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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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Presentation to students from the University of Arizona college of Mathematical Sciences on industry job skills relevant to math, data science, and statistics.
The recent arrival of the Frontier Supercomputer at Oak Ridge National Laboratory officially marked the dawn of the exascale computing era. Its successful deployment coincided with the culmination of the U.S. Department of Energy Exascale Computing Project (ECP), an ambitious, complex, and risky research and development effort that integrated contributions from a broad and diverse subset of the high-performance computing community. The success of ECP will ultimately be judged by the scientific and engineering advances that it enabled. In conclusion, this Special Issue is focused on showcasing early successes in the use of exascale resources to enable breakthroughs in key areas of science in engineering.
For centuries, flow visualization has been the art of making fluid motion visible in physical and biological systems. Although such flow patterns can be, in principle, described by the Navier-Stokes equations, extracting the velocity and pressure fields directly from the images is challenging. We addressed this problem by developing hidden fluid mechanics (HFM), a physics-informed deep-learning framework capable of encoding the Navier-Stokes equations into the neural networks while being agnostic to the geometry or the initial and boundary conditions. We demonstrate HFM for several physical and biomedical problems by extracting quantitative information for which direct measurements may not be possible.
SDP-3-A general purpose stored program computer designed for small scientific spacecraft onboard data system, noting computerized simulation
Data-intensive research in seismology is experiencing a recent boom, driven in part by large volumes of available data and advances in the growing field of data science. However, there are significant barriers to processing large data volumes, such as long retrieval times from data repositories, complex data management, and limited computational resources. New tools and platforms have reduced the barriers to entry for scientific cluster computing, including the maturation of the commercial cloud as an accessible instrument for research. Here, we build a customized research cluster in the cloud to test a new workflow for large-scale seismic analysis, in which data are processed as a stream (retrieved on-the-fly and acted upon without storing), with data from the Incorporated Research Institutions for Seismology Data Management Center. We use this workflow to deploy a spectral peak detection algorithm over 5.6 TB of compressed continuous seismic data from 2074 stations of the USArray Transportable Array EarthScope network. Using a 50-node cluster in the cloud, we completed the noise survey in 80 hr, with an average data throughput of 1.7 GB per minute. By varying cluster sizes, we find the scaling of our analysis to be sublinear, due to a combination of algorithmic limitations and data center response times. The cloud-based streaming workflow represents an order-of-magnitude increase in acquisition and processing speed compared to a traditional download-store-process workflow, and offers the additional benefits of employing a flexible, accessible, and widely used computing architecture. It is limited, however, due to its reliance on Internet transfer speeds and data center service capacity, and may not work well for repeated analyses or those for which even higher data throughputs are needed. These research applications will require a new class of cloud-native approaches in which both data and analysis are in the cloud.
This work was performed by Virginia Tech in collaboration with multiple institutions led by Los Alamos National Laboratory as a part of the Tokamak Disruption Simulation SciDAC (Scientific Discovery through Advanced Computing) project supported jointly by the Department of Energy Office of Science and Ad- vanced Scientific Computing Research. This report summarizes Virginia Tech’s contributions to the Sci- DAC project. Virginia Tech researchers (presently University of Washington researchers) focused on the fundamental role of plasma-material interaction on transport, which could then have macroscopic effects on simulations of tokamak disruptions. The plasma sheath, which regulates plasma particle and energy fluxes to the wall, is an essential component in the study of plasma-material interaction (PMI). Understanding sheath theory by accounting for finite sheath thickness and transport in the vicinity of the sheath entrance can sig- nificantly modify typical assumptions that are made in the Bohm speed analysis, where the Bohm speed provides the lower bound of the plasma exit flow speed. Our work provides a modified Bohm speed formu- lation that accounts for the critical role of transport and for applications that are away from the asymptotic limits that are typically assumed.
In high energy physics (HEP), analysis metadata comes in many forms—from theoretical cross-sections, to calibration corrections, to details about file processing. Correctly applying metadata is a crucial and often time-consuming step in an analysis, but designing analysis metadata systems has historically received little direct attention. Among other considerations, an ideal metadata tool should be easy to use by new analysers, should scale to large data volumes and diverse processing paradigms, and should enable future analysis reinterpretation. This document, which is the product of community discussions organised by the HEP Software Foundation, categorises types of metadata by scope and format and gives examples of current metadata solutions. Important design considerations for metadata systems, including sociological factors, analysis preservation efforts, and technical factors, are discussed. A list of best practices and technical requirements for future analysis metadata systems is presented. These best practices could guide the development of a future cross-experimental effort for analysis metadata tools.
