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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Building an Integrated Ecosystem of Computational and Observational Facilities to Accelerate Scientific Discovery

Future scientific discoveries will rely on flexible ecosystems that incorporate modern scientific instruments, high performance computing resources, parallel distributed data storage, and performant networks across multiple, independent facilities. In addition to connecting physical resources, such an ecosystem presents many challenges in logistics and accessibility, especially in orchestrating computations and experiments that span across leadership computing systems and experimental instruments. Past efforts have typically been application-specific or limited to interfaces for computing resources. This paper proposes a general framework for integrating computation resources and instrument operations, addressing challenges in code development/execution, data staging and collection, software stack, control mechanisms, resource authorization and governance, and hardware integration. We also describe a demonstration use case wherein a Bayesian optimization algorithm running on an edge computing resource guides a scanning probe microscope to autonomously and intelligently characterize a material sample. This science edge ecosystem framework will provide a blueprint for federating multi-institutional, disparate resources and orchestrating scientific workflows across them to enable next-generation discoveries.

Somnath, Suhas↗
DOE OSTI2024

Opportunities for retrieval and tool augmented large language models in scientific facilities

Upgrades to advanced scientific user facilities such as next-generation x-ray light sources, nanoscience centers, and neutron facilities are revolutionizing our understanding of materials across the spectrum of the physical sciences, from life sciences to microelectronics. However, these facility and instrument upgrades come with a significant increase in complexity. Driven by more exacting scientific needs, instruments and experiments become more intricate each year. This increased operational complexity makes it ever more challenging for domain scientists to design experiments that effectively leverage the capabilities of and operate on these advanced instruments. Large language models (LLMs) can perform complex information retrieval, assist in knowledge-intensive tasks across applications, and provide guidance on tool usage. Using x-ray light sources, leadership computing, and nanoscience centers as representative examples, we describe preliminary experiments with a Context-Aware Language Model for Science (CALMS) to assist scientists with instrument operations and complex experimentation. With the ability to retrieve relevant information from facility documentation, CALMS can answer simple questions on scientific capabilities and other operational procedures. With the ability to interface with software tools and experimental hardware, CALMS can conversationally operate scientific instruments. By making information more accessible and acting on user needs, LLMs could expand and diversify scientific facilities’ users and accelerate scientific output.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2017

NASA Advanced Supercomputing Facility Expansion

The NASA Advanced Supercomputing (NAS) Division enables advances in high-end computing technologies and in modeling and simulation methods to tackle some of the toughest science and engineering challenges facing NASA today. The name "NAS" has long been associated with leadership and innovation throughout the high-end computing (HEC) community. We play a significant role in shaping HEC standards and paradigms, and provide leadership in the areas of large-scale InfiniBand fabrics, Lustre open-source filesystems, and hyperwall technologies. We provide an integrated high-end computing environment to accelerate NASA missions and make revolutionary advances in science. Pleiades, a petaflop-scale supercomputer, is used by scientists throughout the U.S. to support NASA missions, and is ranked among the most powerful systems in the world. One of our key focus areas is in modeling and simulation to support NASA's real-world engineering applications and make fundamental advances in modeling and simulation methods.

NASA↗
DOE OSTI2020

ASCR@40: Four Decades of Department of Energy Leadership in Advanced Scientific Computing Research

Throughout its long history, the Office of Advanced Scientific Computing Research (ASCR) has built the critical technologies to ensure U.S. leadership in energy science and national security. It has made its parent agency, the Department of Energy (DOE) and its Office of Science, the world’s recognized leader in computational science. ASCR’s stated mission is “to discover, develop, and deploy computational and networking capabilities to analyze, model, simulate, and predict complex phenomena important to the DOE.” To accomplish this goal, ASCR oversees a large complex of computing and networking facilities and is responsible for procuring, deploying and operating high-performance computing (HPC), networking and storage resources; conducting basic research in mathematics and computer science; developing and sustaining a large body of software; and collaborating with other Office of Science programs, academia and industry. ASCR’s computational science leadership has a long history, predating even DOE’s inception. Applied mathematics and advanced computing were both elements of the Manhattan Project’s Theoretical Division. In the 1950s, DOE’s predecessor, the Atomic Energy Commission, created a mathematics program to develop and apply digital computing by supporting researchers at universities and AEC laboratories. Several organizational and name changes later, this program would grow and become ASCR.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Can the United States Maintain Its Leadership in High-Performance Computing? - A report from the ASCAC Subcommittee on American Competitiveness and Innovation to the ASCR Office

