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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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At least 631 records · Page 35

Utilizing Gamma Signals to Find Optimal Uranium Wells

Uranium is a very important resource when using nuclear power. Only a small fraction of the uranium we use in the US is domestically sourced. Our goal is to effectively find and mine uranium in a way that is generally accurate and not difficult. Using computer science and machine learning, we want to automate a reasoning system that geologists use to analyze where the uranium ore bodies are. Presenting a general explanation of the goals and impacts of this project for the High School Intern showcase.

58 - GEOSCIENCES↗

Improving Ligand Geometry in Protein Data Bank Structures Computationally

Information about the three‐dimensional structures of complex biological molecules is an indispensable research tool for many fields of study, including biology, chemistry, pharmacology, and computer science. The Protein Data Bank (PDB) is an public digital archive providing access to structures of nucleic acids, proteins, and large macromolecular machines determined experimentally by X‐ray crystallography, nuclear magnetic resonance (NMR) spectroscopy, and 3‐dimensional electron microscopy (3DEM). PDB structures undergo validation for structural plausibility upon their deposition into the PDB using the program Mogul, which cross references each deposited structure against similar data in the Cambridge Structural Database (CSD). Ligands associated with PDB structures are a common source of structural inaccuracy. In this study, a programmatic pipeline was developed to determine if ligand geometric accuracy could be improved using known computational tools. Ligands with dubious geometry were identified through a Python mining code. A sample set of the identified structures was remodeled into minimum energy conformations using the molecular dynamics program AMBER and then fit to the original experimental density maps using the molecular modeling program Coot. The refined models were compared to the original models in the PDB as well as to similar structures in the CSD using the deposition statistical validation server. Preliminary results suggest that the pipeline effectively identifies and improves ligand structures that possess inaccurate geometry. This method can be used to evaluate and improve the accuracy of specific ligands in structures both archived and pending deposition. Support or Funding Information This work was supported by an NSF REU and the RCSB PDB [NSF (DBI‐1338415), NIH, and DOE.] This abstract is from the Experimental Biology 2019 Meeting. There is no full text article associated with this abstract published in The FASEB Journal .

Miller, Beck↗

Electronic and chemical state of aluminum from the single- (K) and double-electron excitation (KL II&III , KL I ) x-ray absorption near-edge spectra of α-alumina, sodium aluminate, aqueous Al³⁺•(H₂O)₆, and aqueous Al(OH)₄⁻

We probe, at high energy resolution, the double electron excitation (KL II&II ) x-ray absorption region that lies approximately 115 eV above the main Al K-edge (1566 eV) of α-alumina and sodium aluminate. The two solid standards, α-alumina (octahedral) and sodium aluminate (tetrahedral) are compared to aqueous species that have the same Al coordination symmetries, Al³⁺•6H₂O (octahedral) and Al(OH)₄⁻ (tetrahedral). For the octahedral species, the edge height of the KL II&III -edge is approximately 10% of the main K-edge however the edge height is much weaker (3% of K-edge height) for Al species with tetrahedral symmetry. For the α-alumina and aqueous Al³⁺•6H₂O the KL II&III spectra contain white line features and extended absorption fine structure (EXAFS) that mimics the K-edge spectra. The KL II&III -edge feature interferes with an important region of the extended-XAFS region of the spectra for the K-edge of the crystalline and aqueous standards. The K-edge spectra and K-edge positions are predicted using time-dependent density functional theory (TDDFT). The TDDFT calculations for the K-edge XANES spectra reproduce the observed transitions in the experimental spectra of the four Al species. The KL II&III and KL I onsets and their corresponding chemical shifts for the four standards are estimated using the delta self-consistent field (ΔSCF) method. Research by JLF, NG, EJB, AV, TDS was supported by U.S. Department of Energy’s (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. NG thanks Amity Andersen for help with the α-Al₂O₃ and tetrahedral sodium aluminate (NaAlO₂) clusters. All the calculations were performed using the Molecular Science Computing Capability at EMSL, a national scientific user facility sponsored by the U.S. Department of Energy’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is a multi-program national laboratory operated for DOE by Battelle under Contract # AC05-76RL01830.

