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Summary of Development for Structural Component Modeling in Fiscal Year 2022

This report summarizes efforts performed during Fiscal Year 2022 to develop capabilities for modeling structural component degradation in support of the U.S. Department of Energy's Nuclear Energy Advanced Modeling and Simulation Program. These efforts were centered around development of capabilities for the Grizzly code. Efforts focused both on foundational engineering-scale analysis capabilities for damage and shell formulations and on material-scale tools for accounting for irradiation effects in Grade 91 steel. A major outcome of this effort was the development of a general-purpose tool for nonlocal averaging of material properties, which enabled nonlocal damage models. In addition, the applicability of the shell elements in MOOSE has been expanded to allow modeling a wider range of component geometries and using a wide variety of material models. For irradiation effects on materials, a previously developed cluster dynamics model for light water reactor pressure vessel steels has been adapted for application to Grade 91 alloy. This work builds on prior efforts to build a flexible, capable code for addressing a variety of aging and component performance issues in nuclear power plant structural components.

36 MATERIALS SCIENCE↗

High-Resolution ESM Projections for Energy Applications Over the CONUS

Assessing energy resources under future scenarios requires high-resolution meteorological information that is physically consistent and suitable for regional-scale analysis. While Earth system model (ESM) projections provide valuable large-scale information, their coarse resolution and systematic biases limit direct applicability for energy system modeling and planning. In this study, we develop a high-resolution dynamical downscaling framework based on the Weather Research and Forecasting (WRF) model to translate global-scale ESM data into energy-relevant regional projections over the contiguous United States (CONUS). The framework identifies an optimized WRF configuration through numerical experiments and evaluates raw and bias-corrected ESM initial and boundary conditions, with soil moisture (SM) and soil temperature (ST) bias correction implemented as an integral part of the bias-corrected ESM forcing to improve land-atmosphere coupling prior to WRF dynamical downscaling. Using an optimized WRF configuration at 4-km resolution, we show that raw ESM forcing introduces systematic dry and cold soil biases that propagate into pronounced warm biases in near-surface air temperature and positive biases in solar irradiance, particularly during summer. Applying bias-corrected atmospheric forcing together with bias-corrected SM and ST substantially reduces these downstream biases and improves the surface energy balance and near-surface atmospheric fields. These results demonstrate that bias-aware treatment of initial conditions is critical for producing high-resolution downscaled projections suitable for energy system modeling and planning applications.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Thermal Hydraulics Analysis of a Divertor Monoblock Using SALAMANDER

Divertors are critical components in magnetic confinement fusion devices. One of the Divertor's crictial roles is absorbing the highest heat flux from the plasma. The Divertor accomplishes this through the use of divertor monoblocks and cooling channels. This work presents a thermal hydraulic analysis of a divertor monoblock using the Software for Advanced Large-scale Analysis of MAgnetic confinement for Numerical Design, Engineering and Research (SALAMANDER). SALAMANDER is an open source tool developed at Idaho National Laboratory for conducting multiphysics and multscale analysis of Plasma Facing Components (PFCs). For the monoblock, solid heat conduction is modeled in the block with a constant heat flux of 1E7 W/m^2 applied to the top of the block to represent peak heat flux from the plasma. The cooling channel (which is pressurized water at a Reynolds number of ~1,000,000) is modeled using a k-epsilon turbulence model with standard wall functions. The heat transfer between the solid and fluid domain is modeled using the Dittus-Boelter correlation for the convective heat transfer coefficient. This work aims to show the importance of a multiphysics modeling approach when performing simulations on PFCs.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Dynamical Scaling Reveals Topological Defects and Anomalous Evolution of a Photoinduced Phase Transition