The United States (U.S.) is no longer the unambiguous leader in the vitally important field of high performance computing (HPC). Japan, the European Union (EU), and China have fielded systems that are on par with our fastest supercomputers. The supply chain for everything from semiconductors to scientific software is globally distributed. Yet our economic future and security depend critically on our ability to innovate faster than our competitors, and the speed of innovation depends increasingly on large-scale computational science and engineering and thus HPC. How should the United States respond to this challenge? This report seeks to initiate a new and potentially transformative national discussion on this vital question. The Department of Energy’s (DOE) Advanced Scientific Computing Research (ASCR) program is well-positioned to make informed, targeted decisions about where the United States should cooperate and where it should compete in the global market for scientific exploration and discovery. By setting its sights on problems critical to our nation and the world, by establishing productive new collaborations, and by making strategic investments, ASCR can restore and maintain U.S. scientific leadership in the critical areas described in this report while strengthening our research infrastructure and training a large, diverse cohort of scientists. In doing so, ASCR and its scientists will pave the way for a secure and prosperous future for America. For more than 30 years, the ASCR program has provided the HPC and networking capabilities and expertise needed to support DOE’s mission to advance the national, economic, and energy security of the United States. The program now faces the challenge of developing and deploying the next generation of HPC systems and technologies, as well as supporting the application of HPC and artificial intelligence (AI) technologies to a wide range of scientific and engineering research problems. Through its research and development efforts, the ASCR program must also advance the state of the art in HPC and accelerate the pace of scientific discovery and technological innovation. Fulfilling this promise will require significantly increased investments, as well as innovative policies and programs. This subcommittee is aware that we are making recommendations and calls for action at a time when federal resources are limited. We understand that a wide range of competing priorities must be balanced by the nation’s leaders and that there is a need to leverage resources in new ways and seek efficiencies in facilities and operations. However, we must not let these realities limit our imagination or silence our advocacy. The ASCR program is a key part of the U.S. research infrastructure and an important component of economic growth and U.S. competitiveness. ASCR has a responsibility to pursue its mission, including advanced scientific computing, applications of AI technologies, and the required advanced research facilities, with determination and enthusiasm. To fulfill the scientific enterprise’s responsibility to the nation, the ASCR program must not only develop and publish a clear vision with an associated list of goals, priorities, and recommendations but also demonstrate scientific leadership by consistently securing long-term funding. This will allow the program to build on its achievements to date, to realize its ambitious vision, and to make lasting contributions to the field.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS2010

Use of Dynamic Models and Operational Architecture to Solve Complex Navy Challenges

The United States Navy established 8 Maritime Operations Centers (MOC) to enhance the command and control of forces at the operational level of warfare. Each MOC is a headquarters manned by qualified joint operational-level staffs, and enabled by globally interoperable C41 systems. To assess and refine MOC staffing, equipment, and schedules, a dynamic software model was developed. The model leverages pre-existing operational process architecture, joint military task lists that define activities and their precedence relations, as well as Navy documents that specify manning and roles per activity. The software model serves as a "computational wind-tunnel" in which to test a MOC on a mission, and to refine its structure, staffing, processes, and schedules. More generally, the model supports resource allocation decisions concerning Doctrine, Organization, Training, Material, Leadership, Personnel and Facilities (DOTMLPF) at MOCs around the world. A rapid prototype effort efficiently produced this software in less than five months, using an integrated process team consisting of MOC military and civilian staff, modeling experts, and software developers. The work reported here was conducted for Commander, United States Fleet Forces Command in Norfolk, Virginia, code N5-0LW (Operational Level of War) that facilitates the identification, consolidation, and prioritization of MOC capabilities requirements, and implementation and delivery of MOC solutions.

Grande, Darby↗
DOE OSTI2026

Accelerating computing for the future electric grid (CRADA Final Report)

As a participant in the Cyclotron Road Lab-Embedded Entrepreneurship Program (LEEP), Vellex Computing, Inc. has successfully validated the "Vellex Computing Stack," a breakthrough Analog Neural Computer (ANC) specifically designed for high-performance edge optimization. This project achieved critical milestones in mixed-signal circuit stability and software-hardware co-design, directly addressing national priorities in semiconductor resiliency. The success of this work is deeply rooted in the support from the Cyclotron Road LEEP, which provided the essential "hard tech" runway—funding, mentorship, and access to Lawrence Berkeley National Laboratory’s world-class characterization facilities—allowing Vellex to overcome the "Valley of Death" often faced by deep-tech hardware startups. By leveraging LBNL’s advanced testing infrastructure, Vellex was able to rigorously benchmark the ANC architecture against state-of-the-art digital solutions, a feat that would have been resource-prohibitive independently. This collaboration has not only advanced American leadership in analog computing but has also matured Vellex’s technology to a stage ripe for private sector commercialization.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

