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Early Application Results on Pre-exascale Architecture with Analysis of Performance Challenges and Projections (Milestone PM-AD-1080 WBS 2.2)

This Exascale Computing Project (ECP) Milestone Report summarizes the status of all 30 ECP Applications Development (AD) sub-projects at the end of FY19. In August and September of 2019, a comprehensive assessment of AD projects was conducted jointly by the ECP leadership and a team of external subject matter experts. Reviews took place in person over five days-two at the National Renewable Energy Laboratory and three at Argonne National Laboratory and the University of Chicago. The review committees were tasked with evaluating each sub-project's progress in porting their code(s) to current multi-GPU architectures considered precursors to planned exascale machines. This includes characterizing which modules have been ported to multi-accelerator nodes, initial performance analyses, the status of software integration, and a current vision of successes, obstacles, and next steps. As such this report contains not only an accurate snapshot of each sub-project's current status, but also represents an unprecedentedly broad account of experiences porting large scientific applications to next-generation HPC architectures.

97 MATHEMATICS AND COMPUTING↗

Dedication to James A. Miller

This special memorial issue pays tribute to James (Jim) A. Miller, a giant of combustion science who died in 2021, with a celebration of his enormous influence on the field. We were touched by the responses we received after we sent out the invitations for it. Jim inspired several generations of scientists, who viewed him as a mentor, a father figure, and a friend. Together with Nils Hansen and Peter Glarborg, we have written a detailed account on his life and work. Furthermore, it appeared in this journal shortly after his death; and so here we focus on the scientific areas he had interest in and influence on, and how they relate to the 34 papers in this issue. The topics of these papers span a variety of Jim's interests including nitrogen chemistry, polycyclic aromatic hydrocarbon (PAH) chemistry, oxidation chemistry, energy transfer, prompt dissociations, and codes to facilitate combustion chemistry simulations.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Heat and mass transfer during a sudden loss of vacuum in a liquid helium cooled tube - Part III: Heat deposition in He II

A sudden loss of vacuum can be catastrophic for superconducting particle accelerators. In such an event, air leaks into the liquid-helium-cooled accelerator beamline tube and condenses on its inner surface, causing rapid boiling of the helium and dangerous pressure build-up. Understanding the coupled heat and mass transfer processes is important for the design of the beamline cryogenic system. Our past experimental study on nitrogen gas propagating in a copper tube cooled by normal liquid helium (He I) has revealed a nearly exponential slowing down of the gas front. A theoretical model that accounts for the interplay of the gas dynamics and the condensation was developed, which successfully reproduced various key observations. However, since many accelerator beamlines are actually cooled by superfluid helium (He II) in which the heat transfer is via a non-classical thermal counterflow mode, we need to extend our work to the He II cooled tube. This paper reports our systematic measurements using He II and the numerical simulations based on a modified model that accounts for the He II heat-transfer characteristics. By tuning the He II peak heat-flux parameter in our model, we have reproduced the observed gas dynamics in all experimental runs. The fine-tuned model is then utilized to reliably evaluate the heat deposition in He II. Finallly, this work not only advances our understanding of condensing gas dynamics but also has practical implications to the design codes for beamline safety.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Diagnostics: Chapter 8 of the special issue: on the path to tokamak burning plasma operation