Nonequilibrium states of quantum materials can exhibit exotic properties and enable unprecedented functionality and applications. These transient states are inherently inhomogeneous, characterized by the formation of topologically protected structures, requiring nanometer spatial resolution on femtosecond timescales to resolve their evolution. Using ultrafast total x-ray scattering at a free electron laser and a sophisticated scaling analysis, we gain unique access to the dynamics on the relevant mesoscopic length scales. Our results provide direct evidence that ultrafast excitation of LaTe 3 leads to formation of topological vortex strings of the charge density wave. These dislocations of the charge density wave exhibit anomalous, subdiffusive dynamics, slowing the equilibration process, providing rare insight into the nonequilibrium mesoscopic response in a quantum material. Our findings establish a general framework to investigate properties of topological defects, which are expected to be ubiquitous in nonequilibrium phase transitions and may arrest equilibration and enhance competing orders.

Orenstein, Gal [SLAC National Accelerator Laborato↗

Predictive Modeling of Electrodeposition in a Single Pore Flow-Through Electrode: From Electronucleation to Coating Thickness Uniformity

The emergence of advanced manufacturing methods capable of producing porous three-dimensional structures has expanded the design space for next-generation functional components. The ability to fabricate ordered 3D foams for use in electrocatalysis reactors has increased the need for controlled deposition of catalytic metals onto porous support materials, such as carbon. However, there is a lack of clear design guidelines for electrodeposition onto 3D substrates, due to the geometric complexity and multi-scale nature of the problem. Furthermore, electro-nucleation phenomena are often overlooked in macro-scale models of current distribution during deposition. Here, a graphite flow-through electrode (FTE) is used as a model system for copper deposition within a single pore. Potential distributions and electro-nucleation phenomena are coupled in a continuum level model by incorporating nucleation size and density as a function of overpotential, determined experimentally using in situ atomic force microscopy (AFM). The model predictions are validated by measuring the coating uniformity in the pore using micro-computed X-ray tomography (μCT). A scaling analysis comprising dimensionless parameters such as the Wagner number is presented. The simplified scaling relationship framework can guide the electrodeposition process and electrode design to optimize plating of porous substrates under fluid flow conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Effects of a magnetic field on hot electron generation from laser-plasma instabilities

We performed two-dimensional simulations of turbulent laser-plasma instabilities in the presence and absence of external magnetic fields using the Laser Plasma Simulation Environment (LPSE) code. The results demonstrate that, in the presence of a magnetic field, the transition from ballistic to gyrating electron motion enhances the energy transfer from electron plasma waves to the electron population. Although stronger magnetic fields produce a larger population of hot electrons, these electrons tend to remain confined near the quarter-critical density, where the instabilities also localize, thereby reducing the potential for hot electron transport deeper into the target. Additionally, we present a scaling analysis that quantifies hot electron generation as a function of plasma electron temperature, density scale length, and applied magnetic field strength. These findings may have important applications for controlling hot electron flux and mitigating preheat in inertial confinement fusion targets.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Development, Monitoring, and Control of Fracture Thermal Energy Storage (FTES) in Crystalline Rock Formations (DEMO-FTES) (CRADA Final Report)

The DEMO-FTES project sought to demonstrate the thermal efficiency of fracture thermal energy storage (FTES) through numerical simulations, laboratory and meso-scale field tests. A detailed dimensional and scaling analysis was performed to identify key parameters and how they can be most effectively scaled to the laboratory and decameter scale. Numerical models were developed and used for three purposes: 1. Before field experiments, numerical modelling can be used to estimate fracture properties based on previous data from the EGS Collab experiment and then predict thermal hydrological behaviors of the fracture system with hot water injection/withdrawal, therefore, help to design the experiments (e.g., to decide the duration of the cycles based on the flow rate the pump can provide, and the estimated fracture properties); 2. After the field experiment, to estimate the system properties during the experiment (as the size and shape of a fracture could change over time), and understand why system performance is different than what has been predicted, i.e., to help understand the meso-scale test; and, 3. To model the lab experiments and estimate fracture properties and storage efficiency. Ultimately, the experiment and numerical models could shed light on the processes and uncertainty happening during fracture activation and help understand the scaling between lab and field test, and finally, the design and optimization of potential fracture thermal energy storage systems.

