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PFLOTRAN Development FY2022

The Spent Fuel & Waste Science and Technology (SFWST) Campaign of the U.S. Department of Energy (DOE) Office of Nuclear Energy (NE), Office of Spent Fuel & Waste Disposition (SFWD) is conducting research and development (R&D) on geologic disposal of spent nuclear fuel (SNF) and high-level nuclear waste (HLW). A high priority for SFWST disposal R&D is to develop a disposal system modeling and analysis capability for evaluating disposal system performance for nuclear waste in geologic media. This report describes fiscal year (FY) 2022 accomplishments by the PFLOTRAN Development group of the SFWST Campaign. The mission of this group is to develop a geologic disposal system modeling capability for nuclear waste that can be used to probabilistically assess the performance of generic disposal concepts. In FY 2022, the PFLOTRAN development team made several advancements to our software infrastructure, code performance, and process modeling capabilities.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NSTX-U theory, modeling and analysis results

Here, the mission of the low aspect ratio spherical tokamak NSTX-U is to advance the physics basis and technical solutions required for optimizing the configuration of next-step steady-state tokamak fusion devices. NSTX-U will ultimately operate at up to 2 MA of plasma current and 1 T toroidal field on axis for 5 s, and has available up to 15 MW of neutral beam injection power at different tangency radii and 6 MW of high harmonic fast wave heating. With these capabilities NSTX-U will develop the physics understanding and control tools to ramp-up and sustain high performance fully non-inductive plasmas with large bootstrap fraction and enhanced confinement enabled via the low aspect ratio, high beta configuration. With its unique capabilities, NSTX-U research also supports ITER and other critical fusion development needs. Super-Alfvénic ions in beam-heated NSTX-U plasmas access energetic particle (EP) parameter space that is relevant for both α-heated conventional and low aspect ratio burning plasmas. NSTX-U can also generate very large target heat fluxes to test conventional and innovative plasma exhaust and plasma facing component solutions. This paper summarizes recent analysis, theory and modelling progress to advance the tokamak physics basis in the areas of macrostability and 3D fields, EP stability and fast ion transport, thermal transport and pedestal structure, boundary and plasma material interaction, RF heating, scenario optimization and real-time control.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Critical Experiment Design Phase 2 Report for Integral Request 304

This report documents the second phase of the critical experiment design process (CED-2) conducted as part of integral experiment request (IER) 304. The purpose of IER-304 is to develop a temperature-dependent critical experiment capability at the Sandia National Laboratories critical experiment facility using low-enriched uranium oxide fuel. Only a few benchmark quality critical experiments are currently available to validate criticality safety computational methods at temperatures other than room temperature. Recent advancements in computational techniques such as implementation of on-the-fly Doppler broadening techniques and advanced treatment of thermal scattering data necessitate the development of additional experimental capabilities in this area. The work described in this report developed representative configurations using 7uPCX and BUCCX fuels, analyzed the physics exercised by the different arrays, and analyzed the estimated experimental uncertainties. This report also scopes the information necessary for performing modifications to the reactor to accommodate operation at elevated and reduced temperatures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Enhancements to Engineering-scale Reactor Pressure Vessel Fracture Capabilities in Grizzly

The Grizzly code is being developed to model the effect of aging in nuclear power plant systems, components, and structures. A significant part of this effort has been to develop capabilites to model the effects of embrittlement in reactor pressure vessels on their integrity. This includes both modeling of microstructure and engineering property evolution, and engineering-scale probabilistic fracture mechanics analysis. This report documents recent advances to the engineering-scale fracture mechanics capability for evaluation of RPV integrity under transient loading in Grizzly. These developments are in three areas: probabilistic fracture mechanics, general reduced order models for fracture a flaw locations, and improvments to the XFEM capability used in Grizzly for fracture mechanics analysis. The combination of these developments brings Grizzly closer to a state where it can be applied in production as a general tool for engineering-scale fracture mechanics analysis. The probabilistic fracture mechanics capabilities are included in the 1.5 testing version of Grizzly, and will be further refined in preparation for production use in the 2.0 released planned for fiscal year 2018.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

