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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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Statistical Projections for Multi-resolution, Multi-dimensional Visual Data Exploration and Analysis

An ongoing challenge in visual exploration and analysis of large, multi-dimensional datasets is how to present useful, concise information to a user for some specific visualization tasks. Typical approaches to this problem have proposed either reduced-resolution versions of data, or projections of data, or both. These approaches still have some limitations such as consuming high computation or suffering from errors. In this work, we explore the use of a statistical metric as the basis for both projections and reduced-resolution versions of data, with a particular focus on preserving one key trait in data, namely variation. We use two different case studies to explore this idea, one that uses a synthetic dataset, and another that uses a large ensemble collection produced by an atmospheric modeling code to study long-term changes in global precipitation. The primary findings of our work are that in terms of preserving the variation signal inherent in data, that using a statistical measure more faithfully preserves this key characteristic across both multi-dimensional projections and multi-resolution representations than a methodology based upon averaging.

54 ENVIRONMENTAL SCIENCES↗

Accelerated CO2 Storage Optimization Using Multi-Resolution Fourier Neural Operator at the Illinois Basin Decatur Project (IBDP)

This paper presents a deep learning-based approach for optimizing CO2 injection in carbon capture and storage (CCS) operations. We developed a multi-resolution machine learning model to significantly reduce data generation costs. Utilizing this proxy model, we implemented a multi-objective genetic algorithm to optimize well control during the CO2 injection process. The proposed approach was applied to the Illinois Basin Decatur Project (IBDP), successfully optimizing the CO2 injection schedule based on three key objectives: maximizing the amount of CO2 stored, maximizing sweep efficiency, and minimizing pressure increase. The use of the proxy model accelerated the optimization workflow by two orders of magnitude, while the cost of data generation for the proxy model was reduced by 90% by utilizing a coarse-scale model.

accelerated CO2 storage optimization↗

Geometric prior of multi-resolution yielding manifolds and the local closest point projection for nearly non-smooth plasticity

Elastoplasticity models often introduce a scalar-valued yield function to implicitly represent the boundary between elastic and plastic material states. Here this paper introduces a new alternative where the yield envelope is represented by a manifold of which the topology and the geometry are learned from a set of data points in a parametric space (e.g. principal stress space, π-plane). Here, deep geometric learning enables us to reconstruct a highly complex yield envelope by breaking it down into multiple coordinate charts. The global atlas that consists of these coordinate charts in return allows us to represent the yield surface via multiple overlapping patches, each with a specific local parametrization. This setup provides several advantages over the classical implicit function representation approach. For instance, the availability of coordinate charts enables us to introduce an alternative stress integration algorithm where the trial stress may project directly on a local patch and hence circumvent the issues related to non-smoothness and the lack of convexity of yield surfaces. Meanwhile, the local parametric approach also enables us to predict hardening/softening locally in the parametric space, even without complete knowledge of the yield surface. Comparisons between the classical yield function approach on the non-smooth plasticity and anisotropic cam-clay plasticity model are provided to demonstrate the capacity of the models for highly precise yield surface and the feasibility of the implementation of the learned model in the local stress integration algorithm.

42 ENGINEERING↗

Multi-Resolution Characterization of the Coupling Effects of Molten Salts, High Temperature and Irradiation on Intergranular Fracture

This project focused on providing a fundamental physico-chemical understanding of the coupling mechanisms of corrosion- and radiation-induced degradation at material-salt interfaces in Ni-based alloys operating in emulated Molten Salt Reactor(MSR) environments through the use of a unique suite of aging experiments, in-situ nanoscale characterization experiments on these materials, and multi-physics computational models. The technical basis and capabilities described in this report bring us a step closer to accelerate the deployment of MSRs by closing knowledge gaps related to materials degradation in harsh environments.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Parametric model-order reduction for radiation transport using multi-resolution proper orthogonal decomposition