25 ENERGY STORAGE↗

Study of Stratus-Lowering Marine-Fog Events Observed During C-FOG

Two stratus lowering marine fog events observed on 28 September and 04 October 2018 during the Coastal Fog (C-Fog) field campaign that took place offshore of Eastern Canada during 1 September to 6 October 2018 are described. In-situ, profiling and remote sensing observations were made at selected land sites in eastern Newfoundland (NL) and Nova Scotia (NS) as well as aboard the research vessel (R/V) Hugh R. Sharp that cruised in adjoining coastal waters. Synoptic scale analysis showed that both fog episodes were an outcome of the interaction between synoptic-scale surface level low-pressure systems and a contiguous high-pressure system. At the same time, back trajectories revealed that the bulk of the fog layer is formed due to differential advection. Here, the diameter of the fog droplets at the surface gradually decreased from the centre of the fog layer to its leading/trailing edges. The bimodal fog droplet diameter distribution with peaks at 5-10 µm and 20-25 µm provided clues on droplet collision and coalescence processes. The observed difference between microphysical variables and droplet distribution between the two fog events and within same fog layer may have been governed by atmospheric boundary layer conditions (e.g., humidity conditions and turbulence) prevailed in the fog layer. Overall, it is concluded that the life cycle of observed stratus-lowering coastal-fog episodes is dependent on synoptic conditions as well as atmospheric boundary layer characteristics such as stability, cloud top cooling and entrainment.

54 ENVIRONMENTAL SCIENCES↗

Importance of Spatially Continuous Urban Surface Properties in Urban‐Resolving Earth System Modeling

Accurate representation of urban properties and processes at higher resolutions in global modeling systems is essential for advancing our ability to capture the complexities of urban systems and informing effective resilience strategies. However, the prescription of coarse global-scale urban properties in most state-of-the-art Earth system models (ESMs) is limiting their potential for capturing urban signals as they advance toward kilometer-scale simulation capabilities. To bridge this gap in inadequate urban property representation and to advance urban-resolving Earth system modeling, this work integrates the newly-developed global 1 km-resolution facet-level urban surface property data set, U-Surf, into the land component of Community Earth System Model (CESM)—Community Terrestrial System Model (CTSM). The land-only CTSM simulations are validated against satellite measurements, ground-based urban weather stations, flux tower observations, and reanalysis data. Results demonstrate that the enhanced urban properties allow improved simulations of urban meteorology and surface energy fluxes compared to the default coarse-resolution categorical urban canopy parameters. Spatial scaling analysis reveals regime-dependent information loss during resolution aggregation, as well as substantial scale-dependent variations in urban surface energy flux representation. Furthermore, these findings have critical implications for coupled Earth system modeling when including the effect of land-atmosphere interaction. This work establishes a foundation for future urban-resolving kilometer-scale ESM development, which will enable systematic intra- and inter-city comparisons that inform urban adaptation strategies across diverse global urban environments.

Cheng, Yifan [University of Illinois Urbana-Champa↗

Hydrostatic and Non‐Hydrostatic Baroclinic Instability in the Dynamical Core of the DOE Global Climate Model

Abstract The dynamical core of the Department of Energy global climate model is used to understand the role of non‐hydrostatic dynamics in the simulation of dry and moist baroclinic waves. To reduce computational cost, the Diabatic Acceleration and REscaling approach is adopted. Scale analysis and numerical simulations suggest that the model solution is not distorted by the change of spherical metric terms due to the change of Earth radius, neither are the inter‐scale interactions strongly altered as indicated by the analysis of spectral flux. Compared with hydrostatic simulations, the onset of baroclinic instability is delayed under non‐hydrostatic dynamics as the associated weaker vertical motions tend to increase the critical wavelength and narrow the range of waves that can be baroclinically unstable. During the development of baroclinic waves, non‐hydrostatic dynamics tends to induce vertical motions in the upper troposphere, accelerating the eastward propagation of upper‐level ridges through their impact on local vorticity tendency. These processes reduce the westward tilt of the vertical ridge axes and suppress the conversion of mean flow available potential energy to eddy kinetic energy, leading to weaker baroclinic eddies than in hydrostatic simulations. The contrasts between hydrostatic and non‐hydrostatic settings hold in supplemental experiments that vary the background flow Rossby number, the amount of water vapor content and vertical resolution. We also find that mesoscale and smaller‐scale activities can be considerably under‐represented when the vertical resolution is limited to that typically used in global climate models.

