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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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This presentation on assessing the impact of sensitivity/uncertainty selection criteria on computational bias prediction starts with providing a motivation and scope. This presentation then gives the selection criteria description with the method and application. This presentation finishes with results, conclusions, and future work.
During the reporting period, research at PNNL focused on two tasks within the DOE Fusion Blanket and Fuel Cycle Program. Research on Task 1, Tritium Extraction from Pb-Li and He Using a Vacuum Permeator, focused on atomistic modeling to better understand tritium transport in Pd-coated V vacuum permeators. As a lower cost alternative to Pd permeators, thin coatings of Pd (or other noble metals) can be deposited over a substrate like V. However, the permeation performance of composite metal membranes degrades over time, due to the formation of intermetallics at the coating-substrate interface. Computational studies were performed to better understand tritium transport through these Pd-V intermetallics. The results of the FY22 Pd-V modeling study were recently submitted for publication in Computational Materials Science and presented at the Technology of Fusion Energy conference. Future work in this area will focus on interdiffusion barriers to prevent intermetallic formation that is deleterious to tritium transport. There are opportunities for collaboration with researchers at the Colorado School of Mines, who are manufacturing and testing candidate interdiffusion barriers. Research on Task 3, Solid Breeder Materials, included ion irradiation and post-irradiation characterization of lithium orthosilicate (Li 4 SiO 4 ) and lithium metasilicate (Li 2 SiO 3 ) to improve fundamental understanding of irradiation effects, in combination with atomistic modeling focused on the energetics of He clustering in these two ceramic phases. The results of the study suggested that the Li 4 SiO 4 phase, which is more desirable as a solid breeder due to its higher Li density, was amorphized during ion irradiation while the Li 2 SiO 3 phase appeared to be more resistant to irradiation damage. It is possible that Li loss contributed to the poor irradiation performance of the Li 4 SiO 4 , and some thoughts are provided regarding coatings that could be applied to solid breeders like this to prevent Li loss at elevated temperature while not hindering tritium diffusion. The results of the FY22 ion irradiation study were recently submitted for publication in Journal of Nuclear Materials and presented at the 22nd International Conference on Ion Beam Modification of Materials. Future work in this area will focus on Li-rich ceramics such as Li 5 AlO 4 and Li 8 ZrO 6 that have high Li density and should provide rapid tritium release based on previous work with less Li-rich ceramics.
The Electronic Procedures Experiment (EPROC) was flown as part of the Human Factors Assessment (HFA) experiment aboard the SpaceHab-1/STS-57 mission. EPROC is concerned with future, longer-duration missions which will increasingly rely on electronic procedures since they are more easily launched, updated in-flight, and offer automatic or on-request capabilities not available with paper. A computer-based task simulating a Space Station Propulsion System task was completed by one crewmember. The crewmember performed the task once using paper and once using computer procedures. A soldering and desoldering task was performed by another crewmember. Soldering was completed with paper procedures and desoldering was completed using computer procedures. Objective data was collected during each task session from the computer programs, videotapes, and crew notations in the paper and computer procedures. After each task session, subjective data was collected through the use of a computer-based questionnaire program. Resultant recommendations will be made available to future designers of electronic procedures systems for manned-space missions and other related uses.
Highly reliable fault-tolerant computer systems are discussed for use in flight-critical avionic and control systems of future commercial transport aircraft. Such aircraft are envisioned to have integrated systems, to be terminally configured, and to be equipped with fly-by-wire flight control systems, all of which require highly reliable, fault-tolerant computers. Two candidate computer architectures are identified as having the potential of satisfying the commercial transport aircraft requirements.
In this paper, we address the challenges in achieving sustainable data-driven efficiency by providing a detailed exploration of the end-to-end operational data analytics (ODA) framework that evolved through two generations of supercomputer systems at the Oak Ridge Leadership Computing Facility (OLCF). This framework addresses large data streams ingested from heavily instrumented HPC environment that accumulates multi-terabytes per day. We outline the multifaceted data life cycle across HPC procurement, operations, and research & development, identifying key obstacles and design decisions that shape effective strategies in building and supporting data pipelines end-to-end. By sharing key insights and lessons learned from our experience, we offer recommendations for the HPC community on enabling sustainable operational data analytics and beyond. Our contributions aim to bridge the gap between potential and real benefits of operational data, guiding future efforts towards integrated and sustainable operational intelligence in high-performance computing environments.