This chapter presents the activity conducted by the ITPA topical group (TG) on Diagnostics over about the last 15 years. Following a general introduction of the ITER Diagnostics led by their measurement roles, the document is organized in several subchapters detailing the design support, research and development activity conducted by each of the specialist working groups (WGs) of the TG. Please note that the magnetic diagnostics were supported at the TG without a specific WG. Their status is included in the general introduction. In the following some highlights of the subchapter’s contents are provided. Recent advances in ITER first wall (FW) diagnostics for the measurements of plasma-metallic wall interaction in support of the ITER research plan are reported. An InfraRed imaging Video Bolometer for ITER has been developed and tested on several tokamaks to measure the radiated power loss. A laser-induced breakdown spectroscopy (LIBS) technique which utilizes a pulsed laser beam to ablate locally by forming a crater, will measure local tritium inventory in the FW material. Real-time Residual Gas Analyzers will measure the neutral gas composition in a divertor port and an equatorial port during plasma operation. Due to the full metallic FW environment, the plasma-wall interaction in ITER will face several challenges such as the compromised radiated power and divertor heat flux measurements by reflection. Ray tracing and analysis codes have been developed to eliminate and correct the effects of reflection in the measurements. The characteristics of the reflecting surfaces depending on the roughness and angle of the incidence have been measured by dedicated experiments, and the results were applied to the reflection elimination. For the measurement of the metallic impurity radiation induced by eroded metallic atoms, a vacuum ultraviolet spectrometer has been developed and tested. An extensive thermonuclear diagnostic suite will be required to support the operation of ITER and the planned experimental program for future burning plasma experiments. Due to the harsh environmental conditions, the implementation of diagnostic systems in ITER is a major challenge. These conditions include high levels of neutron and gamma fluxes, neutron heating, particle bombardment. Therefore, the selection and design of diagnostic systems must take into account a number of phenomena previously unseen in diagnostic design. For this reason, the measurement of neutrons and confined or lost fast ions, with particular emphasis on alpha particles, is critical to ITER. The diagnostics associated with these measurements will be important for future plasma-burning experiments at ITER. The high neutron emission and very large plasma size in ITER make neutron diagnostics the main diagnostic method used to measure plasma parameters such as fusion power, fusion power density, ion temperature, energy of fast ions and their spatial distributions in the plasma core. Active spectroscopy techniques are methods where a neutral particle beam is injected into the plasma and information on plasma parameters is extracted from the measurement of line emission resulting from the beam-plasma interaction, either by plasma ions or by beam atoms. Spatial localization is achieved by crossing the beamline and multiple observation lines. The ITER plasma will be a high temperature, moderately dense, fully ionized collisional plasma. The plasma facing surfaces are principally metallic being fashioned from beryllium or tungsten but many other elements, arising from either structural or from operational needs, may enter this plasma. The energy range of the emitted photons range from meV (infra-red) to multi keV (x-rays) and originate from all areas of the plasma volume. The primary role of passive emission diagnostics is to identify what is in the plasma from spectral signatures. Extracting quantitative information from these measurements such as impurity content, ion temperature, rotation, degree of detachment and radiated power depends on calibrated instruments, a physics model of the atomic and molecular processes and plasma transport and an analysis workflow that takes into account environmental effects such as reflections. The particular needs for ITER have prompted a multi-machine, many-year effort to address all these aspects and this chapter reviews the work on diagnostic design, experiments and new analysis techniques. An overview of the laser diagnostics to be implemented on ITER is also provided in this paper. This includes descriptions of the Thomson scattering in the core, edge and divertor regions, polarimetry and interferometry diagnostics used for measuring plasma density and also measurements of helium density in the divertor using Laser Induced Flourescence. Techniques which can allow improvements on current measurements are also addressed in particular expanding poloidal polarimetry measurements to measure field fluctuations and proposed use of dispersion interferometery which has a number of advantages over existing methods. This paper identifies particular areas where further research and testing on existing tokamaks is useful even at this advanced stage to inform the design of diagnostics for ITER. Outstanding areas of concern for the implementation of laser diagnostics, in particular with a view to reliable operation are identified. An overview of the latest developments of microwave diagnostic systems and techniques is given. The primary focus is the contributions for ITER—the next step burning plasma experiment—which is supplemented by describing recent progress of techniques applicable for fusion experiments beyond ITER. The contributions are intentionally kept concise, and are being supplemented by a rich list of references for further studies. Radiation induced effects are receiving continuous and well-deserved attention of the ITER diagnostic community and they are in many cases one of the primary design drivers of the ITER diagnostic systems. The paper summarizes recent progress in this area focusing primarily on the ITER diagnostics but in some cases provides also outlook