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At least 685 records · Page 38

Final project report for DE-SC0010620: Scale-aware, improved hydrological and biogeochemical simulations of the Amazon under a changing climate

Shen was the PI for DOE project entitled Scale-Aware, Improved Hydrological and Biogeochemical Simulations of the Amazon Under a Changing Climate (contract DE-SC0010620; PI: Chaopeng Shen; co-PI, John Melack, William Riley, $976,000, 2013-2018). Under this project, the group has made substantial progress in (a) scientific advancement: (b) model and software engineering development; (c) aided parallel DoE project; (d) generating datasets; and (e) graduate and postdoc education that are useful global data fusion and model validation; and (f) participated and presented in several conferences. In summary, we have published 15 peer-reviewed papers (citations bolded below) and numerous conference presentations. One more paper is still under review. Our software progress has been shared with the wider community.

97 MATHEMATICS AND COMPUTING↗

5G Enabled Energy Innovation: Advanced Wireless Networks for Science (Workshop Report)

Rapidly expanding, new telecommunications infrastructure based on 5G technologies will disrupt and transform how we design, build, operate, and optimize scientific infrastructure and the experiments and services enabled by that infrastructure, from continental-scale sensor networks to centralized scientific user facilities, from intelligent Internet of Things devices to supercomputers. Concurrently, 5G will introduce, or exacerbate, challenges related to protecting infrastructure and associated scientific data as well as to fully leveraging opportunities related to expanded infrastructure scale and complexity. The U.S. Department of Energy (DOE) Office of Science operates scientific infrastructure, supporting some of the nation’s most advanced intellectual discoveries, spanning the country and including 30 world-class user facilities from supercomputers to accelerators. Along with field experiments and remote observatories, every aspect of DOE’s scientific enterprise will be affected by 5G, which amounts to a complete renovation of the underpinnings of the nation’s information infrastructure. In this report we explore the scientific opportunities and new research challenges associated with 5G, ranging from scalability to heterogeneity to cybersecurity. The rapid commercial deployment of 5G opens the opportunity to rethink and reinvent DOE’s scientific infrastructure and experimentation, from intelligent sensor networks at unprecedented scales to a digital continuum of cyberinfrastructure spanning low-power sensors, high-performance computing embedded within and at the edge of the network, and DOE’s large-scale user instrument and computing facilities. New programming paradigms, workflow and data frameworks, and AI-based system design, operation, and autonomous adaptation and optimization will be necessary in order to exploit these new opportunities. Field deployments and centralized scientific instruments can also be revolutionized, moving (without traditional performance penalties) from wired to wireless connectivity for data and control systems, improving flexibility, and opening new sensing modalities, including the use of the 5G electromagnetic spectrum itself as an environmental probe. For DOE science, in contrast to commercial 5G applications and settings, devices will be deployed in extreme environments such as cryogenically cooled instrument control systems and in remote settings with harsh conditions, requiring the design of new materials for RF communication and edge processing to operate in these regimes. Concurrently, 5G infrastructure comprises both hardware and sophisticated software systems - currently closed and proprietary. The cybersecurity challenges to 5G-empowered reinvention mirror the complexity and variety of new 5G features, from virtualization to private network slices to ubiquitous access. Research is also needed in order to accelerate the development of secure and open 5G software infrastructure, reducing reliance on hardware and software produced outside the United States and providing the transparency and rigorous evaluation and testing afforded through open software. Twelve broad research thrusts are laid out in four chapters, with a companion fifth chapter (and three additional research thrusts) underscoring the needs and opportunities for an aggressive testbed program co-designed by networking experts and scientists involved in the 15 research thrusts. The urgency of undertaking this research is fueled by a global, accelerating deployment of new telecommunications infrastructure that is designed for entertainment and commercial applications - barely scratching the surface of what 5G can do to extend U.S. leadership in scientific discovery.