LDRD 2024 Annual Report: Laboratory Directed Research and Development Program Activities

One fundamental question underlying all living organisms is the need to understand their hierarchical organizations and physical changes with the necessary spatial and temporal resolutions under physiological or pathological conditions. This is a multi-scale challenge requiring imaging from sub-nanometers to micrometers in a cellular context. While individual imaging techniques are available, there is a critical need to integrate them into a workflow capability. Our objective is to develop an integrated multi-disciplinary and multi-scale bioimaging capability at Brookhaven National Laboratory (BNL). The capability expands BNL’s existing facility operation program in bioimaging and positions BNL in a leadership position in bioimaging research. The capability also addresses the grand challenges of the Department of Energy (DOE) science programs for national bioenergy sustainability and security.

99 GENERAL AND MISCELLANEOUS↗

Multiplexing core & sheath extrusion system development for additive manufacturing for inner-bead multi-material capability

Single-feed polymer extruders are widely used in large-format additive manufacturing (AM) systems; however, the increasing demand for multi-material functionality within a single part has driven significant innovation in this field. One approach involves robotic pick-and-place operations, while another explores mechanical switching of feed lines during extrusion. Although robotic pick-and-drop systems offer flexibility, they introduce longer layer times during material changes, which can negatively affect the structural integrity of the part. On the other hand, mechanical feed switching causes delays in material transitions, as the existing material must be flushed before the new material emerges from the nozzle. This poses particular challenges for smaller or more intricate parts. In this study we are developing a unique multiplexing extrusion system with core & sheath nozzle that combines two extruders via co-extrusion. This allows for a unique inside and outside inner-bead (i.e., within the same bead) multi-material capability. We believe that this technology will allow for combining neat and filled materials, ductile and stronger materials, and many other combinations to address the problems aforementioned above and disrupt the AM technology creating new opportunities and opening application areas.

Tekinalp, Halil [ORNL]↗

AdversarialTensors

This library builds a framework for defending ML models against adversarial attacks. The library will be developed at various stages leading to publication and software release at each stage. We employ tensor decomposition strategies as preprocessing stages for the first stage to provide robustness against the prominent adversarial noise. In the second stage, we develop a latent noise generator capable of generating novel adversarial noise that threatens the existing state-of-the-art defense strategy. In the third stage, we develop a UNSUP-GAN model, where the generator is trained to denoise against latent noise and most adversarial noises. This generator can provide a robust adversarial attack against any unseen attack.

Bhattarai, Manish↗

Thermal-hydraulics capabilities in predicting the post-CHF conditions

Developing research in a time-at-temperature limit for fuel failure requires assessing both the material modeling and the thermal-hydraulic modeling capabilities. Predictions of post-CHF conditions have areas for development leveraging experiments, code coupling, and general model improvement.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

WISP: Watching grid Infrastructure Stealthily through Proxies (Final Technical Report)