BioCARS: Synchrotron facility for probing structural dynamics of biological macromolecules

A major goal in biomedical science is to move beyond static images of proteins and other biological macromolecules to the internal dynamics underlying their function. This level of study is necessary to understand how these molecules work and to engineer new functions and modulators of function. Stemming from a visionary commitment to this problem by Keith Moffat decades ago, a community of structural biologists has now enabled a set of x-ray scattering technologies for observing intramolecular dynamics in biological macromolecules at atomic resolution and over the broad range of timescales over which motions are functionally relevant. Many of these techniques are provided by BioCARS, a cutting-edge synchrotron radiation facility built under Moffat leadership and located at the Advanced Photon Source at Argonne National Laboratory. BioCARS enables experimental studies of molecular dynamics with time resolutions spanning from 100 ps to seconds and provides both time-resolved x-ray crystallography and small- and wide-angle x-ray scattering. Structural changes can be initiated by several methods—UV/Vis pumping with tunable picosecond and nanosecond laser pulses, substrate diffusion, and global perturbations, such as electric field and temperature jumps. Studies of dynamics typically involve subtle perturbations to molecular structures, requiring specialized computational techniques for data processing and interpretation. In this review, we present the challenges in experimental macromolecular dynamics and describe the current state of experimental capabilities at this facility. As Moffat imagined years ago, BioCARS is now positioned to catalyze the scientific community to make fundamental advances in understanding proteins and other complex biological macromolecules.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Simulations of Laser Experiments to Study the Origin of Cosmic Magnetic Fields

Magnetic fields are ubiquitous in the universe; however, their origin is not fully understood. Cosmologists and astrophysicists have proposed a variety of ways in which small seed magnetic fields could be created. It is widely thought that the much larger values of the cosmic magnetic fields that we observe are a result of the amplification of these seed fields by the nonlinear turbulent dynamo mechanism. Such a mechanism had not yet been demonstrated in a controlled laboratory environment. We conceived experiments designed to demonstrate and study the nonlinear turbulent dynamo mechanism in the laboratory. These experiments characterize the distribution of turbulent energy among the velocity, magnetic field, and density fluctuations, providing a comprehensive picture of the energy cascade in a magnetized, turbulent plasma. The experiments build on the pathfinder experiments we have conducted on the Vulcan laser at the Rutherford-Appleton Laboratory in the UK and the OMEGA laser at Laboratory for Laser Energetics at Rochester. They utilize the high-intensity lasers at the Omega Laser Facility, the National Ignition Facility (NIF) at LLNL and the Laser Megajoule (LMJ) Facility in France – the largest laser facilities in the world. The goal of this project was to design and model the highly demanding experiments through simulation campaigns using FLASH, a highly capable radiation-MHD code we have developed, and large-scale 3D simulations on the Mira supercomputer at ANL. The simulations were vital to ensuring the experiments achieve the strong turbulence and large magnetic Reynolds numbers required for the nonlinear turbulent dynamo mechanism to operate. The simulations were also critical to determining when to fire the diagnostics, since the experiments last tens of nanoseconds but the signals of the strongly amplified magnetic fields last only a few nanoseconds. Finally, high-fidelity, validated FLASH simulations were crucial to interpreting the results of the experiments. By combining theory, experiments, and simulations, we were able to succeed in demonstrating and characterizing the nonlinear turbulent dynamo mechanism. The effort leveraged (1) the emergence of the Flash Center for Computational Science as a leader in numerical modeling of academic High Energy Density Physics (HEDP) experiments; (2) the FLASH code, which has been developed by the Flash Center and is a leadership-class, multi- physics, publicly available community code that has been applied successfully in many laser-driven experiments; (3) the expertise acquired through pathfinder experiments we performed on the Vulcan laser at the Rutherford-Appleton Laboratory in the UK and on the Omega laser facility; (4) the experience we have gained in designing and interpreting these experiments using validated simulations done with FLASH; and (5) the close collaborations we have established with outstanding experimental groups in the US and abroad. The broader impacts of the project are two-fold: (1) the work furthered the transformation of the academic community’s ability to design and analyze HEDP experiments at large laser facilities that is happening through the availability of FLASH and its widespread adoption by the academic community – a community that previously had had limited access to open and validated hydro/MHD simulation tools for HEDP experiments; and (2) the work trained young scientists to design and interpret HEDP experiments using validated simulations – a critical national need.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Sandia Academic Alliance Program Collaboration Report: 2020-2021 Accomplishments

