools, demonstrates uncertainty quantification (UQ) and sensitivity analysis (SA) tools in GDSA Framework in FY21, and describes additional UQ/SA tools whose future implementation would enhance the UQ/SA capability of GDSA Framework. This work was closely coordinated with the other Sandia National Laboratory GDSA work packages: the GDSA Framework Development work package (SF-21SN01030405), the GDSA Repository Systems Analysis work package (SF-21SN01030406), and the GDSA PFLOTRAN Development work package (SF-21SN01030407). This report builds on developments reported in previous GDSA Framework milestones, particularly M3SF 20SN010304032.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Tank 49H solids disturbance analysis

Tank 49H serves as the feed tank for the Salt Waste Processing Facility (SWPF). Transfers into Tank 49H may disturb any solids that have settled to the bottom of the tank, resulting in feed that may exceed the insoluble solids content limit of 1,200 mg/L of the SWPF Waste Acceptance Criteria (WAC). During a transfer into Tank 49H, material that free falls into Tank 49H through a downcomer could potentially disturb any solids on the bottom of the tank and scour or suspend solids from a settled solids layer or turbid region. A previous analysis and report evaluated the potential to disturb solids when transferring into Tank 49H through the B4 riser and recommended a minimum tank level of 120 inches to prevent disturbing any solids in the bottom of the tank. The scope of this task is to perform additional fluid flow analysis to determine whether accounting for disturbed particle settling and particle mixing and dispersion during transfer could allow the minimum liquid level to be reduced below 120 inches. The analysis utilized models from the technical literature to calculate the size and shape of the “plunging jet” as a function of input parameters such as initial velocity, initial jet diameter, elevation of the initial jet, liquid level in the tank, and solids depth. The analysis relied on the M-Star® simulations performed for the previous analysis to provide bounding estimates of the amount of solid particles disturbed and used the MStar® software to calculate the dispersion and mixing of the disturbed solids with other liquid in the tank as the solids are transported to the transfer pump. The analysis showed that with a solid particle size of 5 micron or less, a liquid level of 120 inches should be maintained to prevent significant disturbance of the solid layer at the bottom of Tank 49H.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Performance Analysis and Optimization for Scientific Data Workloads

Scientific data generated at experimental and observational facilities are increasingly being processed on large-scale compute systems. Most of the experimental data analysis workflows are not designed or implemented to run on large scale environments and take full advantage of HPC compute and storage resources. These applications are unlike the traditional tightly-coupled scientific applications and hence face significant performance and scalability challenges as the volume of data increases exponentially. In this paper, we conduct a performance and scalability analysis for experimental analysis applications and workflows operating on data from light sources. Our analysis detects and quantifies I/O performance, scalability and runtime bottlenecks for three data analysis applications that run on NERSC resources. Based on our analysis we propose and implement a set of optimizations that lead to reducing the amount of time spent on I/O operations by almost 90%.

97 MATHEMATICS AND COMPUTING↗

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↗

A Review and Comparison of Different Sensitivity Analysis Techniques in Practice

There exist many methods for sensitivity analysis readily available to the practitioner. While each seeks to help the modeler answer the same general question – How do sources of uncertainty or changes in the model inputs relate to uncertainty in the output? – different methods are associated with different assumptions, constraints, and required resources, leading to conclusions that may vary in interpretability and level of detail. Thus, it is crucial that the practitioner selects the desired sensitivity analysis method judiciously, making sure to match the selected approach to the specifics of their problem and to their desired objectives. In this chapter, we provide a practical overview of a collection of widely used, widely available sensitivity analysis methods. We focus on global sensitivity approaches, which seek to characterize how uncertainty in the model output may be allocated to sources of uncertainty in model inputs across the entire input space. Generally, this will require the practitioner to specify a probability distribution over the input space. On the other hand, methods for local sensitivity analysis do not require this specification but they have more limited utility, providing insight into sources of uncertainty associated only with a particular, specified location in the input space. Our hope is that this chapter may serve as a decision-making tool for practitioners, helping to guide the selection of a sensitivity analysis approach that will best fit their needs. To support this goal, we have selected a suite of approaches to cover, which, while not exhaustive, we believe provides a flexible and robust sensitivity analysis toolkit. All methods included are widely used and available in standard software packages.

97 MATHEMATICS AND COMPUTING↗

COFFEA - Columnar Object Framework For Effective Analysis [Slides]

The COFFEA Framework provides a new approach to HEP analysis, via columnar operations, that improves time-to-insight, scalability, portability, and reproducibility of analysis. It is implemented with the Python programming language and commodity big data technologies such as Apache Spark and NoSQL databases. To achieve this suite of improvements across many use cases, COFFEA takes a factorized approach, separating the analysis implementation and data delivery scheme. All analysis operations are implemented using the NumPy or awkward-array packages which are wrapped to yield user code whose purpose is quickly intuited. Various data delivery schemes are wrapped into a common front-end which accepts user inputs and code, and returns user defined outputs. We will present published results from analysis of CMS data using the COFFEA framework along with a discussion of metrics and the user experience of arriving at those results with columnar analysis.

97 MATHEMATICS AND COMPUTING↗