aluminum↗

Computer code for scattering from impedance bodies of revolution. Part 3: Surface impedance with s and phi variation. Analytical and numerical results

The third phase of the development of the computer codes for scattering by coated bodies that has been part of an ongoing effort in the Electromagnetics Laboratory of the Electrical Engineering and Computer Science Department at the University of Illinois at Chicago is described. The work reported discusses the analytical and numerical results for the scattering of an obliquely incident plane wave by impedance bodies of revolution with phi variation of the surface impedance. Integral equation formulation of the problem is considered. All three types of integral equations, electric field, magnetic field, and combined field, are considered. These equations are solved numerically via the method of moments with parametric elements. Both TE and TM polarization of the incident plane wave are considered. The surface impedance is allowed to vary along both the profile of the scatterer and in the phi direction. Computer code developed for this purpose determines the electric surface current as well as the bistatic radar cross section. The results obtained with this code were validated by comparing the results with available results for specific scatterers such as the perfectly conducting sphere. Results for the cone-sphere and cone-cylinder-sphere for the case of an axially incident plane were validated by comparing the results with the results with those obtained in the first phase of this project. Results for body of revolution scatterers with an abrupt change in the surface impedance along both the profile of the scatterer and the phi direction are presented.

Uslenghi, Piergiorgio L. E.↗

CERT TST November 2016 Visit Summary

The dozen plus presentations covered the span of the Center’s activities, including experimental progress, simulations of the experiments (both for calibration and validation), UQ analysis, nuclear data impacts, status of simulation codes, methods development, computational science progress, and plans for upcoming priorities. All three institutions comprising the Center (Texas A&M, University of Colorado Boulder, and Simon Fraser University) were represented. Center-supported students not only gave two of the oral presentations, but also highlighted their research in a number of excellent posters.

97 MATHEMATICS AND COMPUTING↗

Research Directions for Cyber Experimentation: Workshop Discussion Analysis.

Sandia National Laboratories hosted a workshop on August 11, 2017 entitled "Research Directions for Cyber Experimentation," which focused on identifying and addressing research gaps within the field of cyber experimentation , particularly emulation testbeds . This report mainly documents the discussion toward the end of the workshop, which included research gaps such as developing a sustainable research infrastructure, exp anding cyber experimentation, and making the field more accessible to subject matter experts who may not have a background in computer science . Other gaps include methodologies for rigorous experimentation, validation, and uncertainty quantification, which , if addressed, also have the potential to bridge the gap between cyber experimentation and cyber engineering. Workshop attendees presented various ways to overcome these research gaps, however the main conclusion for overcoming these gaps is better commun ication through increased workshops, conferences, email lists, and slack chann els, among other opportunities.

97 MATHEMATICS AND COMPUTING↗

A Summary of Advances in Document Summarization from 2023-2024

In computer science, Document Summarization is the task of condensing some quantity of text and related content through automated means. In this document, we review recent literature in text summarization. “Hybrid” extractive-abstractive approaches continue to be explored. Some of the latest efforts have also sought to enable users to adjust summaries with queries or other structure and begun to test reinforcement-learning style agentic LLM-based solutions.

97 MATHEMATICS AND COMPUTING↗

CEA/DAM - CEA/DEN - LANL - IAEA - IPHC Collaboration Meeting on Nuclear Data, Nuclear Reaction Theories, and Machine Learning (Summary Report)

Dupuis hosted our biennial CEA/NNSA collaboration meeting, and Kawano and Lovell of LANL and Tamagno of CEA/DEN (Cadarache) visited CEA/DAM to discuss current issues and further developments in nuclear reaction modeling, nuclear data evaluation, and relevant programs of modern computer science, especially the machine learning technology. The discussions included topics of our common interest such as neutron inelastic scattering, capture, and fission, with particular emphasis on the actinide nuclear data evaluations. We report briefly the summary of our discussions. We also had a half-day video meeting with Capote of IAEA and Kerveno of IPHC to discuss nuclear reactions on actinides.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Extended Duration: The SIRIUS 21 Crew Perspective