54 ENVIRONMENTAL SCIENCES↗

Automated Energy-Dispersive X-ray Spectroscopy Analysis for Multi-Modal Few-Shot Learning

Scanning transmission electron microscopy (STEM) is a powerful tool that allows for the atomic-scale analysis of a materials’ structure, chemistry, and defect domains (Akers et al. 2021). The current generation of microscopes generate vast amounts of data, surpassing the limits of effective manual analysis traditionally performed by domain experts (Spurgeon et al. 2021). While recent strides in machine learning have significantly enhanced the processing of large and intricate datasets acquired through electron microscopy, the prevalent use of proprietary software packages for initial data collection poses a challenge. In many cases, these software packages act as a ‘black box’, constraining user functionality and hindering the output of data in a format that is conducive to seamless integration into machine learning models. This work addresses these challenges by adapting HyperSpy, an open-source Python library, for the analysis and quantification of raw energy dispersive spectroscopy (EDS) data acquired through STEM. The modified HyperSpy code successfully facilitates user-defined segmentation of the data, enabling the integration of atomic %, weight %, and raw EDS spectra for each segmented region into an existing few-shot machine learning model. While initial results reveal discrepancies in quantified atomic and weight percentages when compared to proprietary software, ongoing efforts aim to rectify this issue by refining the fit of the HyperSpy model to the EDS spectra. Overall, this research underscores the potential of open-source tools like HyperSpy to enhance the accessibility of analytical tools, fostering a transparent and user-friendly environment for seamlessly incorporating electron microscopy data into machine learning models.

36 MATERIALS SCIENCE↗

Change Detection Applications in the Earth Sciences Using UAS-Based Sensing: A Review and Future Opportunities

Over the past decade, advancements in collection platforms such as unoccupied aerial systems (UAS), survey-grade GNSS, sensor packages, processing software, and spatial analytical tools have facilitated change detection analyses at an unprecedented resolution over broader spatial and temporal extents and in environments where such investigations present challenges. These technological improvements, coupled with the accessibility and versatility of UAS technology, have pushed the boundaries of spatial and temporal scales in geomorphic change detection. As a result, the cm-scale analysis of topographic signatures can detect and quantify surface anomalies during geomorphic evolution. This review focuses on the use of UAS photogrammetry for fine spatial (cm) and temporal (hours to days) scale geomorphic analyses, and it highlights analytical approaches to detect and quantify surface processes that were previously elusive. The review provides insight into topographic change characterization with precise spatial validations applied to landscape processes in various fields, such as the cryosphere and geosphere, as well as anthropogenic earth processes and national security applications. This work sheds light on previously unexplored aspects of both natural and human-engineered environments, demonstrating the potential of UAS observations in change detection. Our discussion examines the emerging horizons of UAS-based change detection, including machine learning and LIDAR systems. In addition, our meta-analysis of spatial and temporal UAS-based observations highlights the new fine-scale niche of UAS-photogrammetry. This scale advancement sets a new frontier in change detection, offering exciting possibilities for the future of land surface analysis and environmental monitoring in the field of Earth Science.