for the possible solutions for even more demanding radiation environment of fusion reactors beyond ITER. Despite advancements in the area of modeling and simulation of various radiation induced effects, experimental testing in a nuclear environment as close as possible to the target one is still seen as unavoidable for proper qualification of particular diagnostic functional elements. Recent advancement within three diagnostic areas: optical diagnostics, magnetics and bolometers is covered. Encouraging results on qualification of silica glass vacuum window assemblies are presented. In the area of magnetic sensors, progress of irradiation tests performed on ITER in-vessel LTCC inductive sensors is presented with outlook for novel technological approaches to inductive sensors utilizing thick printing and photolithography technologies being highlighted. Summary of advancements in the area of steady state magnetic field sensors based on Hall effect is given. New results of neutron irradiation test of the ITER borosilicate glass inserts for vacuum electrical feedthroughs are summarized finding negligible swelling at target level of neutron fluence. Off-line irradiation tests of fiber optic current sensors for plasma current measurement demonstrated that both for gamma doses up to 5 MGy and a total neutron fluence up to 10 15 cm −2 , radiation induced changes are still compatible with required measurement accuracy on ITER. The ITER bolometers are given as an example how considering radiation effects may influence the diagnostic design. Finally, outlook for future main R&D directions is outlined. All optical and laser-based diagnostics in ITER will be using mirrors to guide plasma radiation toward detectors, cameras and sensors. In the hostile plasma, radiation and particle environment the optical characteristics of diagnostic mirrors will degrade directly affecting the entire performance of involved diagnostic systems. An assessment of factors affecting mirror performance is provided. Among the prime adverse factors are deposition of plasma impurities, sputtering of mirror surface and steam ingress in the vicinity of mirrors. Within the International Tokamak Physics Activity with active support by ITER central team and domestic agencies, the structured research and development (R&D) program on mitigation of risks for diagnostic mirrors is underway. Within this program the mirror material development, the passive mitigation of mirror degradation by using diagnostic ducts and shutters along with an active mirror recovery program comprising the in-situ mirror cleaning and calibration is underway. Recent developments in diagnostic mirror R&D are described in this Chapter along with an example of their implementation of R&D solutions in ITER Infrared Thermography diagnostic. An assessment of still open engineering and physics questions, considerations on mirror risks during an early phase of ITER operation are given along with an overview of diagnostic mirror evolution in the late ITER operation stage toward the demonstration fusion power plant. Several crucial areas of diagnostic R&D outlined in ITER Research Plan are addressed. The basic control groups in a fusion reactor can be broken-down in five categories: (1) plasma position, magnetic configuration, and plasma current control, (2) profile control and confinement optimization, (3) MHD control and suppression, (4) edge dissipation control, radiation and plasma exhaust control and (5) break-down optimization. These categories are coupled via the physics (a control action in one domain will affect the other domains) and via shared actuators (e.g. ECRH for impurity accumulation avoidance, current density distribution control and MHD suppression). Consequently, a supervisory control system should determine the priority of the various control tasks, their couplings, and the interfaces with the safety and interlock system. For the systematic development of the various controllers taking the complexity of the plasma and the control system into account, a model-based approach is required. A short historical overview is given of the developments in systems and control theory and control engineering with special emphasis on those developments that are most relevant for Nuclear Fusion research and operation. An overview is given of the state of the field of fusion plasma control for the control categories. It will be shown how synthetic diagnostics are being developed in ITER and how they are used in diagnostic design and design validation and how they can be in model-based controller synthesis using relatively simple models. In modern control methods, multiple diagnostics are used to constrain relatively simple models. The constrained models provide an estimate for the state. This opens the route to state controllers, such as model predictive control. A major challenge in nuclear fusion research is the coherent combination of data from heterogeneous diagnostics and modeling codes for machine control and safety as well as physics studies. Measured data from different diagnostics often provide information about the same subset of physical parameters. Additionally, information provided by some diagnostics might be needed for the analysis of other diagnostics. A joint analysis of complementary and redundant data allows, e.g. to improve the reliability of parameter estimation, to increase the spatial and temporal resolution of profiles, to obtain synergistic effects, to consider diagnostics interdependencies and to find and resolve data inconsistencies. Physics-based modeling and parameter relationships provide additional information improving the treatment of ill-posed inversion problems. A coherent combination of all kind of available information within a probabilistic framework allows for improved data analysis results. The concept of integrated data analysis (IDA) in the framework of Bayesian probability theory is outlined and contrasted with conventional data analysis. Components of the probabilistic approach are summarized and specific ingredients beneficial for data analysis at fusion devices are discussed.