University partnerships play an essential role in sustaining Sandia’s vitality as a national laboratory. The SAA is an element of Sandia’s broader University Partnerships program, which facilitates recruiting and research collaborations with dozens of universities annually. The SAA program has two three-year goals. SAA aims to realize a step increase in hiring results, by growing the total annual inexperienced hires from each out-of-state SAA university. SAA also strives to establish and sustain strategic research partnerships by establishing several federally sponsored collaborations and multi-institutional consortiums in science & technology (S&T) priorities such as autonomy, advanced computing, hypersonics, quantum information science, and data science. The SAA program facilitates access to talent, ideas, and Research & Development facilities through strong university partnerships. Earlier this year, the SAA program and campus executives hosted John Myers, Sandia’s former Senior Director of Human Resources (HR) and Communications, and senior-level staff at Georgia Tech, U of Illinois, Purdue, UNM, and UT Austin. These campus visits provided an opportunity to share the history of the partnerships from the university leadership, tours of research facilities, and discussions of ongoing technical work and potential recruiting opportunities. These visits also provided valuable feedback to HR management that will help Sandia realize a step increase in hiring from SAA schools. The 2020-2021 Collaboration Report is a compilation of accomplishments in 2020 and 2021 from SAA and Sandia’s valued SAA university partners.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS2008

Water-Based Coating Simplifies Circuit Board Manufacturing

The Structures and Materials Division at Glenn Research Center is devoted to developing advanced, high-temperature materials and processes for future aerospace propulsion and power generation systems. The Polymers Branch falls under this division, and it is involved in the development of high-performance materials, including polymers for high-temperature polymer matrix composites; nanocomposites for both high- and low-temperature applications; durable aerogels; purification and functionalization of carbon nanotubes and their use in composites; computational modeling of materials and biological systems and processes; and developing polymer-derived molecular sensors. Essentially, this branch creates high-performance materials to reduce the weight and boost performance of components for space missions and aircraft engine components. Under the leadership of chemical engineer, Dr. Michael Meador, the Polymers Branch boasts world-class laboratories, composite manufacturing facilities, testing stations, and some of the best scientists in the field.

Source record↗
DOE OSTI2023

LDRD 2022 Annual Report: Laboratory Directed Research and Development Program Activities

Each year, Brookhaven National Laboratory (BNL) is required to provide a report of its completed Laboratory Directed Research and Development Program (LDRD) projects to the Department of Energy (DOE) Office of Scientific and Technical Information in accordance with DOE Order 413.2C Chg1 (MinChg) dated August 2, 2018. This report provides a detailed look at the scientific and technical activities for each of the LDRD projects funded by BNL in FY 2022, in fulfillment of that requirement. In FY 2022, the BNL LDRD Program funded 70 projects, 30 of which were new starts, at a total cost of $17.2M. The investments that BNL makes in its LDRD program support the Laboratory’s strategic goals. BNL has identified seven scientific initiatives that define the Laboratory’s scientific future and that will enable it to realize its overall vision. This requires simultaneous excellence in all aspects of BNL’s work – from science and operations, to external partnerships with the local, state, and national communities, and beyond. This is enabled by safe, efficient, and secure operations; by an unwavering commitment to a diverse, equitable, and inclusive environment, including workforce development, both with staff and reaching out to the community; and by a strong focus on renewed infrastructure. The seven scientific initiatives are: 1) Nuclear Physics: uncover the structure of visible matter by constructing and operating the Electron-Ion Collider at BNL to maintain international leadership in nuclear physics for decades; 2) Clean Energy and Climate: support a net-zero U.S. economy through fundamental research in basic energy and climate sciences to revolutionize grid-scale storage, renewable integration, and the study of atmospheric processes with a new facility to improve climate predictability; 3) Quantum Information Science and Technology: discover new quantum materials to enhance quantum computers and develop an entanglement sharing quantum network as a prototype for the first quantum internet; 4) Discovery Science Driven by the Human-AI Facility Integration: revolutionize the operation of experiments across the sciences at user facilities and in core programs; 5) High Energy Physics: understand the origin of space and time with the ATLAS high luminosity upgrade at CERN and the future Long Baseline Neutrino Facility/Deep Underground Neutrino Experiment; 6) Isotope Production: accelerate and expand isotope production to ensure the security of the Nation’s supply; 7) Accelerator Science and Technology: harness the cross-cutting accelerator science expertise at BNL to develop new facilities, improve and expand its user facilities, and promote the use of accelerators in industry. The funded projects support BNL’s seven scientific initiatives and priority programs as well as new areas of research and competencies at the Laboratory that are consistent with the Laboratory’s vision and mission. In total, these LDRD investments supported 43 postdoctoral researchers in whole or in part and resulted in 138 publications and 7 awards. This Program Activities Report represents the future of BNL science; it is an impressive body of exploratory work that investigates many scientific and technical directions in support of the DOE and BNL missions.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2023