The SIRIUS (Scientific International Research In a Unique terrestrial Station) missions represent a collaborative effort between NASA and Russia’s Institute for Biomedical Problems (IBMP) to conduct a series of long duration isolation and confinement spaceflight analog missions. Three missions of 17-day, 4-month, and 8-month duration (SIRIUS 17, 19, and 21) have been completed at IBMP’s Ground-Based Experimental Complex / Nazemnyy eksperimental'nyy kompleks (NEK) in Moscow, Russia. The international SIRIUS 21 crew comprising representatives from the United States, United Arab Emirates and Russia recently completed the 8-month analog lunar mission. The extended duration mission included simulated lunar transit, orbital, and surface operations with corresponding deep space communication delay, during which the crew participated in nearly 70 studies, eight of which were sponsored by NASA’s Human Research Program. The studies examined the effect of isolation and confinement on the behavioral health of research subjects, and investigated medical countermeasures, team performance, crew dynamics, crew autonomy, food system risks, consequences of confinement and associated physiological stressors. SIRIUS 21 crewmembers also participated in operational tasks such as Rover and CubeSat assembly, simulated lunar sample assessment, VR activities, robotic arm training, environmental systems monitoring, exercise, greenhouse maintenance and 3D printing. Communication with Mission Control was limited to 30-minute periods every two hours. Since access to the internet and email was restricted, simulated ground support provided the Crew’s primary source of daily news and mission information. This panel discussion will include presentations from the US SIRIUS 21 crewmembers – William Brown and Ashley Kowalski – about their experience participating in the mission and science. A facilitated question and answer session will follow with attendees encouraged to ask questions and join in discussion with the SIRIUS 21 crewmembers about their experiences. William Brown came to SIRIUS 21 with experience spread across multiple industries, including the military, defense contracting, healthcare consulting, software engineering, and logistics. He has lived in the Middle East, Central Asia, and Russia. A former Boren Scholar, Brown is fluent in Russian. He holds a Master of International Business degree from the University of South Carolina’s Darla Moore School of Business. Prior to that, he earned a bachelor’s degree in Russian language, literature, and culture from the University of South Carolina. There, he also completed additional undergraduate coursework in computer science. Ashley Kowalski is a Project Leader in The Aerospace Corporation’s International Partnerships Department, where she works with, represents, and provides technical support to the the U.S. Space Force Space Systems Command International Affairs (SSC/IA) office. Through her numerous national and international assignments (Russia, China, and Germany), she has worked on topics related to international space systems, national security space systems, civil systems (including human spaceflight and civil launch projects), space policy, satellite industry analysis, and satellite manufacturing start-ups. She is proficient in Russian and German, and fluent in Polish. Kowalski received her Bachelor of Science and Master of Science degrees in mechanical and aerospace engineering from George Washington University in 2011 and 2012, respectively.

S. E. Whiting↗

A multiresolution adaptive wavelet method for nonlinear partial differential equations

We report the multiscale complexity of modern problems in computational science and engineering can prohibit the use of traditional numerical methods in multi-dimensional simulations. Therefore, novel algorithms are required in these situations to solve partial differential equations (PDEs) with features evolving on a wide range of spatial and temporal scales. To meet these challenges, we present a multiresolution wavelet algorithm to solve PDEs with significant data compression and explicit error control. We discretize in space by projecting fields and spatial derivative operators onto wavelet basis functions. We provide error estimates for the wavelet representation of fields and their derivatives. Then, our estimates are used to construct a sparse multiresolution discretization which guarantees the prescribed accuracy. Additionally, we embed a predictor-corrector procedure within the temporal integration to dynamically adapt the computational grid and maintain the accuracy of the solution of the PDE as it evolves. We present examples to highlight the accuracy and adaptivity of our approach.