ITER↗

DESIGN ISSUES AND QUALIFICATION OF HYDROFORMED DOUBLE WALLED EXPANSION JOINTS IN VACUUM SERVICE

The Vacuum Auxiliary System for ITER is devoted to pumping out, venting, and purging the vacuum volumes of the tokamak. Over 5000 clients including the cryostat and vacuum vessel, at 8500 m3 and 1400 m3 respectively, are serviced by approximately 150 pumping stations through 6 km of pipework. The piping and functions provided to the clients include component operation, routing of potentially tritiated gases, and timely leak localization. Expansion joints are used to reduce loadings on pumps and piping stresses but also to qualify in-line components having low allowable design loads. The ITER project utilizes vacuum valves that are not designed to withstand typical piping system loadings and require detailed design and evaluation. Loading scenarios prescribed by governing system specifications must be considered. To maintain allowable design loads for components and to keep piping stresses below code requirements, double walled hydroformed expansion joints have been employed in the design. These are not standard items and require custom fabrication. Installation space constraints and adjacent pipe support attachment location availability at ITER limit standard expansion joint installation guidelines provided by the Expasion Joint Manufacturers Association (EJMA). Careful consideration must be given to the analysis model to ensure proper function and life expectancy of the component. These considerations include accurate accounting of thrust forces, thermal movements, seismic accelerations, equipment and building differential displacements. In addition to displacements, the process internal, external, and interspace pressures affect the qualification and selection of the double walled expansion joints. The calculation results shall confirm that deflections, forces, and moments are reasonable for the size and type required for the system’s demands as evaluated against the manufacturer’s design.

Clark, Forrest [ORNL] (ORCID:0009000678106843)↗

Advanced Reactor Safeguards: 2022 Program Roadmap

The Advanced Reactor Safeguards (ARS) program was established in 2020 as part of appropriations for the Advanced Reactor Demonstration Program (ARDP) through the Office of Nuclear Energy in the Department of Energy. The goal of this program is to help address near term challenges that advanced nuclear reactor vendors face in meeting domestic Material Control and Accountancy (MC&A) and Physical Protection System (PPS) requirements for U.S. construction. The technical work in the program is meant to (1) support nuclear reactor vendors with advanced MC&A and PPS designs for next generation reactors, (2) provide technical bases for the regulator, and (3) promote the integration of Safeguards and Security by Design early in the design process. Existing domestic regulations for safeguards and security, as outlined in the Code of Federal Regulations, were written for large light water reactors, and rule-making efforts are underway to develop regulations more suited to different reactor designs. The ARS program seeks to remove roadblocks in the deployment of new and advanced reactors by solving regulatory challenges, reducing safeguards and security costs, and utilizing the latest technologies and approaches for robust plant monitoring and protection. This roadmap discusses the goals of the ARS program, current research, and program plan for the next five years.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

PHOENIX Electrostatic Design

PHOENIX (Portable, High-efficiency, Optimal ENergy Imaging X-rays) is a quasi-DC, electrostatic, vacuum-diode designed as a portable x-ray source with national defense and commercial applications. The patent-pending PHOENIX concept combines a megavoltage, Cockroft-Walton voltage multiplier with a Van de-Graaff electrostatic charge-storage dome to create a vacuum-diode suitable for x-ray production. Naturally this structure must minimize internal electric fields to reduce electrical breakdown while simultaneously reducing size and weight to enhance portability. In this paper we describe the optimization process and model results obtained using the COMSOL multi-physics code. We describe three models: a prototype model built to demonstrate the PHOENIX concept as part of Laboratory Directed Research and Development (LDRD) Mission Foundation Research (MFR) Phase-I , a “back-of-the-envelope” design used as a starting point for further COMSOL optimization, and finally, the optimized geometry implemented in the MFR Phase-II. In all cases compromises resulting from cost, schedule, and manufacturing constraints were taken into account as the design progressed.