The complex interdependencies of cyber systems (sensors and communications), physical grids and associated electricity market operations make protecting electric power grids a significant challenge. The energy sector is constantly under new, targeted, advanced and dangerous cyber-attacks that have the potential to result in the loss of human life. These threats are further exacerbated by our need to modernize the grid. One focus of cyber security research in smart grids is the securing of the SCADA system through advanced intrusion detection systems (IDS) and bad data detection algorithms in state estimation. These methods either require full knowledge of the system topology and parameters or fail to understand the physical behaviors under attack. WISP (Watching grid Infrastructure Stealthily through Proxies) is designed to provide additional protection to the power grid using only publicly available data. In particular, WISP exploits the spatio-temporal nature of the real time locational marginal prices (LMPs), in conjunction with other information such as bids, weather, outages and load data to analyze anomalous power pricing behaviors and then correlate those observations to localize regions of interest and identify potential cyber events. WISP is non-intrusive as the tool is deployed as a service in the Cloud or on premise and provides reliable information to system operators for enhanced situational awareness, without impeding energy delivery functions. The WISP technology comprises three modules: the data-driven anomaly detection core, the vulnerability and risk analysis and the root cause analysis. The data-driven anomaly detection core performs the tasks of feature selection, anomaly detection and attack region localization. The vulnerability and risk analysis module provides system level information of the vulnerable variables and times, assisting the operators in selecting monitoring and protection nodes. The root cause analysis module takes the detection results and identifies potential operational conditions that contribute to the detected anomalies. In Phase I, we have demonstrated the feasibility and effectiveness of WISP. We developed a realistic electricity market simulator capable of generating normal and attack market data under various operational conditions. We developed a series of cyber-attack detection and analysis algorithms and evaluated them under multiple data sources. Finally, we integrated all modules into an end-to-end software, providing functions for data management, data analytics and visualization. Specifically, we have achieved: (i) real-time data acceptance from external utility interfaces with >99% acceptance rate; (ii) high performance anomaly detection algorithms with >98% detection accuracy and <0.1% false alarm rate; and (iii) ultra-low computing delay <50 milliseconds. Additionally, our team developed algorithms to identify the vulnerable variables in electricity market operations and root cause analysis functions to identify major contributors to the price spikes. These ancillary modules are necessary when deploying WISP in real world industry environment. In Phase II, we have demonstrated the effectiveness of WISP software on realistic largescale power systems. We performed red team testing for the Phase I WISP software and identified software vulnerabilities and implemented corresponding mitigation solutions. We adapted the electricity market simulator for the Texas synthetic 2000-bus system and generated datasets for the false data injection attacks. We created database and visualization interfaces for the Texas system and the ISO New England system. We performed software optimization in terms of operation efficiency, computing speed and detection accuracy. Finally, we tested the software on the Texas system and the ISO New England system and evaluated the detection performance. Overall, we achieved above 89% detection rate, below 3% false alarm rate and below 37 seconds of end-to-end detection delay.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Development of Conceptual Lead Cartridge Design to Perform Irradiation Experiments in VTR

This paper seeks to introduce the latest design of the Extended Length Test Assembly–Cartridge Lead (ELTA-CL) with associated thermal-hydraulic (TH) assessment and related experiment activities to support the critical component development performed by the ELTA-CL team (Los Alamos National Laboratory, Westinghouse Electric Company, and the University of New Mexico). The goal of the ELTA-CL program is to develop and validate an experimental capability to perform irradiation experiments in the Versatile Test Reactor (VTR) addressing Lead Fast Reactor (LFR) technology gaps, in support of the commercial development of advanced lead-cooled fast reactor concepts. Through a design maturation process and parametric study, a conceptual design is proposed to meet the requirements for material and corrosion testing. Thermal-hydraulic characteristics for the conceptual design at desired operating conditions are assessed with systems-level (one-dimensional) and computational fluid dynamics (three-dimensional) simulations. Along with the conceptual design work, experimental activities for the development of critical components such as the pump and flowmeter are undertaken. From both the modeling study and the experimental results, the design requirements of the Phase 1 ELTA-CL (e.g., 500°C and 2 m/s) are achievable with the current conceptual design. Additional design improvements and safety assessments at both steady-state and transient conditions for the final ELTA-CL design will be pursued.