97 MATHEMATICS AND COMPUTING↗

In Situ Indexing and Query Processing of AMR Data

We have developed the first, holistic, Adaptive Mesh Refinement (AMR) capable, in situ query framework to ensure the tractability of the current- and next-generation AMR simulation analysis on the path to extreme scale. We have addressed key issues pertaining to in situ analysis, memory hierarchy, generalized parallel indexing, index-compression, and real-time access pattern detection. We have published the following research papers in high profile peer reviewed computer science conferences: (a) Parallel In Situ Detection of Connected Components in Adaptive Mesh Refinement Data; (b) AMR-aware In Situ Indexing and Scalable Querying; (c) Pattern-driven dynamic data layout optimization; (d) In situ Storage Layout Optimization for AMR Spatio-temporal Read Accesses; (e) AMRZone: A Runtime AMR Data Sharing Framework for Scientific Applications; (f) Exploring Memory Hierarchy and Network Topology for Runtime AMR Data Sharing Across Scientific Applications.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Merging Intelligent Systems Technologies with CFD Analysis Strategies: Prototype Development at NASA Ames

A collaborative team of researchers from fields of Computational Fluid Dynamics (CFD), fluid physics, computer architectures, and computer science and knowledge engineering have begun work on a prototype system that addresses several of industry's concerns in using NASA-developed CFD codes as part of the design cycle. A major problem exists in the application of CFD technologies within the aeronautics design cycle due primarily to misunderstandings in the ranges of applicability of the various solver codes or turbulence models. Features that arise during the CFD solution process need to be discriminated and recognized as actual flow features with physical support in the geometry and flow conditions of the problem being solved, or as numerical or non-physical errors arising from mis-application of solver code and its parameters, gridding strategies, or discretization. interpolations. The fundamental concept is to develop an intelligent computational system that can accept the engineer's definition of the problem and construct an optimal CFD solution. To do this requires capturing both the knowledge of how to apply the various CFD tools and how to adapt the application of those tools to flow structures as they evolve during the flow simulation. Embedded within this adaptive system approach is the additional desire to automatically identify and quantify the quality of resolution of the pertinent flow structures, be they genuine or error-induced, and then to adjust the solution strategy accordingly. This paper discusses the status of that prototyping effort.

Thompson, David E.↗

MFANS 2024 - Formally Proving Characteristics of Cyber-Physical Systems

Cyber-physical systems (CPS) are engineered systems that rely on the smooth integration of computational algorithms and physical elements. This integration presents new challenges for verifying that systems will behave as expected. The goal of this presentation is to present current challenges and potential solutions for the formal verification of cyber-physical systems. For cyber systems, formal methods refer to systematically rigorous mathematical techniques employed in the specification, development, analysis, and verification of both software and hardware systems. Recent advancements in computer science have yielded sophisticated tools specifically designed to address challenges associated with formal methods in complex systems. These tools leverage various foundational concepts such as logic, formal languages, program semantics, type systems, type theory, and automata theory. A notable achievement in the application of formal methods is the seL4 microkernel, claimed to be the first general-purpose operating-system kernel to be verified. Its proof implies the absence of bugs and guarantees that the kernel meets specifications. For physical systems, dynamic and control theory has a history of using rigorous analytic techniques to prove functional correctness. Lyapunov, optimal, classical, modern, and robust control theories all provide rigorous mathematical methods both to analyze system performance and to design controller that can be guaranteed to meet certain objectives. Recent computational techniques like level set theory and reachability analysis provide assertions that a system's state will avoid unsafe regions. Even though success has been independently achieved for cyber systems and physical systems, the integration of such systems creates new challenges. In particular, there is an obvious discrepancy between finite-state machines and infinite-state systems, resulting in different approaches for modeling and analyzing these system. While it is possible to simulate hybrid systems, this provides only a demonstration of a performance and not proof. For hybrid systems, current formal methods and system analysis approaches typically require a workarounds to work on hybrid systems like CPS. This paper will outline the state of the art and limits of current practice for formally verifying CPS and will identify possible research directions that require attention.