42 ENGINEERING↗

Challenges and Opportunities in Magnetospheric Space Weather Prediction

Abstract Space Weather is the study of the dynamics of the coupled Solar‐Terrestrial environment, as these dynamics impact technological systems and human activity. This paper reviews a selection of the advances, challenges, and new opportunities for magnetospheric space weather, and while the focus is on specific phenomena, many other aspects of space weather will have similar challenges and needs. As a scientific field with direct applications, the field of space weather is partly driven by imperatives from both policy and operations. We provide an introduction to some of the context in which the field exists and discuss how this might shape future developments and norms within the space weather enterprise. We briefly examine benchmarking, as a policy and operationally driven activity, as it provides immediate societal relevance and an opportunity to stretch scientific understanding. As numerical space weather prediction now becomes routine, and exascale computing is in the near future, we identify challenges relating to computational expense and big data, capturing and accounting for uncertainties, and specification of boundary conditions. Here, as with the observations supporting numerical space weather prediction, the key challenge lies in extending the lead time of predictions. We also discuss the role of data, particularly in regard to model validation and empirical modeling. Due to the growing societal impact of space weather, we also examine the relationships between space weather and its terrestrial counterpart and look at the importance of continuous evaluation, monitoring progress in predictive capability, and communication with researchers, forecasters, and end users.

79 ASTRONOMY AND ASTROPHYSICS↗

Evaluation of Spent Fuel Disposition in Crystalline Rocks: FY18 Progress Report

The U.S. Department of Energy Office of Spent Fuel Waste Disposition (SFWD) established in fiscal year 2010 (FY10) the Spent Fuel Waste Science & Technology (SFWST) Program (formerly the Used Fuel Disposition Campaign - UFDC) program to conduct the research and development (R&D) activities related to storage, transportation and disposal of used nuclear fuel and high level nuclear waste. The Mission of the SFWST is: To identify alternatives and conduct scientific research and technology development to enable storage, transportation and disposal of used nuclear fuel and wastes generated by existing and future nuclear fuel cycles. The work package of Crystalline Disposal R&D directly supports the following SFWST objectives: Develop a fundamental understanding of disposal system performance in a range of environments for potential wastes that could arise from future nuclear fuel cycle alternatives through theory, simulation, testing, and experimentation. ; Develop a computational modeling capability for the performance of storage and disposal options for a range of fuel cycle alternatives, evolving from generic models to more robust models of performance assessment. The objective of the Crystalline Disposal R&D control account is to advance our understanding of long-term disposal of used fuel in crystalline rocks and to develop necessary experimental and computational capabilities to evaluate various disposal concepts in such media. Significant progress has been made in FY18 in both experimental and modeling arenas in evaluation of used fuel disposal in crystalline rocks, especially in model demonstration using field data. The work covers a wide range of research topics identified in the R&D plan. The major accomplishments are summarized.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Hydrogen Materials - Advanced Research Consortium (HyMARC) Core National Laboratory Team

The Hydrogen Materials—Advanced Research Consortium (HyMARC) is the core storage material research team of the DOE/EERE Fuel Cell Technologies Office (FCTO) and is comprised of Sandia National Laboratories (Livermore, CA; SNL), Lawrence Livermore National Laboratory (LLNL), and Lawrence Berkeley Laboratory (LBNL). Its objective is to overcome critical scientific barriers limiting the use of solid-state materials for vehicular hydrogen storage, thereby enabling design and discovery of breakthrough storage materials. Over the three-year lifetime of the project, HyMARC "moved the bar" relative to compressed gas storage by identifying the most promising material improvement strategies, obtaining thermodynamic data that was either missing or inaccurate in the literature, and filling major gaps in the toolkit of computational models. The HyMARC team also developed many new capabilities in the areas of material synthesis and characterization that address specific roadblocks to discovery of successful storage materials.

08 HYDROGEN↗

Symposium: Quantum Theory, Quantum Materials, Quantum Computing (Final Report, DE-SC0022551)

