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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Foundation model framework for all tasks involving jet physics

Foundation models use large datasets to build an effective representation of data that can be deployed on diverse downstream tasks. Previous research developed the omnilearn foundation model for jet physics, using unique properties of particle physics, and showed that it could significantly advance discovery potential across collider experiments. This paper introduces a major upgrade, resulting in the omnilearned framework. This framework has three new elements: (1) updates to the model architecture and training, (2) using over 1 × 10 9 jets used for training, and (3) providing well-documented software for accessing all datasets and models. We demonstrate omnilearned with three representative tasks: top-quark jet tagging with the community delphes-based benchmark dataset, b tagging with ATLAS full simulation, and anomaly detection with CMS experimental data. In each case, omnilearned is the state of the art, further expanding the discovery potential of past, current, and future collider experiments.

Bhimji, Wahid [Lawrence Berkeley National Laborato↗
DOE OSTI2025

FAIR Ecosystems for Science at Scale

High Performance Computing (HPC) centers provide resources to users who require greater scale to “get science done”. They deploy infrastructure with singular hardware architectures, cutting-edge software environments, and stricter security measures as compared with users’ own resources. As a result, users often create and configure digital artifacts in ways that are specialized for the unique infrastructure at a given HPC center. Each user of that center will face similar challenges as they develop specialized solutions to take full advantages of the center’s resources, potentially resulting in significant duplication of effort. Much duplicated effort could be avoided, however, if users of these centers found it easier to discover others’ solutions and artifacts as well as share their own. The FAIR principles address this problem by presenting guidelines focused around metadata practices to be implemented by vaguely defined “communities”; in practice, these tend to gather by domain (e.g. bioinformatics, geosciences, agriculture). Domain-based communities can unfortunately end up functioning as silos that tend both to inhibit sharing of solutions and best practices as well as to encourage fragile and unsustainable improvised solutions in the absence of best-practice guidance. We propose that these communities pursuing “science at scale” be nurtured both individually and collectively by HPC centers so that users can take advantage of shared challenges across disciplines and potentially across HPC centers. We describe an architecture based on the EOSC-Life FAIR Workflows Collaboratory, specialized for use with and inside HPC centers such as the Oak Ridge Leadership Computing Facility (OLCF), and we speculate on user incentives to encourage adoption. We note that a focus on FAIR workflow components rather than FAIR workflows is more likely to benefit the users of HPC centers.

Wilkinson, Sean [ORNL] (ORCID:0000000214437479)↗
NASA NTRS1982

Ozone Uncertainties Study Algorithm (OUSA)

An algorithm to carry out sensitivities, uncertainties and overall imprecision studies to a set of input parameters for a one dimensional steady ozone photochemistry model is described. This algorithm can be used to evaluate steady state perturbations due to point source or distributed ejection of H2O, CLX, and NOx, besides, varying the incident solar flux. This algorithm is operational on IBM OS/360-91 computer at NASA/Goddard Space Flight Center's Science and Applications Computer Center (SACC).

Bahethi, O. P.↗
DOE OSTI2022

Improving Milling Performance on New Computer Numerical Control Machining Centers with Machining Dynamics

This project is directed at improving the efficiency and productivity of the existing installed US machine tool base by correcting a fundamental system-wide flaw in the existing programmable machine tool infrastructure. The project will catalyze a shift from a geometry-only mindset to a geometry -and-machine -performance mindset. The project will lead to a dramatic overhaul of the existing ecosystem for programming of Computer Numerically Controlled (CNC) machine tools, and will result in energy savings, cost savings, reduced scrap, and improved competitiveness of US manufacturers.

42 ENGINEERING↗
NASA NTRS1978

Microprocessor arrays for large scale computation

An important new direction in computer architecture centers around the achievement of very high computational power (capacity, speed and reliability) through the use of tens of thousands of microprocessors, micromemories, and switch modules, all interconnected into a large homogeneous network using one of certain advanced connection schemes. When surrounded and supported by conventional computers and memories, such a machine holds potential for out-performing both conventional and array-based computers of the mid-1980's by one to two orders of magnitude, at least for particular classes of applications amenable to high parallelism, such as aerodynamic simulation. The homogeneous feature of this machine concept also implies size extendability, fault tolerance, and improved flexibility to handle a variety of algorithms of interest. Current work is addressing the design of technologically efficient interconnection configurations and the development of new computation algorithms that are especially efficient for highly parallel computation.