High performance computing has entered the Exascale Age. Capable of performing over 1018 floating point operations per second, exascale computers, such as El Capitan, the National Nuclear Security Administration's first, have the potential to revolutionize the detailed in-depth study of highly complex science and engineering systems. However, in addition to these kind of whole machine “hero” simulations, exascale systems could also enable new paradigms in digital design by making petascale hero runs routine. Currently, untenable problems in complex system design, optimization, model exploration, and scientific discovery could all become possible. Motivated by the challenge of uncovering the next generation of robust high-yield inertial confinement fusion (ICF) designs, project ICECap (Inertial Confinement on El Capitan) attempts to integrate multiple advances in machine learning (ML), scientific workflows, high performance computing, GPU-acceleration, and numerical optimization to prototype such a future. Built on a general framework, ICECap is exploring how these technologies could broadly accelerate scientific discovery on El Capitan. In addition to our requirements, system-level design, and challenges, we describe some of the key technologies in ICECap, including ML replacements for multiphysics packages, tools for human-machine teaming, and algorithms for multifidelity design optimization under uncertainty. As a test of our prototype pre-El Capitan system, we advance the state-of-the art for ICF hohlraum design by demonstrating the optimization of a 17-parameter National Ignition Facility experiment and show that our ML-assisted workflow makes design choices that are consistent with physics intuition, but in an automated, efficient, and mathematically rigorous fashion.
The past few years have seen tremendous advances in our understanding of strongly interacting quantum systems. By combining progress in theoretical concepts and methods with algorithmic advances, computational methods have shed new light on key open questions in the physics of quantum matter, both for materials with strong electronic correlations and for interacting quantum gases. At the same time, new materials and new techniques have greatly increased the range of experimental information available. This Aspen Winter Conference will bring leading theorists with expertise in a broad range of computational methods together with experimentalists to discuss the potential of new methods, the accomplishments of existing methods and opportunities for future experiment/ theory collaboration. The meeting will focus on a broad set of physics questions of current interest in the field, for which computational methods and experiments have brought or have the potential to bring new insights.
Satellite lifetime predictions are critically dependent on the ability to forecast future solar and geomagnetic activity. These quantities are inputs to the atmospheric model with which values of atmospheric density are computed along a projected orbital path. Density values are combined with the predicted ballistic coefficient timeline to compute drag and predict decay histories. The major uncertainty in making predictions that pertain to the time periods that are years in the future is in the solar and geomagnetic activity projections, although the ballistic coefficient is also frequently in doubt. The study concludes that while present density models are adequate for planning, the inputs to them, particularly solar/geomagnetic activity indices, are unreliable.
NASA’s Safe and Precise Landing - Integrated Capabilities Evolution (SPLICE) project continues NASA’s work in the development and testing of technologies for Precision Landing and Hazard Avoidance (PL&HA). This paper presents results characterizing how SPLICE flight software utilizes the shared computing resources of the Descent Landing Computer (DLC), one of the PL&HA technologies under development. The SPLICE technologies are being tested as an integrated payload on Blue Origin’s New Shephard suborbital vehicle. The results presented in this paper are measured by applications running in and with the flight software both in flight, and in a high-fidelity Hardware-in-the-Loop (HWIL) simulation environment. Linux utilities to measure performance are also executed from the command line in the HWIL configuration. Performance measurements of the SPLICE workloads executing on the DLC provide insight on how efficiently the software is utilizing the DLC resources. Examples of how these measurements have guided improvements in the flight code are presented. In addition, the DLC uses a commercial processor as a surrogate for NASA’s High Performance Spaceflight Computing (HPSC) processor. This work provides insight on how an HPSC system may perform delivering PL&HA capabilities on a future mission. The measurements also can be used to infer architectural requirements for PL&HA capabilities, informing the HPSC project and other flight computer development efforts. Examples of the measurements collected include processor utilization, I/O bandwidth, cache and branch misses, and application profiles.