Quantum mechanics is fundamental to understanding, predicting, and controlling many physical processes in a vast range of scientific and technological areas. In molecules and materials, the quantum mechanics of Coulombic many-body systems determines far more than the ground state and bulk properties. Quantum mechanics governs magnetism, electron and spin transport, chemical reactions and catalysis, superconductivity, photosynthesis, etc. Each plays a vital role in modern society. As digital technologies push both temporal and length-scale limits, fundamental quantum principles become the current focus for a new class of technologies: quantum computing, quantum sensing, quantum encryption, etc. This oncoming quantum information sciences wave is manifest recently in frontier foci of all six Department of Energy Office of Science programs. The Sanibel Symposium offers a proven, influential platform for facilitating and advancing cross-fertilization among theoretical and computational chemists and physicists, computer scientists, and materials engineers. The Symposia have a long, successful record of driving progress on theory and computation of materials, nanostructures, and their molecular constituents. The Symposia thus are well-suited for advancing the quantum information science thrust in the Office of Basic Energy Sciences (BES). With that QIS thrust as the focus, we propose five sessions of the 61st Sanibel Symposium on the theme Quantum Theory, Quantum Materials, Quantum Computing. From a longer perspective, this thematic program for 2022 is the second year of a five year plan of program segments addressed at challenges in quantum information sciences and quantum materials. The rest of the Symposium program will be of considerable relevance, with, for example, sessions on quantum molecular and material dynamics, and new directions in coupled cluster theory. New ideas for methods and applications can be expected to emerge from the stimulus of the formal presentations and informal discussions. The proposed award is targeted at students, post-docs, and junior scientists. Conscious effort, characteristic of the Sanibel Symposia, to stimulate the participation of women and under-represented minorities will continue.

36 MATERIALS SCIENCE↗

Toward a microscopic picture of hadronization and multi-parton processes

This project advanced the understanding of how quarks and gluons produced in high-energy collisions transform into the hadrons observed in particle detectors, a fundamental process known as quantum chromodynamics (QCD) hadronization. By combining theoretical calculations, quantum simulation methods, and modern AI techniques, the research developed new tools to study multi-parton dynamics and nonperturbative effects that are essential for interpreting data from current and future nuclear physics experiments. Key outcomes include new theoretical frameworks for jet and hadron measurements, pioneering quantum simulation algorithms for real-time dynamics in field theories, and the development of advanced machine-learning models, such as diffusion models and explainable classifiers, to simulate and analyze collider events. These results are directly relevant to experiments at Jefferson Lab, Brookhaven National Laboratory, and the future Electron-Ion Collider, and they also have a broader impact in areas such as quantum information science and data-driven modeling of complex systems. The project supported the training of graduate students and postdoctoral fellows and contributed to the broader scientific community through publications, workshops, and collaborative activities. Overall, this work provides new insights into the microscopic mechanisms of hadron formation and establishes a foundation for future studies at the intersection of nuclear physics, artificial intelligence, and quantum computing.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

The VTK-m Users' Guide (V.2.0)

High-performance computing relies on ever finer threading. Advances in processor technology include ever greater numbers of cores, hyperthreading, accelerators with integrated blocks of cores, and special vectorized instructions, all of which require more software parallelism to achieve peak performance. Traditional visualization solutions cannot support this extreme level of concurrency. Extreme scale systems require a new programming model and a fundamental change in how we design algorithms. To address these issues we created VTK-m: the visualization toolkit for multi-/many-core architectures. VTK-m supports a number of algorithms and the ability to design further algorithms through a top-down design with an emphasis on extreme parallelism. VTK-m also provides support for finding and building links across topologies, making it possible to perform operations that determine manifold surfaces, interpolate generated values, and find adjacencies. Although VTK-m provides a simplified high-level interface for programming, its template-based code removes the overhead of abstraction. VTK-m simplifies the development of parallel scientific visualization algorithms by providing a framework of supporting functionality that allows developers to focus on visualization operations. Consider the listings in Figure 1.1 that compares the size of the implementation for the Marching Cubes algorithm in VTK-m with the equivalent reference implementation in the CUDA software development kit. Because VTK-m internally manages the parallel distribution of work and data, the VTK-m implementation is shorter and easier to maintain. Additionally, VTK-m provides data abstractions not provided by other libraries that make code written in VTK-m more versatile.