42 ENGINEERING↗

Advanced Reactor Safeguards & Security 2024 Program Roadmap

The Advanced Reactor Safeguards and Security (ARSS) program was established to provide research support addressing near term challenges that advanced nuclear reactor vendors face in meeting domestic Material Control and Accounting (MC&A), Physical Protection System (PPS), and Cybersecurity requirements for U.S. construction. The technical work in the program is meant to (1) support nuclear reactor vendors with advanced MC&A, PPS, and Cybersecurity designs for next generation reactors, (2) provide technical bases for the regulator, and (3) promote the integration of Safeguards and Security by Design early in the design process. Existing domestic regulations for safeguards and security, as outlined in the Code of Federal Regulations, were written for large light water reactors, and rule-making efforts are underway to develop regulations more suited to different reactor designs. The ARSS program seeks to remove roadblocks in the deployment of new and advanced reactors by solving regulatory challenges, reducing safeguards and security costs, and utilizing the latest technologies and approaches for robust plant monitoring and protection. This roadmap discusses the goals of the ARSS program, current research, and program plan for the next five years.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Analysis of Radioactive Waste and Contamination using 3D Position-Sensitive CdZnTe Detectors

INTRODUCTION The US has surplus plutonium. This material will be diluted in gloveboxes at SRS [Ref 1 and 2]. This process will create holdup. Holdup is material in an unexpected or unwanted location. Because this holdup material is primarily PuO2, it must be accounted for (measured). This measurement is typically done using a liquid-nitrogen cooled, HPGe detector. To enable more rapid processing, advanced holdup technologies are being explored [Ref 3 and 4]. METHODS For the surplus plutonium dilute and dispose program, the traditional detector system could slow down the optimal operational tempo of the program. A multiple-detector system, providing complete glovebox coverage, based on CdZnTe crystals, 3D-positioning electronics, and a coded aperture mask, is in the process of being developed by ORNL and SRNL [Ref 4].

Whiteside, Tad [Savannah River National Laboratory↗

Synchronous detection of cosmic rays and correlated errors in superconducting qubit arrays

Quantum information processing at scale will require sufficiently stable and long-lived qubits, likely enabled by error-correction codes. Several recent superconducting-qubit experiments, however, reported observing intermittent spatiotemporally correlated errors that would be problematic for conventional codes, with ionizing radiation being a likely cause. Here, we directly measured the cosmic-ray contribution to spatiotemporally correlated qubit errors. We accomplished this by synchronously monitoring cosmic-ray detectors and qubit energy-relaxation dynamics of 10 transmon qubits distributed across a 5 × 5 × 0.35 mm 3 silicon chip. Cosmic rays caused correlated errors at a rate of $1/\left(592\begin{array}{c}+48\\ -41\end{array}\,{\rm{s}}\right)$, accounting for 17.1 ± 1.3% of all such events. Our qubits responded to essentially all of the cosmic rays and their secondary particles incident on the chip, consistent with the independently measured arrival flux. Moreover, we observed that the landscape of the superconducting gap in proximity to the Josephson junctions dramatically impacts the qubit response to cosmic rays. Given the practical difficulties associated with shielding cosmic rays, our results indicate the importance of radiation hardening—for example, superconducting gap engineering—to the realization of robust quantum error correction.

Science & Technology - Other Topics↗

Codon2Vec v1.0

Background: Codon2Vec is an embedding neural network that predicts 'high' or 'low' gene expression directly from the protein-coding sequences. Embedding neural networks are commonly used for natural language processing (NLP) applications. Analogous to how an English sentence is a string of words, a gene can be thought of as a string of codons. Similar to how NLP neural networks model English sentences as a non-random sequence of words, we considered a coding sequence as a non-random non-overlapping array of codons (k-mers of length = 3). Value Proposition: - Codon2Vec achieved a high median AUC-ROC score of 83.8% when trained and applied to transcriptomic data from 300 fungal species - Unlike Codo2Vec, conventional methods predicting for expression based on codon usage rely on a priori knowledge of optimal codons or a set of reference genes. - Unlike Codon2vec, these methods do not account for the effect of codon order on gene expression. - Codon2Vec neural network bypasses the need for artisanal feature selection step that is necessary for traditional machine learning models.