Kautz, W. H.↗
DOE OSTI2026

A multimodal large language model for materials science

Understanding and predicting the properties of inorganic materials is crucial for accelerating advancements in materials science and driving applications in energy, electronics and beyond. Integrating material structure data with language-based information through multimodal large language models (LLMs) offers great potential to support these efforts by enhancing human–artificial intelligence interaction. However, a key challenge lies in integrating atomic structures at full resolution into LLMs. In this work, we introduce MatterChat, a versatile structure-aware multimodal LLM that unifies material structural data and textual inputs into a single cohesive model. MatterChat uses a bridging module to effectively align a pretrained universal machine learning interatomic potential with a pretrained LLM, reducing training costs and enhancing flexibility. Our results demonstrate that MatterChat greatly improves performance in material property prediction and human–artificial intelligence interaction, surpassing general-purpose LLMs such as GPT-4. We also demonstrate its usefulness in applications such as more advanced scientific reasoning and step-by-step material synthesis.

Tang, Yingheng [Lawrence Berkeley National Laborat↗
NASA NTRS2002

1999 NCCS Highlights

The NASA Center for Computational Sciences (NCCS) is a high-performance scientific computing facility operated, maintained and managed by the Earth and Space Data Computing Division (ESDCD) of NASA Goddard Space Flight Center's (GSFC) Earth Sciences Directorate. The mission of the NCCS is to advance leading-edge science by providing the best people, computers, and data storage systems to NASA's Earth and space sciences programs and those of other U.S. Government agencies, universities, and private institutions. Among the many computationally demanding Earth science research efforts supported by the NCCS in Fiscal Year 1999 (FY99) are the NASA Seasonal-to-Interannual Prediction Project, the NASA Search and Rescue Mission, Earth gravitational model development efforts, the National Weather Service's North American Observing System program, Data Assimilation Office studies, a NASA-sponsored project at the Center for Ocean-Land-Atmosphere Studies, a NASA-sponsored microgravity project conducted by researchers at the City University of New York and the University of Pennsylvania, the completion of a satellite-derived global climate data set, simulations of a new geodynamo model, and studies of Earth's torque. This document presents highlights of these research efforts and an overview of the NCCS, its facilities, and its people.

Bennett, Jerome↗
DOE OSTI2023

A Vision for Coupling Operation of US Fusion Facilities with HPC Systems and the Implications for Workflows and Data Management

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.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Explicit block encodings of boundary value problems for many-body elliptic operators

Simulation of physical systems is one of the most promising use cases of future digital quantum computers. In this work we systematically analyze the quantum circuit complexities of block encoding the discretized elliptic operators that arise extensively in numerical simulations for partial differential equations, including high-dimensional instances for many-body simulations. When restricted to rectangular domains with separable boundary conditions, we provide explicit circuits to block encode the many-body Laplacian with separable periodic, Dirichlet, Neumann, and Robin boundary conditions, using standard discretization techniques from low-order finite difference methods. To obtain high-precision, we introduce a scheme based on periodic extensions to solve Dirichlet and Neumann boundary value problems using a high-order finite difference method, with only a constant increase in total circuit depth and subnormalization factor. We then present a scheme to implement block encodings of differential operators acting on more arbitrary domains, inspired by Cartesian immersed boundary methods. We then block encode the many-body convective operator, which describes interacting particles experiencing a force generated by a pair-wise potential given as an inverse power law of the interparticle distance. This work provides concrete recipes that are readily translated into quantum circuits, with depth logarithmic in the total Hilbert space dimension, that block encode operators arising broadly in applications involving the quantum simulation of quantum and classical many-body mechanics.

Kharazi, Tyler [University of California, Berkeley↗
DOE OSTI2026

Stochastic GW -GPU: Rapid Quasi-Particle Energies for Molecules beyond 10,000 Atoms

StochasticGW is a code for computing accurate quasi-particle (QP) energies of molecules and material systems in the GW approximation. StochasticGW utilizes the stochastic Resolution of the Identity (sROI) technique to enable a massively parallel implementation with computational costs that scale semilinearly with system size, allowing the method to access systems with tens of thousands of electrons. Here, we introduce a new implementation, StochasticGW-GPU, for which the main bottleneck steps have been ported to GPUs and give substantial performance improvements over previous versions of the code. We showcase the new code by computing band gaps of hydrogenated silicon clusters (Si x H y ) containing up to 10,001 atoms and 35,144 electrons, and we obtain individual QP energies with a statistical precision of better than ±0.03 eV with times-to-solution of less than 1 h.

Thomas, Phillip S. [Lawrence Berkeley National Lab↗
NASA NTRS2004

Real-Time Very High-Resolution Regional 4D Assimilation in Supporting CRYSTAL-FACE Experiment