NASA’s Safe and Precise Landing - Integrated Capabilities Evolution (SPLICE) project continues NASA’s work in the development and testing of technologies for Precision Landing and Hazard Avoidance (PL&HA). This paper presents results characterizing how SPLICE flight software utilizes the shared computing resources of the Descent Landing Computer (DLC), one of the PL&HA technologies under development. The SPLICE technologies are being tested as an integrated payload on Blue Origin’s New Shepard suborbital vehicle. The results presented in this paper are measured by applications running in and with the flight software both in flight, and in a high-fidelity Hardware-in-the-Loop (HWIL) simulation environment. Linux utilities to measure performance are also executed from the command line in the HWIL configuration. Performance measurements of the SPLICE workloads executing on the DLC provide insight on how efficiently the software is utilizing the DLC resources. Examples of how these measurements have guided improvements in the flight code are presented. In addition, the DLC uses a commercial processor as a surrogate for NASA’s High-Performance Spaceflight Computing (HPSC) processor. This work provides insight on how an HPSC system may perform delivering PL&HA capabilities on a future mission. The measurements also can be used to infer architectural requirements for PL&HA capabilities, informing the HPSC project and other flight computer development efforts. Examples of the measurements collected include processor utilization, I/O bandwidth, cache and branch misses, and application profiles.
A computational fluid dynamic (CFD) study is performed on the Hyper-X (X-43A) Launch Vehicle stack configuration in support of the aerodynamic database generation in the transonic to hypersonic flow regime. The main aim of the study is the evaluation of a CFD method that can be used to support aerodynamic database development for similar future configurations. The CFD method uses the NASA Langley Research Center developed TetrUSS software, which is based on tetrahedral, unstructured grids. The Navier-Stokes computational method is first evaluated against a set of wind tunnel test data to gain confidence in the code s application to hypersonic Mach number flows. The evaluation includes comparison of the longitudinal stability derivatives on the complete stack configuration (which includes the X-43A/Hyper-X Research Vehicle, the launch vehicle and an adapter connecting the two), detailed surface pressure distributions at selected locations on the stack body and component (rudder, elevons) forces and moments. The CFD method is further used to predict the stack aerodynamic performance at flow conditions where no experimental data is available as well as for component loads for mechanical design and aero-elastic analyses. An excellent match between the computed and the test data over a range of flow conditions provides a computational tool that may be used for future similar hypersonic configurations with confidence.
The operation of large US Department of Energy (DOE) research facilities, like the DIII-D National Fusion Facility, results in the collection of complex multi-dimensional scientific datasets, both experimental and model-generated. In the future, it is envisioned that integrated data analysis coupled with large-scale high performance computing (HPC) simulations will be used to improve experimental planning and operation. Practically, massive data sets from these simulations provide the physics basis for generation of both reduced semi-analytic and machine-learning-based models. Storage of both HPC simulation datasets (generated from US DOE leadership computing facilities) and experimental datasets presents significant challenges. In this paper, we present a vision for a DOE-wide data management workflow that integrates US DOE fusion facilities with leadership computing facilities. Data persistence and long-term availability beyond the length of allocated projects is essential, particularly for verification and recalibration of artificial intelligence and machine learning (AI/ML) models. Because these data sets are often generated and shared among hundreds of users across multiple leadership computing facility centers, they would benefit from cross-platform accessibility, persistent identifiers (e.g. DOI, or digital object identifier), and provenance tracking. Here, the ability to handle different data access patterns suggests that a combination of low cost, high latency (e.g. for storing ML training sets) and high cost, low latency systems (e.g. for real-time, integrated machine control feedback) may be needed.
Abstract Simulation of the dynamics of quantum materials is emerging as a promising scientific application for noisy intermediate-scale quantum (NISQ) computers. Due to their high gate-error rates and short decoherence times, however, NISQ computers can only produce high-fidelity results for those quantum circuits smaller than some given circuit size. Dynamic simulations, therefore, pose a challenge as current algorithms produce circuits that grow in size with each subsequent time-step of the simulation. This underscores the crucial role of quantum circuit compilers to produce executable quantum circuits of minimal size, thereby maximizing the range of physical phenomena that can be studied within the NISQ fidelity budget. Here, we present two domain-specific (DS) quantum circuit compilers for the Rigetti and IBM quantum computers, specifically designed to compile circuits simulating dynamics under a special class of time-dependent Hamiltonians. The compilers outperform state-of-the-art general-purpose compilers in terms of circuit size reduction by around 25%–30% as well as wall-clock compilation time by around 40% (dependent on system size and simulation time-step). Drawing on heuristic techniques commonly used in artificial intelligence, both compilers scale well with simulation time-step and system size. Code for both compilers is open-source and packaged into a full-stack quantum simulation software with tutorials included for ease of use for future researchers wishing to perform dynamic simulations of quantum materials on quantum computers. As our DS compilers provide significant improvements in both compilation time and simulation fidelity, they provide a building block for accelerating progress toward physical quantum supremacy.