42 ENGINEERING↗

Parametric Vehicle Choice Modeling: ParaChoice

Assess the evolving integration potential of light-duty (LDV) and heavy-duty vehicle (HDV) technologies, fuels, and infrastructure and their contributions to lowering emissions and petroleum consumption. Leverage existing LDV and build HDV ParaChoice capability to conduct parametric analyses that explore the trade-space for key factors that influence consumer choice and technology, fuel and infrastructure development. ParaChoice provides the unique capability to examine tipping points and tradeoffs, and can help quantify the effects of and mitigate uncertainty introduced by data sources and assumptions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Methylmercury and Ethylmercury Analytical Performance in SRR Samples Measured by SRNL and Eurofins Frontier Global Sciences

Existing models and simulants of tank disposition media at the Savannah River Site (SRS) have presumed the presence of high concentrations of inorganic mercury. However, quarterly Tank 50 analyses have shown that mercury is present as organomercurial species at concentrations that may present challenges to its remediation and disposition and may challenge the Waste Acceptance Criteria (WAC) for Saltstone. Todate, methylmercury analyses for Savannah River Remediation (SRR) have been performed at an off-site laboratory by Eurofins Frontier Global Sciences (FGS) in Bothell, WA. Savannah River Remediation requested the development of methylmercury and ethylmercury determination capabilities at the Savannah River National Laboratory (SRNL) to support the Liquid Waste Operations at SRS. As part of that method development, SRR requested that SRNL Analytical Development (AD) compare their results with those obtained from their outside contract laboratory, Eurofins FGS. This document reports on this method development work as well as the comparative analyses conducted between the two laboratories. A series of optimization and validation experiments has been performed at SRNL, which has resulted in the development of on-site methylmercury and ethylmercury speciation capabilities using purge and trap (P&T) gas chromatography (GC) coupled with thermal desorption (TD) cold vapor – atomic fluorescence spectroscopy (CVAFS). Speciation has been achieved for both species, with a methylmercury method reporting limit (MRL) value of 1.13 pg and an overall uncertainty (1σ) of 5.1%. An ethylmercury MRL of 11.5 pg and an overall uncertainty (1σ) of 4.8% were obtained. These analytical parameters compare favorably with Eurofins FGS, which demonstrates uncertainties (1σ) for methylmercury and ethylmercury of 13% and 9.1%, respectively. Results obtained by SRNL from the routine analysis of Tanks 21, 40, 50, and 51 samples have provided statistically indistinguishable results compared with Eurofins FGS. Based upon the work performed by SRNL-AD and the data currently available, the following recommendations can be made: Further work should be performed to determine a “best practices” for sample holding time prior to analysis (both preserved and non-preserved samples), as well as any detrimental effects sample age may have on data quality. Analysis of ethylmercury is only recommended for tank samples that are reasonably expected to have significant quantities of ethylmercury, such as from the DWPF SMECT. Trace levels of ethylmercury in the presence of large quantities of methylmercury can be difficult or impossible to quantify. SRNL-AD development of methods for total mercury, purgeable mercury (which includes Hg(0) and dimethylmercury), inorganic mercury (Hg(I) and Hg(II)), dissolved mercury, and particulate mercury are underway and will be reported upon separately.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Coupling High-Throughput and Targeted Screening for Identification of Nonobvious Metabolic Engineering Targets

Identification of metabolic engineering targets is a fundamental challenge in strain development programs. While high-throughput (HTP) genetic engineering methodologies capable of generating vast diversity are being developed at a rapid rate, a majority of industrially interesting molecules cannot be screened at sufficient throughput to leverage these techniques. We propose a workflow that couples HTP screening of common precursors (e.g., amino acids) that can be screened either directly or by artificial biosensors, with low-throughput targeted validation of the molecule of interest to uncover nonintuitive beneficial metabolic engineering targets and combinations hereof. Using this workflow, we identified several nonobvious novel targets for improving p-coumaric acid (p-CA) and L -DOPA production from two large 4k gRNA libraries each deregulating 1000 metabolic genes in the yeast Saccharomyces cerevisiae. We initially screened yeast cells transformed with gRNA library plasmids for individual regulatory targets improving the production of l-tyrosine-derived betaxanthins, identifying 30 targets that increased intracellular betaxanthin content 3.5–5.7 fold. Hereafter, we screened the targets individually in a high-producing p-CA strain, narrowing down the targets to six that increased the secreted titer by up to 15%. To investigate whether any of the six targets could be additively combined to improve p-CA production further, we created a gRNA multiplexing library and subjected it to our proposed coupled workflow. The combination of regulating PYC1 and NTH2 simultaneously resulted in the highest (threefold) improvement of the betaxanthin content, and an additive trend was also observed in the p-CA strain. Lastly, we tested the initial 30 targets in a L -DOPA producing strain, identifying 10 targets that increased the secreted titer by up to 89%, further validating our screening by proxy workflow. This coupled approach is useful for strain development in the absence of direct HTP screening assays for products of interest.

