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DOE OSTI2026

Quantum Solver Using Singular Value Decomposition for Computational Fluid Dynamics

Numerical solutions for fluid flow problems are challenging and have been focus of Computational Fluid Dynamics (CFD) research for past several decades. The advent of quantum computing promises exponential speedup in comparison to existing classical methods and alleviate computational constraints posed by CFD problems. Although solutions for most problems of interest in fluid dynamics using quantum computing are distant, recent advances in algorithms, software and hardware provide a path towards realizing this goal. Quantum linear solver algorithms (QLSA) such as Harrow–Hassidim–Lloyd (HHL) and Variational Quantum Linear Solver (VQLS) have been successfully implemented to solve for canonical problems such as Hele-Shaw flow. However, these algorithms still suffer to scale and address problems with ill-conditioned Jacobians. In the current paper, we alleviate these restrictions with a new quantum solver based on Singular Value Decomposition (SVD) and simulate flow past a 2D cylinder. The fidelity of the SVD based quantum solver in predicting the flow past 2D cylinder is computed along with an assessment of errors. Classical and quantum solutions for the flow are compared for different resolutions. Finally, we discuss variation in the solutions based on number of shots used.

Gottiparthi, Kalyan [ORNL] (ORCID:0000000213540255↗

NASA NTRS1984

Efficient spares matrix multiplication scheme for the CYBER 203

This work has been directed toward the development of an efficient algorithm for performing this computation on the CYBER-203. The desire to provide software which gives the user the choice between the often conflicting goals of minimizing central processing (CPU) time or storage requirements has led to a diagonal-based algorithm in which one of three types of storage is selected for each diagonal. For each storage type, an initialization sub-routine estimates the CPU and storage requirements based upon results from previously performed numerical experimentation. These requirements are adjusted by weights provided by the user which reflect the relative importance the user places on the resources. The three storage types employed were chosen to be efficient on the CYBER-203 for diagonals which are sparse, moderately sparse, or dense; however, for many densities, no diagonal type is most efficient with respect to both resource requirements. The user-supplied weights dictate the choice.

Lambiotte, J. J., Jr.↗

NASA NTRS1993

Multi Wave Link: An interactive database for co-ordination of multiwavelength programs

Multi Wave Link is an operational database used by the international astronomical community to plan and coordinate multiwavelength observational campaigns on various celestial objects. This facility has been and continues to be an essential tool for the organization of numerous simultaneous ground-based and satellite observations. The Multi Wave Link system has both an interactive component and an electronic mail alert notice component. The interactive portion contains a database of schedules from several of the world's larger observatories and orbiting satellites. Lists of observers, observatories, and their available instrumentation are additionally contained in the system. Another feature added to the software allows the user to search the Royal Greenwich Observatory e-mail listing of international astronomers. This capability is often used by astronomers to find the electronic address of colleagues for improved communication. However, the most productive aspect of the Multi Wave Link system appears to be one of the simplest parts of the system: the electronic mail alert notices for observing campaigns. Information useful in planning the structure of future astronomical databases can be obtained by studying patterns of use of the Multi Wave Link system. This paper analyzes 22 months of Multi Wave Link usage from Sep. 1991 - Jul. 1993.

Cordova, France↗

NASA NTRS2003

Hyper-X Stage Separation Trajectory Validation Studies

An independent twelve degree-of-freedom simulation of the X-43A separation trajectory was created with the Program to Optimize Simulated trajectories (POST II). This simulation modeled the multi-body dynamics of the X-43A and its booster and included the effect of two pyrotechnically actuated pistons used to push the vehicles apart as well as aerodynamic interaction forces and moments between the two vehicles. The simulation was developed to validate trajectory studies conducted with a 14 degree-of-freedom simulation created early in the program using the Automatic Dynamic Analysis of Mechanics Systems (ADAMS) simulation software. The POST simulation was less detailed than the official ADAMS-based simulation used by the Project, but was simpler, more concise and ran faster, while providing similar results. The increase in speed provided by the POST simulation provided the Project with an alternate analysis tool. This tool was ideal for performing separation control logic trade studies that required the running of numerous Monte Carlo trajectories.