For parametric high-fidelity simulations, it is often desirable to utilize a reduced-order model (ROM) to emulate, at a reduced computational cost, parametric solutions of the governing partial differential equations (PDEs) for unseen parameter values. One commonly employed option is to utilize a data-driven, projection-based ROM supplemented with subspace identification via proper orthogonal decomposition (POD). POD discovers the ROM subspace by computing the singular value decomposition (SVD) of a set of training data from the full-order model (FOM). In streaming-dominated radiation transport simulations with localized sources, solutions often greatly vary over the spatial domain by many orders of magnitude. In such cases, machine-precision arithmetic can be insufficient to obtain an accurate SVD, resulting in a poorly performing ROM. We present a method called multiresolution POD (mrPOD) that mitigates these inaccuracies. The mrPOD method works by decomposing the spatial domain into regions and performing proper orthogonal decomposition on the training dataset separately in each region. In conclusion, mrPOD is tested on single energy group and multigroup atmospheric shielding transport problems and is shown to outperform classic POD.

42 ENGINEERING↗

A hierarchical evaluation framework for assessing climate simulations relevant to the energy-water-land nexus (Final Report)

The overarching goal was to construct a hierarchy of new and well-tested metrics and analysis tools that support both fundamental and use-inspired research. Motivating this goal was a convergence of needs from climate scientists and stakeholders alike for a systematic, robust framework of model evaluation and diagnosis to provide scientific insights, inform model development, support best practices for the use of climate model outputs, and facilitate communication of climate information in the evolving landscapes of multi-model, multi-resolution, and large ensemble simulations that generate terabytes of data for any single climate run. Steps toward attaining these goals benefited from expertise and established capability of the project team, which included leadership of the North American Regional Climate Change Assessment Program (NARCCAP) and the Coordinated Regional Downscaling Experiment (CORDEX), development of hierarchical model evaluation approaches, and successful research in the analysis and diagnosis of climate model skill, as well as the understanding and modeling of regional climate processes in North America. As part of the overarching goal, the project worked to disseminate a suite of methodologies, algorithms, and software components that the wider community can employ to advance climate science and applications. With rigorous demonstration, the evaluation framework and the mix of standard and high risk / high reward approaches helped form the basis for future development of a computationally enabled user-friendly system for community use.

17 WIND ENERGY↗

Exploration of signal processing methods for superconducting magnet and quench data

Quenching is the phenomenon of a superconducting magnetic material carrying current transitioning into a regular conducting material. This may cause severe and irreparable damage to the superconductor due to Joule heating. The Magnet Department at Fermi National Accelerator Laboratory (FNAL) has acquired experimental data through quench antenna arrays that are recorded when the quench is detected. These data are in terms of voltage signals that are sampled at 100kHz for several minutes. There are multiple channels and each channel provides a data set of more than 20 million observations, while there is one channel, called the trigger channel which shows the time when quench is detected. Despite some advancements that were made including machine learning, data complexity still shadows the progress. In this work, we studied a multi-resolution analysis of the quench antenna data through the Haar wavelet transform. In particular, we applied the maximally overlapped discrete w avelet transform (MODWT) of a suitable level L to the given data and then projected it onto the wavelet basis. This decomposes a given signal (Original data) $x ϵ \mathbb{R}^N$ into $L + 1$ subspaces of $\mathbb{R}^N$. One of the subspaces called the approximation, captures the trend of the signal, and the others, called the details, capture the fluctuations at different frequency bands. This decomposition provides a clear trend of the data at a suitable level and also various activities (spikes) are seen in the details of the decomposition at every level. These spikes might reveal some information about the quench under investigation but in any case, give information about magnet behavior. Also, this decomposition is seen to be very useful in removing noise present in the data due to the source or mechanism of the experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Multi-resolution, Multi-scale Modeling for Scalable Macroalgae Production