We develop methods for investigating protein drift-diffusion dynamics in heterogeneous cell membranes and the roles played by geometry, diffusion, chemical kinetics, and phase separation. Our hybrid stochastic numerical methods combine discrete particle descriptions with continuum-level models for tracking the individual protein drift-diffusion dynamics when coupled to continuum fields. We show how our approaches can be used to investigate phenomena motivated by protein kinetics within dendritic spines. The spine geometry is hypothesized to play an important biological role regulating synaptic strength, protein kinetics, and self-assembly of clusters. We perform simulation studies for model spine geometries varying the neck size to investigate how phase-separation and protein organization is influenced by different shapes. We also show how our methods can be used to study the roles of geometry in reaction-diffusion systems including Turing instabilities. Furthermore, our methods provide general approaches for investigating protein kinetics and drift-diffusion dynamics within curved membrane structures.
At the National Renewable Energy Laboratory (NREL)—a U.S. Department of Energy laboratory—computational science, high-performance computing, applied mathematics, advanced computer science, visualization, and data play a pivotal role in advancing energy abundance, affordability, security, and reliability. From fundamental scientifc discovery to systems engineering and analysis, NREL researchers tackle market-relevant challenges to develop solutions for an independent energy system that is reliable, resilient and secure. Collaborative partnerships with industry, government, and academia ensure that our research remains cutting edge, impactful, applicable, and aligned with real-world energy needs. This special issue of Computing in Science & Engineering highlights exemplary NREL projects where computational tools and methodologies drive discovery and accelerate innovation in scalable and integrated energy systems. The featured articles explore the role of computational modeling, high-performance computing, generative AI, and adaptive computing in advancing independent energy solutions, optimizing sustainability research, and enhancing decision-making for energy solutions using a broad mix of energy technologies. Here, these contributions demonstrate how NREL’s computational research bridges the gap between theoretical advancements and practical implementation, emphasizing interdisciplinary collaboration and a commitment to innovation, with a focus on translating computational excellence into real-world impact, thus accelerate progress toward national energy goals. By showcasing cutting-edge research at the intersection of computational science and energy systems, this issue aims to inspire and inform researchers, practitioners, and policymakers dedicated to shaping a more reliable energy future.
This Cooperative Research and Development Agreement (CRADA) between Oak Ridge National Laboratory (ORNL) and General Electric (GE) investigated methods for reducing the size of large computational fluid dynamics (CFD) simulation datasets using scientific data compression techniques. The work focused on adapting the MultiGrid Adaptive Reduction of Data (MGARD) compression framework and integrating it with high-performance I/O and visualization tools used in CFD workflows. MGARD uses hierarchical multilevel decomposition to enable error-controlled compression of floating-point scientific data while preserving quantities of interest. During the project, MGARD compression was integrated with the ADIOS I/O framework and visualization tools such as ParaView to enable efficient storage, transfer, and analysis of simulation data. The collaboration also explored approaches for improving compression performance for CFD data defined on unstructured meshes. Results demonstrate that scientific data compression can significantly reduce storage requirements and improve data management for large-scale CFD simulations.
This report highlights a subset of accomplishments including projects that were completed in FY 2020 by researchers using Idaho National Laboratory's High-Performance Computing (HPC) resources.
Many scientific phenomena are studied using computer experiments consisting of multiple runs of a computer model while varying the input settings. Gaussian processes (GPs) are a popular tool for the analysis of computer experiments, enabling interpolation between input settings, but direct GP inference is computationally infeasible for large datasets. We adapt and extend a powerful class of GP methods from spatial statistics to enable the scalable analysis and emulation of large computer experiments. Specifically, we apply Vecchia’s ordered conditional approximation in a transformed input space, with each input scaled according to how strongly it relates to the computer-model response. The scaling is learned from the data by estimating parameters in the GP covariance function using Fisher scoring. Our methods are highly scalable, enabling estimation, joint prediction, and simulation in near-linear time in the number of model runs. In several numerical examples, our approach substantially outperformed existing methods.
This white paper presents the current status of the R&D for Analysis Facilities (AFs) and attempts to summarize the views on the future direction of these facilities. These views have been collected through the High Energy Physics (HEP) Software Foundation’s (HSF) Analysis Facilities forum (HSF Analysis Facilities Forum), established in March 2022, the Analysis Ecosystems II workshop (Analysis Ecosystems Workshop II), that took place in May 2022, and the WLCG/HSF pre-CHEP workshop (WLCG–HSF pre-CHEP Workshop), that took place in May 2023. The paper attempts to cover all the aspects of an analysis facility.
We present a novel method for graph partitioning, based on reinforcement learning and graph convolutional neural networks. Our approach is to recursively partition coarser representations of a given graph. The neural network is implemented using SAGE graph convolution layers, and trained using an advantage actor critic (A2C) agent. We present two variants, one for finding an edge separator that minimizes the normalized cut or quotient cut, and one that finds a small vertex separator. The vertex separators are then used to construct a nested dissection ordering to permute a sparse matrix so that its triangular factorization will incur less fill-in. The partitioning quality is compared with partitions obtained using METIS and SCOTCH, and the nested dissection ordering is evaluated in the sparse solver SuperLU. Our results show that the proposed method achieves similar partitioning quality as METIS and SCOTCH. Furthermore, the method generalizes across different classes of graphs, and works well on a variety of graphs from the SuiteSparse sparse matrix collection.