Tartabini, Paul V.↗

NASA NTRS2004

Theory, Modeling, Software and Hardware Development for Analytical and Computational Materials Science

The focus of this Cooperative Agreement between the Computational Materials Laboratory (CML) of the Processing Science and Technology Branch of the NASA Glenn Research Center (GRC) and the Department of Theoretical and Applied Mathematics at The University of Akron was in the areas of system development of the CML workstation environment, modeling of microgravity and earth-based material processing systems, and joint activities in laboratory projects. These efforts complement each other as the majority of the modeling work involves numerical computations to support laboratory investigations. Coordination and interaction between the modelers, system analysts, and laboratory personnel are essential toward providing the most effective simulations and communication of the simulation results. Toward these means, The University of Akron personnel involved in the agreement worked at the Applied Mathematics Research Laboratory (AMRL) in the Department of Theoretical and Applied Mathematics while maintaining a close relationship with the personnel of the Computational Materials Laboratory at GRC. Network communication between both sites has been established. A summary of the projects we undertook during the time period 9/1/03 - 6/30/04 is included.

Young, Gerald W.↗

NASA NTRSDate not supplied

FATE: The drifting Fish Aggregating Device (dFAD) TrajEctory Modeling Tool for Marine Protected Area Management

Drifting fish aggregating devices (dFADs) routinely enter marine protected areas (MPAs) and may undermine MPA protections by drifting out of the MPA with the aggregated fish biomass, or grounding and damaging sensitive coral reef habitats. MPA managers must decide whether to deploy resources in response to dFAD intrusions. To address this issue, we propose to quantify dFAD activity in relation to ocean currents, fish biomass, and animal telemetry at Palmyra Atoll, part of the Pacific Remote Islands Marine National Monument in the central Pacific Ocean. Specifically, we propose to develop the dFAD TrajEctory Tool (FATE). FATE is an innovative decision support tool that will use NASA observations and numerical models to predict future dFAD trajectories and inform TNC and USFWS whether they should deploy tactical resources (boats, personnel) to monitor, intercept, or retrieve dFADs that have entered the Refuge. The objectives are to use NASA observational constraints on ocean winds and currents to assist with the ecological management of the Palmyra Atoll NWR and MPA. Specifically, we will deliver an operational software tool that quantifies the grounding risk associated with each tracked dFAD and decision support for grounding risk mitigation via intercept at sea. This project addresses Element 3.3: Protected area management of the 2022 Ecological Conservation Solicitation by developing a tool needed by MPA managers to make tactical and strategic decisions focused on improving the effectiveness of MPAs. By quantifying the riskof dFADs, this project will help monitor and better inform the deployment of tactical (ships/personnel) and strategic (legislative) resources to better manage MPAs. This project is a collaboration between The Nature Conservancy, who operate long-term projects within the Palmyra MPA, and the U.S. Fish and Wildlife Service, who have the authority to make decisions related to its management. We expect that the results of our proposal will benefit marine resources within the Palmyra MPA and could be transferred to other remote MPAs within the US and other island nations within the Pacific Ocean.

TrajEctory↗

NASA NTRS2003

Software To Secure Distributed Propulsion Simulations

Distributed-object computing systems are presented with many security threats, including network eavesdropping, message tampering, and communications middleware masquerading. NASA Glenn Research Center, and its industry partners, has taken an active role in mitigating the security threats associated with developing and operating their proprietary aerospace propulsion simulations. In particular, they are developing a collaborative Common Object Request Broker Architecture (CORBA) Security (CORBASec) test bed to secure their distributed aerospace propulsion simulations. Glenn has been working with its aerospace propulsion industry partners to deploy the Numerical Propulsion System Simulation (NPSS) object-based technology. NPSS is a program focused on reducing the cost and time in developing aerospace propulsion engines

Blaser, Tammy M.↗

DOE OSTI2020

Towards Use of Mixed Precision in ECP Math Libraries [Exascale Computing Project]

The use of multiple types of precision in mathematical software has the potential to increase its performance on new heterogeneous architectures. The xSDK project focuses both on the investigation and development of multiprecision algorithms as well as their inclusion into xSDK member libraries. This report summarizes current efforts on including and/or using mixed precision capabilities in the math libraries Ginkgo, heFFTe, hypre, MAGMA, PETSc/TAO, SLATE, SuperLU, and Trilinos, including KokkosKernels. It contains both numerical results from libraries that already provide mixed precision capabilities, as well as descriptions of the strategies to incorporate multiprecision into established libraries.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Towards Use of Mixed Precision in ECP Math Libraries