59 BASIC BIOLOGICAL SCIENCES↗

Rock Melt Borehole Sealing System, Final Technical Report for SBIR Phase I Grant No. DE-SC0011888

Purpose of Research Deep borehole disposal is one option that has received attention in recent years as a possible strategy for long-term disposal of the tens of thousands of tons of spent nuclear fuel. The feasibility of the deep borehole option relies upon designing and constructing an effective seal within the borehole to ensure that the waste package does not communicate with the shallow subsurface biosphere through the borehole itself. Some of the uncertainty associated with the long-term suitability of the deep borehole option is related to (1) the degradation of traditional sealing materials over time and (2) the inability of traditional sealing methods to adequately seal a Disturbed Rock Zone surrounding the borehole. One possible system to address these concerns consists of encapsulating the waste in a melt generated from either the waste itself or a plug above the waste. This current project expanded on previous work to further advance the deep borehole disposal concept. Research Objectives & Findings The overarching objective of the study was to evaluate the feasibility of constructing a downhole heater that is capable of meeting the technical and logistical requirements to melt rock. This ultimate objective was accomplished by two primary approaches. The first approach was to define the heater requirements and conceptually design a system that is capable of melting rock. The second approach was to determine the feasibility of conducting an in situ, field-scale melting experiment to validate the suitability of the rock melt seal concept. The evaluation and conceptual design of the heater system resulted in the following primary findings: • Borehole wall temperatures capable of producing a partial melt are achievable under most expected thermal conductivities with a 12-kilowatt heater. • Commercially available components have been identified that meet the requirements of the heater system, including resistive elements that are capable of providing the required heat generation, container materials that can withstand the anticipated temperatures, and a system capable of providing power to the heater. Evaluating the feasibility of performing field-scale experiments resulted in the following major findings: • The Sanford Underground Research Facility (SURF) has been identified as a host site for field testing of prototype heaters. The technical and logistical requirements for performing the rock melt tests can be met by using or expanding the existing infrastructure at SURF with on-site personnel and contractors. • In situ hydraulic conductivity test using packers can test the effectiveness of the rock melt seal, while a mine back performed from a lower level can further evaluate the recrystallized melt. • Preliminary costing indicates that a field-scale melting experiment at SURF is feasible within a Phase II Small Business Innovation Research budget while allowing sufficient budget for refining the heater design, coordinating the test program, and interpreting the results. Application of Research The rock melt sealing concept has the potential to reduce uncertainty associated with the long-term storage of nuclear waste. Preliminary efforts of this study defined the requirements of a downhole heater system capable of melting rock and indicated that developing such a system is feasible using available technology. The next logical step is designing and manufacturing prototype heaters. Concurrent with prototype development is coordinating robust field-scale experiments that are capable of validating the design for marketing to potential users.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Composite Solid Ion Conductor with Engineered Lithium Interface