Wint, Rhondene↗

Experiments and simulations of isochorically heated warm dense carbon foam at the Texas Petawatt Laser

An experimental and simulation study of warm dense carbon foams at ambient density (n e ~10 21 cm –3 ) is presented. This study of isochorically heated foams is motivated by their potential application in carbon-atmosphere white-dwarf envelopes, where there are modeling uncertainties due to the equation of state. The foams are heated on an approximately picosecond time scale with a laser-accelerated proton beam. The cooling and expansion of the heated foams can be modeled with appropriately initialized radiation-hydrodynamics codes; xRAGE code is used in this work. The primary experimental diagnostic is the streaked optical pyrometer, which images a narrow band of radiation from the rear surface of the heated material. Presented are xRAGE modeling results for both solid aluminum targets and carbonized resorcinol-formaldehyde foam targets, showing that the foam appears to cool slowly on the pyrometer because of partial transparency. So that simulations of cooling foam are processed properly, it is necessary to account for finite optical depth in the photosphere calculation, and the methods for performing that calculation are presented in depth.

36 MATERIALS SCIENCE↗

North Dakota Integrated Carbon Storage Complex Feasibility Study. Final report

In spring 2017, the Energy & Environmental Research Center (EERC) initiated an effort to determine the feasibility of developing a commercial-scale CO 2 geologic storage complex able to store 50+ million tonnes (Mt) of CO 2 in central North Dakota safely, permanently, and economically. The objective was to fulfill the goals of the U.S. Department of Energy (DOE) Carbon Storage Assurance Facility Enterprise (CarbonSAFE) Initiative and address technical and nontechnical challenges specific to commercial-scale deployment of a CO2 storage project. The findings clearly show that the concept of capturing CO 2 from a lignite-fired electrical generation facility in central North Dakota and safely and permanently storing the CO 2 in the deep subsurface is indeed technically, economically, and socially feasible. This project evaluated two study areas and their respective geologic storage complexes located adjacent to separate coal-fired facilities in North Dakota: the Basin Electric Power Cooperative (BEPC)-owned Great Plains Synfuels Plant (GPSP) and the Minnkota Power Cooperative (Minnkota)-owned Milton R. Young Station (MRYS). These locations, one with CO 2 capture in place and an existing CO 2 pipeline, are bolstered by progressive North Dakota pore space ownership and long-term liability laws. These elements and a motivated team created an ideal synergistic scenario for ensuring success of the CarbonSAFE Initiative and promoting North Dakota’s statewide vision for carbon management. The project included drilling two new geologic characterization wells, integrating an existing 3-D seismic survey, creating a geologic model subsequently used for injection simulation, a risk assessment, public outreach, and generating a site development plan based on results. In addition, the performance of select National Risk Assessment Partnership tools was evaluated. The geologic characterization wells were drilled ~5600 feet deep to the Broom Creek Formation; ~350 feet of core was retrieved from each well. The core included the Broom Creek (targeted injection zone) and a portion of the overlying Opeche Shale (seal). The Flemmer-1 well, west of Beulah, North Dakota, yielded 169 feet of sandstone. The BNI-1 well located south of Center, North Dakota, yielded 124 feet of sandstone. In each case, laboratory analysis of the sandstone showed permeability in the 300–1000-mD range, with porosity of 20%–30%. The Flemmer-1 well was sited within the boundaries of an existing 3-D seismic survey. Colocating the well with the seismic survey maximized the relationship between new and legacy data and developed a first-of-its-kind interpretation of the geologic fabric of the Broom Creek. Geologic characterization data were integrated into a 5544-mi 2 geocellular model that encompassed both new wells and stratigraphy from the surface to the Amsden Formation (underlying the Broom Creek). The model was later expanded vertically to include the deeper Black Island–Deadwood interval to examine its potential viability as a storage target. The geocellular model provided the foundation for dynamic simulation of CO 2 into the Broom Creek. Results of the simulation suggest that the Broom Creek could accept the DOE target rate of 2 Mt/yr of CO 2 into as few as two wells. To bracket the expected capture from MRYS, simulations were also investigated for a 4-Mt/yr rate near MRYS. Although more wells are needed (two additional), the Broom Creek still has the storage resource to accept the CO 2 at the increased rate. A risk assessment exercise was conducted to identify and assess technical and nontechnical risks that could prevent potential candidate storage complexes within the study area from serving as commercial storage sites. The assessment identified and evaluated six technical risk categories: 1) CO 2 injectivity, 2) storage capacity, 3) lateral migration of CO 2 , 4) lateral pressure propagation, 5) vertical migration of CO 2 or formation brine, and 6) induced seismicity. Following two rounds of analysis and scoring, no risks were determined to preclude continued efforts to develop carbon capture, utilization, and storage (CCUS) in central North Dakota. The risk assessment results will be used to guide future site characterization, modeling and simulation, and monitoring activities. A specific nontechnical strategic risk based on challenges that may be realized in amalgamation of pore space resulted in vertically expanding the geologic model to incorporate the potential for stacked storage in multiple saline reservoirs. By including the Black Island–Deadwood interval (the basal sedimentary reservoir in this region), the amalgamated areal extent could be reduced by as much as 45%. Working with a smaller geographic area reduces risks and costs associated with monitoring and pore space leasing. An economic evaluation incorporating capture; transport (<5 mi); Class VI wells; permitting; and monitoring, verification, and accounting suggests implementing commercial-scale CCUS is economically attractive if the federal tax benefits of 45Q are included. This is validated by Minnkota’s continued pursuit of CO 2 capture and geologic storage at MRYS through its Project Tundra initiative, indicating that there is a business case for CCUS in central North Dakota. Currently, North Dakota is the only state with underground injection control (UIC) Class VI primacy. Built into the North Dakota Century Code is a series of regulatory requirements that guide the process to obtain a Class VI CO 2 storage facility permit. As part of this project, a site development plan was compiled to assure compliance with North Dakota’s requirements to permit a commercial-scale CO 2 storage operation and includes a prospective time line encompassing a general breakdown of activities. In total, an estimated 30 months would be needed to execute the necessary steps to attain a North Dakota CO 2 storage facility permit. Outreach was an integral part of the project and encompassed any project-related activity that had contact or exposure beyond the project team. The goals of outreach were to foster an environment from which stakeholders could make informed decisions about the project and gauge community receptiveness to a CCUS project. A consistent set of messages and outreach products were developed in conjunction with an outreach advisory board that integrated project partners and team members. To gauge public acceptability of geologically storing CO 2 , 5611 households in the project area were invited to participate in an online survey. The survey results indicate that the public attitude regarding CCUS is neutral to positive, with strong sentiment that CO 2 capture and storage may be an approach to maintain the economic vitality of the region. To achieve project objectives, critical support in the form of financial backing, engineering evaluations, site access, outreach collaboration, operations data, risk assessment/evaluation, and software access was provided by BEPC, the North Dakota Industrial Commission Lignite Research Council, ALLETE Clean Energy, BNI Energy, North American Coal Corporation, Minnkota, Prairie Public Broadcasting, Computer Modelling Group Ltd., and Schlumberger.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Diffusional creep in UO 2 informed by lower length scale simulations