To better understand tropical cirrus cloud physical properties and formation processes with a view toward the successful modeling of the Earth's climate, the CRYSTAL-FACE (Cirrus Regional Study of Tropical Anvils and Cirrus Layers - Florida Area Cirrus Experiment) field experiment took place over southern Florida from 1 July to 29 July 2002. During the entire field campaign, a very high-resolution numerical weather prediction (NWP) and assimilation system was performed in support of the mission with supercomputing resources provided by NASA Center for Computational Sciences (NCCS). By using NOAA NCEP Eta forecast for boundary conditions and as a first guess for initial conditions assimilated with all available observations, two nested 15/3 km grids are employed over the CRYSTAL-FACE experiment area. The 15-km grid covers the southeast US domain, and is run two times daily for a 36-hour forecast starting at 0000 UTC and 1200 UTC. The nested 3-km grid covering only southern Florida is used for 9-hour and 18-hour forecasts starting at 1500 and 0600 UTC, respectively. The forecasting system provided more accurate and higher spatial and temporal resolution forecasts of 4-D atmospheric fields over the experiment area than available from standard weather forecast models. These forecasts were essential for flight planning during both the afternoon prior to a flight day and the morning of a flight day. The forecasts were used to help decide takeoff times and the most optimal flight areas for accomplishing the mission objectives. See more detailed products on the web site http://asd-www.larc.nasa.gov/mode/crystal. The model/assimilation output gridded data are archived on the NASA Center for Computational Sciences (NCCS) UniTree system in the HDF format at 30-min intervals for real-time forecasts or 5-min intervals for the post-mission case studies. Particularly, the data set includes the 3-D cloud fields (cloud liquid water, rain water, cloud ice, snow and graupe/hail).

Wang, Donghai↗
DOE OSTI2024

HPC Center of the Future: R&D Acquisition Intent

This document contains intended technical requirements for an anticipated future procurement for Lawrence Livermore National Laboratory (LLNL), hereafter referred to as “LLNL” or “the Laboratory”, which seeks to fund a few new and innovative proposals for developing concepts and performing studies that would lead to products available in the 2029-2030 timeframe. Our interest is to incentivize explorations and evaluations of technical capabilities in support of our vision for a High Performance Computing (HPC) center of the future at Livermore Computing (LC), the HPC center at LLNL. To realize this vision a new approach to our approach to acquisition is being considered by LC. The approach is designed to decrease risks for the vendors, while encouraging a broader set of vendors able and we hope willing to partner with LLNL and LC. The future HPC Center vision and acquisition approach was conceived to meet the future mission needs of the Advanced Simulation and Computing (ASC) Program within the National Nuclear Security Administration (NNSA).

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1992

A study on vortex flow control on inlet distortion in the re-engined 727-100 center inlet duct using computational fluid dynamics

Computational fluid dynamics was used to investigate the management of inlet distortion by the introduction of discrete vorticity sources at selected locations in the inlet for the purpose of controlling secondary flow. These sources of vorticity were introduced by means of vortex generators. A series of design observations were made concerning the importance of various vortex generator design parameters in minimizing engine face circumferential distortion. The study showed that vortex strength, generator scale, and secondary flow field structure have a complicated and interrelated influence on the engine face distortion, over and above the initial geometry and arrangement of the generators. The installed vortex generator performance was found to be a function of three categories of variables: the inflow conditions, the aerodynamic characteristics associated with the inlet duct, and the design parameters related to the geometry, arrangement, and placement of the vortex generators within the outlet duct itself.

Anderson, Bernhard H.↗
NASA NTRS1992

A study on vortex flow control of inlet distortion in the re-engined 727-100 center inlet duct using computational fluid dynamics

Computational fluid dynamics was used to investigate the management of inlet distortion by the introduction of discrete vorticity sources at selected locations in the inlet for the purpose of controlling secondary flow. These sources of vorticity were introduced by means of vortex generators. A series of design observations were made concerning the importance of various vortex generator design parameters in minimizing engine face circumferential distortion. The study showed that vortex strength, generator scale, and secondary flow field structure have a complicated and interrelated influence on the engine face distortion, over and above the initial geometry and arrangement of the generators. The installed vortex generator performance was found to be a function of three categories of variables: the inflow conditions, the aerodynamic characteristics associated with the inlet duct, and the design parameters related to the geometry, arrangement, and placement of the vortex generators within the outlet duct itself.

Anderson, Bernhard H.↗
NASA NTRS2002

Computer based human-centered display system

A human centered informational display is disclosed that can be used with vehicles (e.g. aircraft) and in other operational environments where rapid human centered comprehension of an operational environment is required. The informational display integrates all cockpit information into a single display in such a way that the pilot can clearly understand with a glance, his or her spatial orientation, flight performance, engine status and power management issues, radio aids, and the location of other air traffic, runways, weather, and terrain features. With OZ the information is presented as an integrated whole, the pilot instantaneously recognizes flight path deviations, and is instinctively drawn to the corrective maneuvers. Our laboratory studies indicate that OZ transfers to the pilot all of the integrated display information in less than 200 milliseconds. The reacquisition of scan can be accomplished just as quickly. Thus, the time constants for forming a mental model are near instantaneous. The pilot's ability to keep up with rapidly changing and threatening environments is tremendously enhanced. OZ is most easily compatible with aircraft that has flight path information coded electronically. With the correct sensors (which are currently available) OZ can be installed in essentially all current aircraft.

Still, David L.↗