Successful widespread commercialization of electric vehicles is contingent upon development of safe high energy density batteries capable of long cycle life. Lithium metal affords the highest theoretical capacity (3,860 mAh/g) and lowest electrochemical potential (-3.04V vs SHE), which offers the highest specific energy density of anode materials today. While Li-ion batteries are capable of delivering energy densities of 400-600 Wh/kg, the development of lithium metal batteries such as Li-S and Li-air may boost this number up to 650 and 950 Wh/kg, respectively. However, significant progress towards the passivation of lithium metal must occur before the energy density benefit can be realized. Issues with lithium dendrite formation, anode volume expansion, and continuous solid electrolyte interphase (SEI) build-up often result in significant safety concerns, high cell resistance, and poor cycle life. The intrinsic high reactivity between lithium metal with conventional lithium ion electrolytes (organic carbonate-based solvents) makes it extremely difficult to overcome these problems. In this project, Wildcat performed focused, fundamental research and development on composite polymer/ceramic electrolytes and protected lithium metal anodes to develop an all solid state lithium metal battery targeting the DOE requirements to enable commercialization. Wildcat successfully leveraged its high throughput battery platform and explored a broad composite electrolyte compositional space. Additionally, Wildcat screened large numbers of inorganic and organic coatings for lithium metal protection using in situ liquid methods and translated the best results to all solid cells. The proposed composite polymer/ceramic electrolyte and a protected lithium metal anode enabled a solid-state lithium metal battery. The ultimate targets from this effort will deliver a safe all solid-state lithium metal pouch cell with over 350 Wh/kg and over 1,000 cycles (C/3) with the cost estimate below $100/kWh. During the course of the project, we demonstrated stable cycling of 10’s of cycles with the composite SSE and our protected lithium. The work has continued after the conclusion of the DOE funding, demonstrating further improvements in catholyte composition and thinner composite solid electrolytes.

25 ENERGY STORAGE↗

MPACT Fast Neutron Multiplicity System Prototype Development

This document serves as both an FY2103 End-of-Year and End-of-Project report on efforts that resulted in the design of a prototype fast neutron multiplicity counter leveraged upon the findings of previous project efforts. The prototype design includes 32 liquid scintillator detectors with cubic volumes 7.62 cm in dimension configured into 4 stacked rings of 8 detectors. Detector signal collection for the system is handled with a pair of Struck Innovative Systeme 16-channel digitizers controlled by in-house developed software with built-in multiplicity analysis algorithms. Initial testing and familiarization of the currently obtained prototype components is underway, however full prototype construction is required for further optimization. Monte Carlo models of the prototype system were performed to estimate die-away and efficiency values. Analysis of these models resulted in the development of a software package capable of determining the effects of nearest-neighbor rejection methods for elimination of detector cross talk. A parameter study was performed using previously developed analytical methods for the estimation of assay mass variance for use as a figure-of-merit for system performance. A software package was developed to automate these calculations and ensure accuracy. The results of the parameter study show that the prototype fast neutron multiplicity counter design is very nearly optimized under the restraints of the parameter space.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Assessment of U.S. Manufacturing Capability for Next-Generation Wind Turbine Drivetrains

Robust U.S. wind turbine manufacturing capabilities and supply chains are important for the United States to reduce the cost of electricity generated from wind turbines. These capabilities and supply chains are also critical to the invention and commercialization of new wind turbine technologies while providing high-quality jobs. The development of advanced drivetrain technologies for windturbine applications is advancing the state of the art for drivetrain design by producing higher capacity and operating reliability than conventional drivetrains. Advanced drivetrain technologies such as medium-speed and direct-drive generators, silicon-carbide (SiC) IGBT-based power electronics, and high torque density speed increasers require different manufacturing and supply chaincapabilities that present both risks and opportunities for U.S. wind turbine manufacturers and the wind industry as a whole. The primary objective of this project is to assess how advanced drivetrain technologies and trends will impact U.S. wind turbine manufacturing and its supply chains. The U.S. Department of Energy and other industry participants will use the information from this study toidentify domestic manufacturing gaps, barriers, and opportunities for developing U.S. wind turbine manufacturing capabilities and supply chains for next-generation drivetrain technologies. This report also includes recommendations for prioritizing technology areas for possible investments by public, private, or nonprofit entities that will reduce the cost of wind-generated electricity. Suchinvestments foster opportunities to invent and commercialize new wind turbine technologies, and provide high-quality jobs in the United States.

17 WIND ENERGY↗

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