97 MATHEMATICS AND COMPUTING↗

PySAGES: flexible, advanced sampling methods accelerated with GPUs

Abstract Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods and techniques that permit calculation of the relevant underlying free energy landscapes. In this sense, software that can be seamlessly adapted to a broad range of complex systems is essential. Building on past efforts to provide open-source community-supported software for advanced sampling, we introduce PySAGES, a Python implementation of the Software Suite for Advanced General Ensemble Simulations (SSAGES) that provides full GPU support for massively parallel applications of enhanced sampling methods such as adaptive biasing forces, harmonic bias, or forward flux sampling in the context of molecular dynamics simulations. By providing an intuitive interface that facilitates the management of a system’s configuration, the inclusion of new collective variables, and the implementation of sophisticated free energy-based sampling methods, the PySAGES library serves as a general platform for the development and implementation of emerging simulation techniques. The capabilities, core features, and computational performance of this tool are demonstrated with clear and concise examples pertaining to different classes of molecular systems. We anticipate that PySAGES will provide the scientific community with a robust and easily accessible platform to accelerate simulations, improve sampling, and enable facile estimation of free energies for a wide range of materials and processes.

Chemistry↗

Route Views Project (CRADA Final Report)

The Route Views Project (“Project”) was founded by the Advanced Network Technology Center at the University of Oregon to allow internet users to view global Border Gateway Protocol routing information from the perspective of the other locations around the Internet. It is a significant tool used in global research and education networks. It is an open source tool, maintained by the core Route Views team and serves as an aid for ESnet and other scientific and education network peers to operate these networks in an effective and efficient manner.

97 MATHEMATICS AND COMPUTING↗

Classification and computation of extreme events in turbulent combustion

In the design of practical combustion systems, ensuring safety and reliability is an important requirement. For instance, reliably avoiding lean blowout, flame flashback or inlet unstart is critical for ensuring safe operation. Currently, the science of predicting such events is based on prior experience, limited modeling or diagnostic tools and purely statistical approaches. Even though computational and experimental tools for studying combustion devices have vastly advanced in the last three decades, the analysis of such failure events has not been pursued widely. While the use of data for model development and calibration is being widely accepted, the extension to failure events introduces numerous challenges. In particular, the focus here is on so-called data-poor problems, where the cost of generating data is extremely high and is not easily amenable to existing computational and experimental approaches. Data-poor problems are particularly relevant when related to extreme events (also called anomalous events) that can lead to catastrophic failure of the system. It is argued that transient events that describe such failure can have different causal mechanisms. To develop the scientific inference process, a classification of such problems is used to determine specific modeling paths as well as computational tools needed. Research opportunities in the emerging field of extreme event prediction are highlighted in order to identify critical and immediate needs.

97 MATHEMATICS AND COMPUTING↗

VTK-m User's' Guide (V.1.7)

High-performance computing relies on ever finer threading. Advances in processor technology include ever greater numbers of cores, hyperthreading, accelerators with integrated blocks of cores, and special vectorized instructions, all of which require more software parallelism to achieve peak performance. Traditional visualization solutions cannot support this extreme level of concurrency. Extreme scale systems require a new programming model and a fundamental change in how we design algorithms. To address these issues we created VTK-m: the visualization toolkit for multi-/many-core architectures. VTK-m supports a number of algorithms and the ability to design further algorithms through a top-down design with an emphasis on extreme parallelism. VTK-m also provides support for finding and building links across topologies, making it possible to perform operations that determine manifold surfaces, interpolate generated values, and find adjacencies. Although VTK-m provides a simplified high-level interface for programming, its template-based code removes the overhead of abstraction. VTK-m simplifies the development of parallel scientific visualization algorithms by providing a framework of supporting functionality that allows developers to focus on visualization operations. Consider the listings in Figure 1.1 that compares the size of the implementation for the Marching Cubes algorithm in VTK-m with the equivalent reference implementation in the CUDA software development kit. Because VTK-m internally manages the parallel distribution of work and data, the VTK-m implementation is shorter and easier to maintain. Additionally, VTK-m provides data abstractions not provided by other libraries that make code written in VTK-m more versatile.This book includes contributions from the VTK-m community including the VTK-m development team and the user community.