Macroalgae harvested along coastlines and in the open ocean has traditionally been used as food for human consumption, animal feed, and fertilizer. The U.S. ARPA-E MARINER Program estimates that the nation has suitable conditions and geography to produce at least 500 million dry metric tons of macroalgae per year, yielding approximately 2.7 quadrillion BTUs of energy in the form of liquid fuel, which is roughly 10% of the nation’s annual transportation energy demand. Adverse environmental effects of nutrient overload and ocean acidification may also be reduced by large-scale macroalgae cultivation in many coastal ocean regions. However, the successful deployment of large-scale marine macroalgae farms for fuel production depends on ambient hydrodynamic conditions and nutrient availability, as well as their interactions with macroalgae farm structures. Pacific Northwest National Laboratory led an ARPA-E MARINER project to develop a set of numerical modeling tools capable of simulating ocean hydrodynamic and biogeochemical processes, macroalgae trajectories for free-floating systems, macroalgae growth and biomass yields, and hydrodynamic load on macroalgae canopies and farm structures using a multi-resolution and multi-scale approach. This set of modeling tools provides a suite of information essential for system design, optimal project siting, risk analysis, and management of macroalgae production systems in the ocean. Better clarity can also help macroalgae system developers reduce deployment costs, operational risk, and potential impacts on the local marine environment.

59 BASIC BIOLOGICAL SCIENCES↗

Assimilation of Multiscale Data into Multifidelity Biogeochemical Models (Final Report)

Quantitative predictions of subsurface processes rely on computational models that capture, with different degrees of fidelity, complex interactions between hydrologic and biogeochemical processes. Molecular- and pore-scale models provide a high-fidelity representation of these processes but are impractical at the field scale. Reduced complexity (e.g., field-scale or data-driven) models sacrifice some degree of fidelity in favor of computational efficiency. Uncertainty and assimilation of data into model predictions, pose a question of model selection: Given a significant difference in computational cost, can a lower-fidelity model be preferable to its higher-fidelity counterpart? Since a predictive model must be computable in reasonable time it has to operate at the field scale, with molecular- and pore-scale data (obtained either from simulations or measurements) determining both the model's structure and parameters. Availability of such multi-resolution data raises a question hitherto undressed in hydrogeology: Can a coarse model dynamically ``learn'' its own structure (e.g., adjust the reaction pathways in its transport module) as more fine-scale data become available during simulations? Our results in multifidelity simulations, data assimilation, and machine learning led us to hypothesize that the answer to these questions is ``yes''. The overarching goal of this project was to confirm this hypothesis by developing scalable, computationally efficient tools for assimilation of data into multiscale models, in which fine-scale data and simulations dynamically inform and autonomously modify coarse-scale models. Our research led to nine manuscripts, three of which have been published and the other six are currently under review.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Argonne Leadership Computing Facility: 2021 Operational Assessment Report