97 MATHEMATICS AND COMPUTING↗

Cabana: A Performance Portable Library for Particle-Based Simulations

Particle-based simulations are ubiquitous throughout many fields of computational science and engineering, spanning the atomistic level with molecular dynamics (MD), to mesoscale particle-in-cell (PIC) simulations for solid mechanics, device-scale modeling with PIC methods for plasma physics, and massive N-body cosmology simulations of galaxy structures, with many other methods in between (Hockney & Eastwood, 1989). While these methods use particles to represent significantly different entities with completely different physical models, many low-level details are shared including performant algorithms for short- and/or long-range particle interactions, multi-node particle communication patterns, and other data management tasks such as particle sorting and neighbor list construction. Cabana is a performance portable library for particle-based simulations, developed as part of the Co-Design Center for Particle Applications (CoPA) within the Exascale Computing Project (ECP) (Alexander et al., 2020). The CoPA project and its full development scope, including ECP partner applications, algorithm development, and similar software libraries for quantum MD, is described in (Mniszewski et al., 2021). Cabana uses the Kokkos library for on-node parallelism (Edwards et al., 2014; Trott et al., 2022), enabling simulation on multi-core CPU and GPU architectures, and MPI for GPU-aware, multi-node communication. Cabana provides particle simulation capabilities on almost all current Kokkos backends, including serial execution, OpenMP (including OpenMP-Target for GPUs), CUDA (NVIDIA GPUs), HIP (AMD GPUs), and SYCL (Intel GPUs), providing a clear path for the coming generation of accelerator-based exascale hardware. Cabana builds on Kokkos by providing new particle data structures and particle algorithms resulting in a similar execution policy-based, node-level programming model that is intended to be used in addition to the core Kokkos library within an application. Cabana is designed as an application and physics agnostic, but particle-specific toolkit which can either be used to generate a new application, or to be used as needed in existing applications at various levels of invasiveness including through interfaces that wrap user memory in existing data structures.

97 MATHEMATICS AND COMPUTING↗

PANTHER. Pattern ANalytics To support High-performance Exploitation and Reasoning.

Sandia has approached the analysis of big datasets with an integrated methodology that uses computer science, image processing, and human factors to exploit critical patterns and relationships in large datasets despite the variety and rapidity of information. The work is part of a three-year LDRD Grand Challenge called PANTHER (Pattern ANalytics To support High-performance Exploitation and Reasoning). To maximize data analysis capability, Sandia pursued scientific advances across three key technical domains: (1) geospatial-temporal feature extraction via image segmentation and classification; (2) geospatial-temporal analysis capabilities tailored to identify and process new signatures more efficiently; and (3) domain- relevant models of human perception and cognition informing the design of analytic systems. Our integrated results include advances in geographical information systems (GIS) in which we discover activity patterns in noisy, spatial-temporal datasets using geospatial-temporal semantic graphs. We employed computational geometry and machine learning to allow us to extract and predict spatial-temporal patterns and outliers from large aircraft and maritime trajectory datasets. We automatically extracted static and ephemeral features from real, noisy synthetic aperture radar imagery for ingestion into a geospatial-temporal semantic graph. We worked with analysts and investigated analytic workflows to (1) determine how experiential knowledge evolves and is deployed in high-demand, high-throughput visual search workflows, and (2) better understand visual search performance and attention. Through PANTHER, Sandia's fundamental rethinking of key aspects of geospatial data analysis permits the extraction of much richer information from large amounts of data. The project results enable analysts to examine mountains of historical and current data that would otherwise go untouched, while also gaining meaningful, measurable, and defensible insights into overlooked relationships and patterns. The capability is directly relevant to the nation's nonproliferation remote-sensing activities and has broad national security applications for military and intelligence- gathering organizations.