97 MATHEMATICS AND COMPUTING↗

The VTK-m Users' Guide (V.1.9)

High-performance computing relies on ever finer threading. Advances in processor technology include ever greater numbers of cores, hyperthreading, accelerators with integrated blocks of cores, and special vectorized instructions, all of which require more software parallelism to achieve peak performance. Traditional visualization solutions cannot support this extreme level of concurrency. Extreme scale systems require a new programming model and a fundamental change in how we design algorithms. To address these issues we created VTK-m: the visualization toolkit for multi-/many-core architectures. VTK-m supports a number of algorithms and the ability to design further algorithms through a top-down design with an emphasis on extreme parallelism. VTK-m also provides support for finding and building links across topologies, making it possible to perform operations that determine manifold surfaces, interpolate generated values, and find adjacencies. Although VTK-m provides a simplified high-level interface for programming, its template-based code removes the overhead of abstraction. VTK-m simplifies the development of parallel scientific visualization algorithms by providing a framework of supporting functionality that allows developers to focus on visualization operations. Consider the listings in Figure 1.1 that compares the size of the implementation for the Marching Cubes algorithm in VTK-m with the equivalent reference implementation in the CUDA software development kit. Because VTK-m internally manages the parallel distribution of work and data, the VTK-m implementation is shorter and easier to maintain. Additionally, VTK-m provides data abstractions not provided by other libraries that make code written in VTK-m more versatile.

97 MATHEMATICS AND COMPUTING↗

Implementation of a Red-Black SOR CMFD Solver in MPACT

As part of the Consortium for Advanced Simulation of Light Water Reactors (CASL), the Virtual Environment for Reactor Applications (VERA) is being developed to provide high-fidelity multi-physics simulations of nuclear reactor cores. The MPACT code being developed collaboratively by Oak Ridge National Laboratory and the University of Michigan includes the primary deterministic neutron transport solver available within VERA. MPACT employs the 2D/1D method to solve three-dimensional problems, using 2D method of characteristics (MOC) radial transport solvers with 1D NEM-SP3 axial transport solvers, which are coupled using axial and radial transverse leakages. A 3D coarse mesh finite difference (CMFD) solver is used to provide accelerated convergence that is more stable. The Portable, Extensible Tool kit for Scientific Computation (PETSc) generalized minimal residual (GMRES) iterative solver with a block Jacobi preconditioner has been used to solve the CMFD linear systems. This work focused on the addition of a red-black successive over-relaxation (RBSOR) solver to reduce overall runtime by reducing time spent solving the CMFD linear systems. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Advancing the Predictability of Water Cycle Phenomena via the Application of AI to Model Ensemble Simulations and Observations

AI has the power to identify new pathways to extended predictability of the water cycle via its application to model ensembles together with accompanying observations. We discuss both scientific and technological aspects of this challenge, and address the parts of the MODEX approach involving “Model simulations, evaluation, analysis, and benchmarking” and “Identification of key knowledge gaps”. The widespread incorporation of AI into model analysis will significantly advance Earth system predictability and our predictive capabilities.

54 ENVIRONMENTAL SCIENCES↗

Bridging the time scale in exascale computing of chemical systems (Final Technical Report)

This report summarizes the work carried out with support of the United States Department of Energy under Award DE-SC0019441. The theme of this project was to develop and apply methods that allowed for the acceleration of atomistic calculations, particularly in challenging areas such as multiphase systems, electrified interfaces, uncertainty estimation, and applications requiring chemical accuracy, which tend to be applications where simulation time is severely bottlenecked by the computational time requirements. Much of the focus was on the application of emerging machine-learning methodologies, although a wide range of methodologies were employed. This report has two major sections. The first focuses on the methodological advances themselves. Within this part, we report a number of major advances, a few examples of which are described here. We report the first machine-learning scheme for the acceleration of electronically grand-canonical calculations (that is, those applicable to electrochemistry). We report new methods of performing transfer learning, in which physics-based priors can be used to provide predictions, often with uncertainty estimates, of images well outside of training sets; we also offer ways to fine-tune these transfer-learning models. We provide a new systematic means to generate and apply minimal training data sets to very large (10,000’s of atoms) systems, with only small training sets appropriate for electronic structure. We developed new methodologies to integrate surface vibrations into surface adsorption calculations. We made advances to the applicability of diffusion Monte Carlo methods to allow (learned) force prediction, finite-size error correction, and force-free means of searching for transition states. We integrated machine-learned atomistic predictions into mechanism generation codes. Additionally, we released new software including AmpTorch, a modernized version of our original atomistic machine-learning code Amp. The second part of this report focuses on the scientific applications that accompanied, and were often enabled by, the methodological advances described earlier. A few examples follow, but full details are in the individual chapters of the report. For example, we developed a general theory of phonon-induced friction on molecular adsorbates. We showed fundamentally how solvent influences the adsorption and desorption process and how it differs from the processes typically involved at the solid–gas interface, making aqueous-phase and electrocatalysis different from traditional thermocatalysis. We examined how metal–insulator and magnetic transitions can be probed, and accelerated exciton dynamics via Frenkel Hamiltonian parameters. We showed that the nearsighted force-training approach, developed within this project, can predict both the stability and reactivity of large nanoparticles, and can also lead to insights on catalyst coverage on binding energies and entropies. These applied studies, which generally integrated with our method development, allowed us to push forward the theoretical understanding of several reaction classes.