This Operational Assessment Report describes how the Argonne Leadership Computing Facility (ALCF) met or exceeded every one of its goals for calendar year (CY) 2021 as an advanced scientific computing center. In CY 2021, the ALCF operated its production resource, Theta, an Intel-based Cray XC40 system (11.7-petaflops) augmented with 24 NVIDIA DGX A100-based nodes (3.9-petaflops) that supports diverse workloads, integrating data analytics with artificial intelligence (AI) training and learning in a single platform. In 2021, we began deploying Polaris, our newest 40- petaflops system, and augmented this powerful testbed system with an additional 28 nodes to support the integration of real-time experiments and HPC resources. We also deployed our two largest storage systems yet, named Grand and Eagle, that will bring new services to our users and will power data-driven research for years to come. Last year, Theta delivered a total of 20.8 million node-hours to 16 Innovative and Novel Computational Impact on Theory and Experiment (INCITE) projects and 7.2 million node-hours to ASCR Leadership Computing Challenge (ALCC) projects (32 awarded during the 2020–2021 ALCC year and 17 awarded during the 2021–2022 ALCC year), as well as substantial support to Director’s Discretionary (DD) projects (5.5 million node-hours). As Table ES.1 shows, Theta performed exceptionally well in terms of overall availability (95.1 percent), scheduled availability (99.4 percent), and utilization (98.1 percent; Table 2.1). As of the submission date of this document, ALCF’s user community has published 249 papers in high-quality, peer-reviewed journals and technical proceedings. At the 2021 International Conference for High Performance Computing, Networking, Storage and Analysis (SC’21), Argonne researchers won two HPCwire Readers’ Choice Awards and were part of a Gordon Bell Prize finalist team recognized for developing an AI-enabled, multi-resolution simulation framework for studying complex biomolecular machines. Their framework was used to observe the SARS-CoV-2 replication-transcription machinery in action, by directly integrating experimental data. ALCF also provided a comprehensive program of high-performance computing (HPC) support services to help our community make productive use of the facility’s diverse and growing collection of resources. We are now entering the exascale era, with exascale machines being planned for national laboratories across the country, including Aurora at Argonne National Laboratory (Argonne) in 2023. ALCF researchers have been leading and guiding numerous strategic activities that will push the boundaries of what’s possible in computational science and engineering and allow us to deliver science on day one.

97 MATHEMATICS AND COMPUTING↗

Initial Industry Collaborations of the Center of Excellence

The NEAMS program aims to develop an integrated multi-physics simulation capability “pellet-to plant” for the design and analysis of future generations of nuclear power plants. In particular, the Reactor Product Line code suite's multi-resolution hierarchy is being designed to ultimately span the full range of length and time scales present in relevant reactor design and safety analyses, as well as scale from desktop to petaflop computing platforms. In particular the NEAMS program is supporting the development of novel thermal-hydraulic codes. The Center of Excellence for Thermal Fluids Application in Nuclear Energy, launched in 2018, has as its key goals to serve as a front door to industry. The Center of Excellence for Thermal Fluids Applications in Nuclear Energy has recently launched a program to start collaborative efforts between the laboratories and industry with the objective of stimulating cooperation and increasing adoption of T/H tools developed under NEAMS by the industry-at-large. In particular, two industry partners agreed to participate in pilot short-term collaborations aimed at demonstrating the value of NEAMS tools to their designs. These are BWXT and Kairos who proposed projects related to HTGR and FHR designs respectively. In this report we present the results of these collaborations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Center of Excellence Collaboration Projects: Second Wave

The NEAMS program aims to develop an integrated multi-physics simulation capability “pellet-to-plant” for the design and analysis of future generations of nuclear power plants. In particular, the Reactor Product Line code suite's multi-resolution hierarchy is being designed to ultimately span the full range of length and time scales present in relevant reactor design and safety analyses, as well as scale from desktop to petaflop computing platforms. In particular the NEAMS program is supporting the development of novel thermal-hydraulic codes. The Center of Excellence for Thermal Fluids Application in Nuclear Energy, launched in 2018, has as its key goals to serve as a front door to industry. The Center of Excellence for Thermal Fluids Applications in Nuclear Energy has recently launched a program to start collaborative efforts between the laboratories and industry with the objective of stimulating cooperation and increasing adoption of T/H tools developed under NEAMS by the industry-at-large. In particular, two industry partners agreed to participate in a second wave of short-term collaborations aimed at demonstrating the value of NEAMS tools to their designs. These are Framatome and TerraPower who proposed projects related to LWR (Light Water Reactor) and MSFR (Molten Salt Fast Reactor) designs respectively. In this report we present the results of these two collaborations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Multi-resolution Arctic Shrub Cover Dataset Derived from UAS and Airborne SfM and LiDAR (2013-2025)