58 GEOSCIENCES↗

College Bound with the Office of Educational Programs

The Educational Programs Office at NASA Glenn Research Center hosts a variety of programs that takes on the hard task of getting students of all ages interested in pursuing careers in science, mathematics, and engineering. To help assist students along the way there are many programs to participate in such as: the explorers, shadowing opportunities, and paid internships. The Educational Programs Office not only creates learning opportunities for students, they also host workshops to help educators enhance their knowledge these fields. This summer I assisted Marie Borowski in the Educational Programs Office with the Tennessee State University College Bound Program. The Tennessee state University College Bound Program is an intensive two-week summer academic workshop designed to introduce minority students to the profession of engineering. NASA Glenn Research Center sent forty dedicated students on a bus to Nashville, Tennessee to experience college life as a whole. At the college the students day consisted of a math class, aeronautics, ACT/SAT preparation, writing and research, African American Culture, computer science, and study sessions. The students also went on educational field trips to the Fisk Museum, the Space and Rocket Center, and the Parthenon Museum. On the last day of the program the students competed in an oratorical contest where the students made a Powerpoint presentation on the class that they enjoyed the most. There were many processes that had to be put into action for the college bound program to run smoothly. The process started in early January with the preparation of applications. Once prepared, the applications were then sent to schools and past participants in hopes of receiving a well-qualified pool of applicants. Once the applications were received, a prescreening is done which ensures all of the information is complete. Then, they are reviewed by a panel, using a rubric to evaluate them, and the semifinalists are then selected. Interviews are held with the students and their parents had to be interviewed by a panel of judges and graded on a rubric. The scores were added up and the forty students were selected. My job this summer was getting the students ready to leave for Tennessee. My job consisted of working very closely with my mentor, Marie Borowski, compile the student data to provide it to the chaperones, TSU records, and NASA records. I learned about the vital communication between the NASA and the TSU program managers. After all the planning was done and the program had begun I had a chance to fly to Tennessee for six days to observe the students daily activities. The students had adjusted very well to the intense schedule, and seemed very enthusiastic about the activities to follow. The whole group was very attentive and enthusiastic program be longer. My goals for the summer were all met. I wanted to learn and retain all the information I possibly could on the job I was given. I was very happy with the end result.

Neal, Brittany D.↗

Exploring Asynchronous Many-Task Runtime Systems toward Extreme Scales

Major exascale computing reports indicate a number of software challenges to meet the dramatic change of system architectures in near future. While several-orders-of-magnitude increase in parallelism is the most commonly cited of those, hurdles also include performance heterogeneity of compute nodes across the system, increased imbalance between computational capacity and I/O capabilities, frequent system interrupts, and complex hardware architectures. Asynchronous task-parallel programming models show a great promise in addressing these issues, but are not yet fully understood nor developed su ciently for computational science and engineering application codes. We address these knowledge gaps through quantitative and qualitative exploration of leading candidate solutions in the context of engineering applications at Sandia. In this poster, we evaluate MiniAero code ported to three leading candidate programming models (Charm++, Legion and UINTAH) to examine the feasibility of these models that permits insertion of new programming model elements into an existing code base.

97 MATHEMATICS AND COMPUTING↗

Exabiome: Advancing Microbial Science through Exascale Computing

The Exabiome project seeks to improve the understanding of microbiomes through the development of methods for accelerating metagenomic science using exascale computing. This article gives an overview of scientific impact of the three components of the project: metagenome assembly, protein family detection, and comparative analysis of metagenomes. Exabiome developed MetaHipMer, the only metagenome assembler capable of scaling to full exascale systems. MetaHipMer has enabled ground-breaking assemblies on the Frontier supercomputer, with many scientific benefits, such as the discovery of rare species and viral genomes. To investigate protein families, Exabiome developed two exascale tools, PASTIS and HipMCL. Together, these can utilize exascale resources to understand the functional diversity of billions of dark matter proteins and novel protein families. For comparative analysis, Exabiome developed kmerprof, a tool that can be used to compare huge metagenomes for many different scientific purposes, for example, grouping human microbiomes according to body location.

59 BASIC BIOLOGICAL SCIENCES↗