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The U.S. Department of Energy (DOE) is a long-standing leader in research and development of high-performance computing (HPC) in the pursuit of science. However, we face daunting challenges in fostering a robust and diverse HPC workforce. Basic HPC is not typically taught at early stages of students' academic careers, and the capacity and knowledge of HPC at many institutions are limited. Even so, such topics are prerequisites for advanced training programs, internships, graduate school, and ultimately for careers in HPC. To help address this challenge, as part of the DOE Exascale Computing Project's Broadening Participation Initiative, we recently launched the Introduction to HPC Training and Workforce Pipeline Program to provide accessible introductory material on HPC, scalable AI, and analytics. We describe the Intro to HPC Bootcamp, an immersive program designed to engage students from underrepresented groups as they learn foundational HPC skills. Here, the program takes a novel approach to HPC training by turning the traditional curriculum upside down. Instead of focusing on technology and its applications, the bootcamp focuses on energy justice to motivate the training of HPC skills through project-based pedagogy and real-life science stories. Additionally, the bootcamp prepares students for internships and future careers at DOE labs. The first bootcamp, hosted by the advanced computing facilities at Argonne, Lawrence Berkeley, and Oak Ridge National Labs and organized by Sustainable Horizons Institute, took place in August 2023.
This report is in support of the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program sponsored by the U.S. Department of Energy (USDOE). With INCITE-level resources, one project, titled BubblyFlow, was granted computational resources for the 2025 calendar year on the Polaris supercomputer at the Argonne Leadership Computing Facility (ALCF). The project aims to conduct simulations to understand the fundamental characteristics of turbulent bubbly flow phenomena in nature. Staff at the ALCF and Argonne’s Computational Science division, along with collaborators at the City College of New York and University of Illinois at Chicago, helped a summer student to assess the accuracy and performance of two high performance computing (HPC) codes. Both codes, ImExLBM and FluTAS, are fundamentally different in their mathematical and numerical modeling. However, both may be used to solve the same physical problem. The collaboration sought to better understand the differences between both codes in terms of accuracy and efficiency. This would ultimately help the BubblyFlow project better utilize resources and establish a knowledge-base of code capabilities in future simulation campaigns. We compare ImExLBM and FluTAS, two high-performance multiphase computational fluid dynamics (CFD) solvers, in terms of physical fidelity, time-to-solution, and parallel efficiency. We validate ImExLBM (Implicit-Explicit Lattice Boltzmann Method) against a canonical benchmark and assess it’s performance relative to FluTAS (Fluid Transport Accelerated Solver), a well-established open-source CFD code.
The Mars Cost Tracking Model is a computer program that administers a system set up for tracking the costs of future NASA projects that pertain to Mars. Previously, no such tracking system existed, and documentation was written in a variety of formats and scattered in various places. It was difficult to justify costs or even track the history of costs of a spacecraft mission to Mars. The present software enables users to maintain all cost-model definitions, documentation, and justifications of cost estimates in one computer system that is accessible via the Internet. The software provides sign-off safeguards to ensure the reliability of information entered into the system. This system may eventually be used to track the costs of projects other than only those that pertain to Mars.
The design process is one of the sources used to produce requirements for a computer system to integrate and manage product design data, program management information, and technical computation and engineering data management activities of the aerospace design process. Design activities were grouped chronologically and explored for activity type, activity interface, data quantity, and data flow. The work was based on analysis of the design process of several typical aerospace products, including both conventional and supersonic airplanes and a hydrofoil design. Activities examined included research, preliminary design, detail design, manufacturing interface, product verification, and product support. The design process was then described in an IPAD environment--the future.