Using molecular dynamics, we predict information at the atomistic scale used to develop a mechanistic UO 2 creep model for use in higher length-scale fuel performance codes. The ultimate objective of the model is to not only to capture the creep rates of UO 2 but to determine the dominant mechanism in the diffusional regime, which is still debated in the literature. It is important to have a model to capture the correct mechanisms for creep in UO 2 as this can be used as the foundation when applying to other fuels, such as doped UO 2 , and when irradiation is accounted. In last years NEAMS milestone (FY22), we developed a prelimnary model, however there were issues, for example, excessively high values of uranium vacancy concentrations at the grain boundary. This year we have addressed the issues with the previous version of the model, added a new term that accounts for the nucleation of dislocations at stress raisers (e.g., triple junctions) within the microstructure and discussed where there was disagreement in the literature about the underpinning physics (uranium self-diffusion at the grain boundary).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Technical note: Recommendations for diagnosing cloud feedbacks and rapid cloud adjustments using cloud radiative kernels

Abstract. The cloud radiative kernel method is a popular approach to quantify cloud feedbacks and rapid cloud adjustments to increased CO2 concentrations and to partition contributions from changes in cloud amount, altitude, and optical depth. However, because this method relies on cloud property histograms derived from passive satellite sensors or produced by passive satellite simulators in models, changes in obscuration of lower-level clouds by upper-level clouds can cause apparent low-cloud feedbacks and adjustments, even in the absence of changes in lower-level cloud properties. Here, we provide a methodology for properly diagnosing the impact of changing obscuration on cloud feedbacks and adjustments and quantify these effects across climate models. Averaged globally and across global climate models, properly accounting for obscuration leads to weaker positive feedbacks from lower-level clouds and stronger positive feedbacks from upper-level clouds while simultaneously removing a mostly artificial anti-correlation between them. Given that the methodology for diagnosing cloud feedbacks and adjustments using cloud radiative kernels has evolved over several papers, and obscuration effects have only occasionally been considered in recent papers, this paper serves to establish recommended best practices and to provide a corresponding code base for community use.