Andresen, Christian G.↗

Mechanical and Thermal Forcing for Upslope Flows and Cumulus Convection over the Sierras de Córdoba

Abstract The upslope flow processes affecting the vertical extent of orographic cumulus convection are examined using observations from the Cloud, Aerosol, and Complex Terrain Interactions (CACTI) field campaign. Specifically, clear air returns from the U.S. Department of Energy (DOE) second-generation C-band scanning Atmospheric Radiation Measurement (ARM) precipitation radar (CSAPR2) are used to characterize the structure and variability of the ridge-normal (i.e., up/downslope) flow components, which transport mass to the crest of Argentina’s Sierras de Córdoba and contribute to convective initiation. Data are compiled for the entire CACTI period (October–April), including days with clear skies, shallow cumuli, cumulus congestus, and deep convection. To examine shared variability among >70 000 radar scans, we use (i) a principal component analysis (PCA) to isolate modes of variability in the upslope flow and (ii) composite analysis based on convective outcomes, determined from GOES-16 satellite observations. These data are contextualized with observed surface sensible heat fluxes, thermodynamic profiles, and synoptic-scale analysis. Results indicate distinct thermally and mechanically forced upslope flow modes, modulated by diurnal heating and synoptic-scale variations, respectively. In some instances, there is a superposition of thermal and mechanical forcing, yielding either deeper or shallower upslope flow. The composite analyses based on satellite data show that successively deeper convective outcomes are associated with successively deeper upslope flow layers that more readily transport mass to the ridge crest in conjunction with lower lifting condensation levels, facilitating convective initiation. These results help to isolate the forcing mechanisms for orographic convection and thus provide a foundation for parameterizing orographic convective processes in coarse resolution models.

Meteorology & Atmospheric Sciences↗

Intracore Natural Circulation Study in the High Temperature Test Facility

The development of the Modular High-Temperature Gas-Cooled Reactor is a significant milestone in advanced nuclear reactor technology. One of the concerns for the reactor’s safe operation is the effects of a loss-of-flow accident (LOFA) where the coolant circulators are tripped, and forced coolant flow through the core is lost. Depending on the steam generator placement, loop or intracore natural circulation develops to help transfer heat from the core to the reactor cavity, cooling system. This paper investigates the fundamental physical phenomena associated with intracore coolant natural circulation flow in a one-sixth Computational Fluid Dynamics (CFD) model of the Oregon State University High Temperature Test Facility (OSU HTTF) following a loss-of-flow accident transient. This study employs conjugate heat transfer and steady-state flow along with an SST k-ω turbulence model to characterize the phenomenon of core channel-to-channel natural convection. Previous studies have revealed the importance of complex flow distribution in the inlet and outlet plenums with the potential to generate hot coolant jets. For this reason, complete upper and lower plenum volumes are included in the analyzed computational domain. CFD results also include parametric studies performed for a mesh sensitivity analysis, generated using the STAR-CCM+ software. The resulting channel axial velocities and flow directions support the test facility scaling analysis and similarity group distortions calculation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Validation of Scale-Derived Ages in Wild Juvenile and Adult Steelhead Using Parental-Based Tagging

Abstract Accurate age information is a critical component in fisheries monitoring, management, and research. The ability to assign accurate ages to fish by using nonlethal structures is vital in calculating cohort productivity for fish species with low abundances and variable life histories. A common nonlethal method to assign ages is by interpretation of patterns in scales. Validation of ages is not easily obtained for free-ranging fishes; however, the development of genetic “tags” has expanded age validation opportunities. In this study, we used parental-based genetic tagging to validate ages determined from scales collected from juvenile and adult steelhead Oncorhynchus mykiss in two streams within the Snake River basin. Juvenile scale ages were in agreement with 93% of the known ages. Adult scale ages were in agreement with 89% of the known ages. Although overall bias in juvenile ages was very low, we saw a slight positive bias in younger fish (young of the year and age 1) and a small negative bias in older juveniles (ages 2–4). A small negative bias in ages of adults was a consequence of errors in freshwater age. The errors observed did not significantly bias age compositions because the 90% confidence intervals about the age proportions based on scales contained the known proportions; therefore, scale analysis is an acceptable method for assigning ages to Snake River steelhead. We discuss the value of validated known-age scales as a reference collection, and as an illustrative use, we constructed a circulus count guide to aid technicians in identifying missing annuli and distinguishing true from false annuli. To demonstrate the use of the circulus guidelines, we reanalyzed samples with age discrepancies, applying the circulus count data and the known age to identify mistakes.