08 HYDROGEN↗

Demonstration of the Plant Fuel Reload Process Optimization for an Operating PWR

The United States (U.S.) nuclear industry is facing a strong challenge to maintain regulatory-required levels of safety while ensuring economic competitiveness to stay in business. Safety remains a key parameter for all aspects related to the operation of light water reactor (LWR) nuclear power plants (NPPs) and can be achieved more economically by using a risk-informed ecosystem such as that being developed by the Risk-Informed Systems Analysis (RISA) Pathway under the U.S. Department of Energy (DOE) Light Water Reactor Sustainability (LWRS) Program. The LWRS Program is promoting a wide range of research and development (R&D) activities with the goal to maximize both the safety and economically efficient performance of NPPs through improved scientific understanding, especially given that many plants are considering second license renewal. The RISA Pathway has two main goals: (1) the deployment of methodologies and technologies that enable better representation of safety margins and the factors that contribute to cost and safety; and (2) the development of advanced applications that enable cost-effective plant operation. This report summarizes the research outcomes in FY-2021, which the project progressed from the planning and methodology development phase to the early demonstration phase. The highlights of these activities are: (1) the development of a multi-objective optimization process using Genetic Algorithms (GAs); (2) the development and test of an approach for optimization process acceleration using artificial intelligence (AI) that significantly reduces the computational burden; (3) the demonstration of the fuel reload optimization framework for a generic pressurized water reactor (PWR); and (4) the demonstration of limiting design basis accident (DBA) scenarios for evaluation of the transition from deterministic to risk-informed approach for fuel reload optimization.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Rethinking Visual Analytics for Streaming Data Applications

In the age of data science, the use of interactive information visualization techniques has become increasingly ubiquitous. From online scientific journals to the New York Times graphics desk, the utility of interactive visualization for both storytelling and analysis has become ever more apparent. As these techniques have become more readily accessible, the appeal of combining interactive visualization with computational analysis continues to grow. Arising out of a need for scalable, human-driven analysis, primary objective of visual analytics systems is to capitalize on the complementary strengths of human and machine analysis, using interactive visualization as a medium for communication between the two. These systems leverage developments from the fields of information visualization, computer graphics, machine learning, and human-computer interaction to support insight generation in areas where purely computational analyses fall short. Over the past decade, visual analytics systems have generated remarkable advances in many historically challenging analytical contexts. These include areas such as modeling political systems [Crouser et al. 2012], detecting financial fraud [Chang et al. 2008], and cybersecurity [Harrison et al. 2012]. In each of these contexts, domain expertise and human intuition is a necessary component of the analysis. This intuition is essential to building trust in the analytical products, as well as supporting the translation of evidence into actionable insight. In addition, each of these examples also highlights the need for scalable analysis. In each case, it is infeasible for a human analyst to manually assess the raw information unaided, and the communication overhead to divide the task between a large number of analysts makes simple parallelism intractable. Regardless of the domain, visual analytics tools strive to optimize the allocation of human analytical resources, and to streamline the sensemaking process on data that is massive, complex, incomplete, and uncertain in scenarios requiring human judgment.

97 MATHEMATICS AND COMPUTING↗