Poor data integration and governance continue to plague complex engineering projects, resulting in missed cost, schedule, and performance targets. Departments operate in isolated systems with manual data exchange, creating fragmented information that compounds errors and leads to significant delays and cost overruns. The DeepLynx ecosystem addresses these challenges through an open-source, modular data management platform that transforms fragmented project data into an integrated digital thread. Built on a federated microservice architecture, the ecosystem comprises seven specialized tools centered around DeepLynx Nexus, a unified data catalog with hierarchical organization and graph-based navigation capabilities. The ecosystem includes: DeepLynx Stream for real-time timeseries data ingestion from industrial sources; DeepLynx Ingest for governed data uploads with formal review workflows; DeepLynx Lattice for ontology-based entity and relationship extraction; DeepLynx Run for workflow orchestration and secure AI/ML compute; DeepLynx Visualize for 3D digital twin visualization; and DeepLynx Insight for AI-assisted document analysis with traceable, grounded responses. Deployable in cloud, on-premise, or hybrid environments using containerized Docker applications and Helm charts, the DeepLynx ecosystem provides flexible infrastructure that adapts to organizational requirements. By consolidating project data into a unified data lake with role-based access controls and OAuth2 authentication, DeepLynx enables digital thread and digital twin capabilities that improve decision-making, reduce risk, and support complex engineering workflows throughout the project lifecycle.
We develop coarse-grained particle approaches for studying the elastic mechanics of vesicles with heterogeneous membranes having phase-separated domains. We perform simulations both of passive shape fluctuations and of active systems where vesicles are subjected to compression between two plates or subjected to insertion into narrow channels. Analysis methods are developed for mapping particle configurations to continuum fields with spherical harmonics representations. Heterogeneous vesicles are found to exhibit rich behaviors where the heterogeneity can amplify surface two-point correlations, reduce resistance during compression, and augment vesicle transport times in channels. The developed methods provide general approaches for characterizing the mechanics of coarse-grained heterogeneous systems taking into account the roles of thermal fluctuations, geometry, and phase separation.
Increasingly powerful and affordable computing has revolutionized scientific and scholarly discovery across a broad range of fields. Computing relies on software, which has been rapidly growing in scope, diversity, and complexity. At the same time, the methods, processes, and tools used to produce and utilize this essential software are often ad hoc, and the study and improvement of them are often done without the benefit of direct funding or prioritization. Consequently, concerns are growing about the productivity of the developers and users of scientific software, its sustainability, and the trustworthiness of the results that it produces. Increased investment, especially in the characterization and improvement of how scientific software is developed and used, is important for sustaining and improving the impact of software as the scope and complexity of scientific efforts expand. Without this investment, we face the risk of diminishing returns on our software investments because the demands for increased functionality, usability, reliability, and more will not be sufficiently met. The US Department of Energy Office of Science (DOE/SC) is at the forefront of modern software-enabled scientific discovery across numerous areas of computational, experimental, and observational science, including major investments in national user facilities that support these activities. For many years, DOE/SC software investments have provided tremendous value to the scientific community. We want to continue and further improve the value of DOE/SC software efforts by using a scientific approach to understanding and improving how scientific software is developed and used. In December 2021, the DOE/SC Office of Advanced Scientific Computing Research (ASCR) convened a workshop on basic research needs for the Science of Scientific-Software Development and Use (SSSDU). Through keynote presentations, lightning talks, and breakout groups, which built on insights from 124 pre-workshop position papers, participants discussed the current practice of software development, maintenance, evolution, and use, and considered how the scientific method could be used to examine these practices and develop more evidence-based approaches to enhance the impact of software and computing on all areas of science. Workshop participants identified three priority research directions (PRDs) and three important crosscutting themes that center on the following overarching insight: Software has become an essential part of modern science, impacting discoveries, policy, and technological development. To maintain and improve confidence in science delivered via software, we must improve the processes and tools that help us create and use software, and this enhancement requires a deep understanding of the diverse array of teams and individuals doing the work.
Results are reported of the first experiments for a computer conference management information system at the National Aeronautics and Space Administration. Between August 1975 and March 1976, two NASA projects with geographically separated participants (NASA scientists) used the PLANET computer conferencing system for portions of their work. The first project was a technology assessment of future transportation systems. The second project involved experiments with the Communication Technology Satellite. As part of this project, pre- and postlaunch operations were discussed in a computer conference. These conferences also provided the context for an analysis of the cost of computer conferencing. In particular, six cost components were identified: (1) terminal equipment, (2) communication with a network port, (3) network connection, (4) computer utilization, (5) data storage and (6) administrative overhead.