Reinhardt, Leslie↗

Exact hopfion vortices in a 3D Heisenberg ferromagnet

Here, we find exact static soliton solutions for the unit spin vector field of an inhomogeneous, anisotropic three-dimensional Heisenberg ferromagnet. Each soliton is labeled by two integers n and m. It is a (modified) skyrmion in the z = 0 plane with winding number n, which twists out of the plane m times in the z-direction to become a 3D soliton. Here m arises due to the periodic boundary condition at the z-boundaries. We use Whitehead’s integral expression to find that the Hopf invariant of the soliton is an integer H = nm. It represents a hopfion vortex. Plots of the preimages of this topological soliton show that they are either unknots or nontrivial knots, depending on n and m. Any pair of preimage curves links H times, corroborating the interpretation of H as a linking number. We also calculate the exact energy of the hopfion vortex, and show that its topological lower bound has a sublinear dependence on H. Using Derrick’s scaling analysis, we demonstrate that the presence of a spatial inhomogeneity in the anisotropic interaction, which in turn introduces a characteristic length scale in the system, leads to the stability of the hopfion vortex.

36 MATERIALS SCIENCE↗

Ion versus Electron Heating in Compressively Driven Astrophysical Gyrokinetic Turbulence

The partition of irreversible heating between ions and electrons in compressively driven (but subsonic) collisionless turbulence is investigated by means of nonlinear hybrid gyrokinetic simulations. We derive a prescription for the ion-to-electron heating ratio Q i /Q e as a function of the compressive-to-Alfvénic driving power ratio P compr /P AW , of the ratio of ion thermal pressure to magnetic pressure β i , and of the ratio of ion-to-electron background temperatures T i /T e . It is shown that Q i /Q e is an increasing function of P compr /P AW . When the compressive driving is sufficiently large, Q i /Q e approaches ≃P compr /P AW . This indicates that, in turbulence with large compressive fluctuations, the partition of heating is decided at the injection scales, rather than at kinetic scales. Analysis of phase-space spectra shows that the energy transfer from inertial-range compressive fluctuations to sub-Larmor-scale kinetic Alfvén waves is absent for both low and high β i , meaning that the compressive driving is directly connected to the ion-entropy fluctuations, which are converted into ion thermal energy. This result suggests that preferential electron heating is a very special case requiring low βi and no, or weak, compressive driving. Our heating prescription has wide-ranging applications, including to the solar wind and to hot accretion disks such as M87 and Sgr A*.

79 ASTRONOMY AND ASTROPHYSICS↗

Quantitative approaches for multiscale structural analysis with atomic resolution electron microscopy

Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions. In addition to advanced instrumentation, the effectiveness of the technique depends on computational image analysis to extract meaningful features from complex datasets recorded in experiments, which can be complicated by the presence of noise and artifacts, small or overlapping features, and the need to scale analysis over large representative areas. Here, we present image analysis approaches which synergize real and reciprocal space information to efficiently and reliably obtain meaningful structural information with picometer scale precision across hundreds of nanometers of material from atomic-resolution electron microscope images. Damping superstructure peaks in reciprocal space allows symmetry-breaking structural distortions to be disentangled from other sources of inhomogeneity and measured with high precision. Real-space fitting of the wavelike signals resulting from Fourier filtering enables absolute quantification of lattice parameter variations and strain, as well as the uncertainty associated with these measurements. Implementations of these algorithms are made available as an open source python package.

36 MATERIALS SCIENCE↗