Impact Report: Quantum Systems Accelerator

The Quantum Systems Accelerator (QSA) is a U.S. National Quantum Information Science Research Center established in August 2020 and funded by the Department of Energy (DOE) Office of Science. QSA is composed of 15 partner institutions— universities and national laboratories—bringing together pioneers of many of today’s unique quantum information science (QIS) and engineering capabilities. Led by Lawrence Berkeley National Laboratory (Berkeley Lab), with Sandia National Laboratories (Sandia Labs) as the lead partner, 250+ QSA researchers are catalyzing U.S. leadership in a fast-growing field that seeks solutions to the Nation’s and the world’s most pressing problems by harnessing the laws of quantum mechanics.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1987

NAS-current status and future plans

The Numerical Aerodynamic Simulation (NAS) has met its first major milestone, the NAS Processing System Network (NPSN) Initial Operating Configuration (IOC). The program has met its goal of providing a national supercomputer facility capable of greatly enhancing the Nation's research and development efforts. Furthermore, the program is fulfilling its pathfinder role by defining and implementing a paradigm for supercomputing system environments. The IOC is only the begining and the NAS Program will aggressively continue to develop and implement emerging supercomputer, communications, storage, and software technologies to strengthen computations as a critical element in supporting the Nation's leadership role in aeronautics.

Bailey, F. R.↗
DOE OSTI2021

Interactive Supercomputing With Jupyter

Rich user interfaces like Jupyter have the potential to make interacting with a supercomputer easier and more productive, consequently attracting new kinds of users and helping to expand the application of supercomputing to new science domains. For the scientist-user, the ideal rich user interface delivers a familiar, responsive, introspective, modular, and customizable platform upon which to build, run, capture, document, re-run, and share analysis workflows. From the provider or system administrator perspective, such a platform would also be easy to configure, deploy securely, update, customize, and support. Jupyter checks most if not all of these boxes. But from the perspective of leadership computing organizations that provide supercomputing power to users, such a platform should also make the unique features of a supercomputer center more accessible to users and more composable with high performance computing (HPC) workflows. Project Jupyter’s core design philosophy of extensibility, abstraction, and agnostic deployment, has allowed HPC centers like NERSC to bring in advanced supercomputing capabilities that can extend the interactive notebook environment. This has enabled a rich scientific discovery platform, particularly for experimental facility data analysis and machine learning problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Privacy Preservation from High-Performance Computing to Autonomous Science [Industrial and Governmental Activities]

High-Performance Computing (HPC) and Leadership-Class Supercomputing are driving forces behind scientific advancements, enabling researchers to tackle complex challenges in physics, chemistry, biology, and engineering. These systems power vast simulations and data analyses, fueling discoveries in fields ranging from materials science to climate modeling. However, their use often involves processing sensitive data—such as proprietary industry simulations, biomedical records, and national security computations—posing significant privacy concerns. In conclusion, this issue is amplified in collaborative environments like Department of Energy (DOE) user facilities, where HPC resources are shared across institutions to foster innovation.

Kotevska, Olivera [Oak Ridge National Laboratory (↗
DOE OSTI2026

Analysis of Second Target Station Target Removal Dose Rates

The Second Target Station (STS) project at Oak Ridge National Laboratory’s spallation neutron source is a crucial initiative for maintaining U.S. leadership in neutron sciences. The STS aims to create the world’s brightest pulsed cold neutron source, enabling cutting-edge research across various scientific disciplines. To ensure safe and efficient maintenance operations, understanding the effects of shutdown dose rates from activated components within the STS target systems is essential. This study establishes a computational framework for calculating decay gamma sources and subsequent shutdown dose rates utilizing advanced methods to account for all activation channels, including high-energy interactions down to thermal neutron capture. This study describes a novel integration of multiple tools and provides an effective means of analyzing activation and shutdown dose rates at spallation neutron facilities. A custom-developed script automates the decay gamma source generation process, ensuring proper sampling during the variance reduction phase, which is critical for accurate predictions of shutdown dose rates.

Transmutation↗