54 ENVIRONMENTAL SCIENCES↗

Explainable Machine Learning for Functional Data

Black-box machine learning models are recognized as useful tools for prediction applications, but the algorithmic complexity of some models causes interpretation challenges. Explainability methods have been proposed to provide insight into these models, but there is little research focused on supervised modeling with functional data inputs. We argue that, especially in applications of high consequence, it is important to explicitly model the functional dependence in a black-box analysis to not obscure or misrepresent patterns in explanations. As such, we propose the V ariable importance E xplainable E lastic S hape A nalysis (VEESA) pipeline for training supervised machine learning models with functional inputs. The pipeline is an analysis process that includes the data preprocessing, modeling, and post-hoc explanations. The preprocessing is done using elastic functional principal components analysis, which accounts for vertical and horizontal variability in functional data and, ultimately, allows for explanations in the original data space that identify the important functional variability without bias due to correlated variables. Here, we demonstrate the pipeline on two high-consequence applications: explosives classification for national security and inkjet printer identification in forensic science. The applications exhibit the VEESA pipeline’s ability to provide an understanding of the characteristics of the functional data useful for prediction. Code for implementing the pipeline is available in the veesa R package (and supplemental python code).

Elastic Shape Analysis↗

Nonrad: Computing nonradiative capture coefficients from first principles

Point defects in semiconductor crystals provide a means for carriers to recombine nonradiatively. This recombination process impacts the performance of devices. We present the Nonrad code that implements the first-principles approach of Alkauskas et al. (2014) [8] for the evaluation of nonradiative capture coefficients based on a quantum-mechanical description of the capture process. An approach for evaluating electron-phonon coupling within the projector augmented wave formalism is presented. We also show that the common procedure of replacing Dirac delta functions with Gaussians can introduce errors into the resulting capture rate, and implement an alternative scheme to properly account for vibrational broadening. Finally, we assess the accuracy of using an analytic approximation to the Sommerfeld parameter by comparing with direct numerical evaluation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Preliminary Study on TRISO Fuel Cross Section Generation

Cross section self-shielding methodologies for TRISO fuel were assessed to provide accurate multigroup cross sections for a high-fidelity reactor physics code so that the code is able to accurately model and simulate advanced reactors with TRISO fuel. Initially, the two existing methodologies (the SCALE method and the Sanchez-Pomraning method) were studied and implemented to MC2-3 for detailed performance tests. Additionally, a new spatial self-shielding method, named the iterative local spatial self-shielding (ILSS) method, for particulate fuels was developed based on the disadvantage factor and implemented to MC2-3 as well. The new method approximately accounts for the effect of randomly distributed particles on the particle shadowing effect using a homogenized compact region surrounding a particle of interest at the center. The self-shielded cross sections of the particle at the center are determined iteratively since the cross sections of the homogenized compact region are calculated using them. For the energy range above 100 keV where the fuel-to-moderator ratio is more important than the random distribution of particles, a single particle unit-cell model is used by preserving the average amount of moderator per fuel particle in the system. The three self-shielding methods implemented in MC2-3 were tested using numerical benchmark problems made based on fuel compact problems of a prismatic-type very high temperature reactor. Test results indicated that the ILSS method produced slightly better results than the SCALE and Sanchez-Pomraning methods, compared to the Serpent-2 Monte Carlo results obtained with 25 independent random particle configurations. The SCALE and Sanchez-Pomraning methods tend to underestimate the heterogeneity effect by 150 and 100 pcm, respectively, while the new ILSS method overestimates the heterogeneity effect by 70 pcm. In future, the new self-shielding method will be extended to perform pebble calculations and compare results with those from the SCALE and Sanchez-Pomraning methods. Furthermore, the new method will be optimized for practical applications to on-the-fly resonance treatment for lattice or whole-core calculations for advanced reactors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