We synthesized 177 unoccupied aerial system flights and 77 airborne flights across the Arctic and created a multi-resolution benchmark data of low-to-tall shrub fractional cover leveraging Structure-from-Motion and Light Detection and Ranging. The resulting dataset covered a total of 1899 km2 across Alaska, Western Canada, Sweden, and Siberian Arctic, including key sites from the Oro Arctic to the High Arctic. The dataset is organized into 6 primary data collection directories (“Abisko,” “AWI,” “ERE,” “Fairbanks,” “NGEE,” “Toolik”), each containing site and flight subdirectories. Flight directories include shrub cover rasters (*.tifs) at 1 m, 5 m, and 30 m resolution, the canopy height model at 1 m resolution (*.tifs), and a bounding box *.kml file. For the AWI, Abisko, NGEE, and Fairbanks collections, we also include the GCC raster at 1 m resolution (*.tif). Files are organized by Collection > Site > Flight Name > Data Files. Flight rasters are in the local UTM zone and the .kml files are in the geographic coordinate system EPSG 4326. We also include a .csv file that details the source datasets for every flight. The Next-Generation Ecosystem Experiments in the Arctic (NGEE Arctic) project is a research effort to reduce uncertainty in the Department of Energy’s Energy Exascale Earth System Model (E3SM) by developing a predictive understanding of Arctic tundra ecosystems underlain by permafrost and to quantify feedbacks from the Arctic tundra to the Earth system. NGEE Arctic is supported by the Department of Energy's Office of Biological and Environmental Research. Over Phases 1–3, observations made by the NGEE Arctic team across a gradient of permafrost landscapes in Arctic Alaska improved the representation of tundra processes in the land surface component of E3SM (the E3SM Land Model, ELM). Model improvements emphasized unique aspects of permafrost environments and explored reductions in model complexity while retaining predictive power. The Arctic-informed ELM developed by NGEE Arctic has been used to make novel predictions on processes ranging from permafrost thaw to soil biogeochemical cycling to Earth system feedbacks associated with the unique characteristics of tundra plants. In Phase 4, the NGEE Arctic team is evaluating our new predictive understanding under novel conditions across the Arctic domain. In collaboration with partners at long-term pan-Arctic research sites we are examining whether an Arctic-informed ELM can faithfully simulate interactions among surface and subsurface processes at site, regional, and pan-Arctic scales. In turn, we are using variety of tools to dynamically extend and evaluate ELM inference, with an emphasis on data synthesis and pan-Arctic model evaluation, reintegration of code with an evolving E3SM, scaling across heterogeneous Arctic landscapes, and the appropriate representation of the impacts of increasingly frequent Arctic disturbances.

canopy height model↗

Extend an innovative HPC-Compatible Multiple Temporal-spatial Resolution Concurrent Finite Element Modeling Approach to Guide Laser Powder Bed Fusion Additive

Laser power bed fusing (PBF) additive manufacturing is a key enabling technology to manufacture highly complex and integrated automotive structures. However, the geometric complexity of PBF-AM technique also leads to highly non-uniform heating and cooling rate in the manufactured part, which may cause flaw formation and produce excessive and nonuniform residual stresses, which increase quality uncertainties and manufacture issues, leading to increases in cost and energy consumption in the form of rejected parts. In this research project, we developed an innovative Multi-Spatial-Temporal-Resolution Finite Element (MUST-FE) method and completed the corresponding high performance computation (HPC) platform-based in-house code, which enables high accuracy prediction of temperature and residual stress fields for component-scale PBF-AM manufacture in efficient computation time. The MUST-FE model is calibrated and validated with a “2D pad” AlSi10Mg experiments by matching the melt pool shape and dimension, and with a “XY-cross” AlSi10Mg experiment by matching the thermal distortion and residual stress. The innovative multi-resolution and concurrent modeling approach adopted in this code ensures accuracy and computational efficiency, which will enable energy-efficient and high-yield, low-cost manufacturing of optimized, qualifiable automotive structures and contribute towards reaching technical targets outlined in AMO’s Program Plan to develop additive manufacturing systems that deliver consistently reliable parts with predictable properties.

36 MATERIALS SCIENCE↗