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1994

The 1994 research and technology report at the Goddard Space Flight Center

The breadth of subject material in this 1994 edition of the Research and Technology Report illustrates the broad scope of activities at the Goddard Space Flight Center. The numerous entries dealing with data processing and visualization show the strong emphasis on data and its interpretation. Reports are presented in the following sections: data processing and visualization; space sciences - high energy astronomy, solar system, and new techniques; earth system science - atmospheres, oceans and ice, solid earth, and soils and vegetation; networks, planning, and information systems - mission scheduling and operations, spacecraft operation and status, software engineering, and infrastructure support; engineering and materials - spacecraft subsystems, launch vehicles, thermal control, new mechanisms, and testing and evaluation; and flight projects.

Soffen, Gerald↗

NASA NTRS2003

Computational Aspects of Data Assimilation and the ESMF

The scientific challenge of developing advanced data assimilation applications is a daunting task. Independently developed components may have incompatible interfaces or may be written in different computer languages. The high-performance computer (HPC) platforms required by numerically intensive Earth system applications are complex, varied, rapidly evolving and multi-part systems themselves. Since the market for high-end platforms is relatively small, there is little robust middleware available to buffer the modeler from the difficulties of HPC programming. To complicate matters further, the collaborations required to develop large Earth system applications often span initiatives, institutions and agencies, involve geoscience, software engineering, and computer science communities, and cross national borders.The Earth System Modeling Framework (ESMF) project is a concerted response to these challenges. Its goal is to increase software reuse, interoperability, ease of use and performance in Earth system models through the use of a common software framework, developed in an open manner by leaders in the modeling community. The ESMF addresses the technical and to some extent the cultural - aspects of Earth system modeling, laying the groundwork for addressing the more difficult scientific aspects, such as the physical compatibility of components, in the future. In this talk we will discuss the general philosophy and architecture of the ESMF, focussing on those capabilities useful for developing advanced data assimilation applications.

daSilva, A.↗

NASA NTRS2004

Instrumentation for Studies of Electron Emission and Charging From Insulators

Making measurements of electron emission properties of insulators is difficult since insulators can charge either negatively or positively under charge particle bombardment. In addition, high incident energies or high fluences can result in modification of a material s conductivity, bulk and surface charge profile, structural makeup through bond breaking and defect creation, and emission properties. We discuss here some of the charging difficulties associated with making insulator-yield measurements and review the methods used in previous studies of electron emission from insulators. We present work undertaken by our group to make consistent and accurate measurements of the electron/ion yield properties for numerous thin-film and thick insulator materials using innovative instrumentation and techniques. We also summarize some of the necessary instrumentation developed for this purpose including fast response, low-noise, high-sensitivity ammeters; signal isolation and interface to standard computer data acquisition apparatus using opto-isolation, sample-and-hold, and boxcar integration techniques; computer control, automation and timing using Labview software; a multiple sample carousel; a pulsed, compact, low-energy, charge neutralization electron flood gun; and pulsed visible and UV light neutralization sources. This work is supported through funding from the NASA Space Environments and Effects Program and the NASA Graduate Research Fellowship Program.

Thomson, C. D.↗

NASA NTRS2005

AirShow 1.0 CFD Software Users' Guide

AirShow is visualization post-processing software for Computational Fluid Dynamics (CFD). Upon reading binary PLOT3D grid and solution files into AirShow, the engineer can quickly see how hundreds of complex 3-D structured blocks are arranged and numbered. Additionally, chosen grid planes can be displayed and colored according to various aerodynamic flow quantities such as Mach number and pressure. The user may interactively rotate and translate the graphical objects using the mouse. The software source code was written in cross-platform Java, C++, and OpenGL, and runs on Unix, Linux, and Windows. The graphical user interface (GUI) was written using Java Swing. Java also provides multiple synchronized threads. The Java Native Interface (JNI) provides a bridge between the Java code and the C++ code where the PLOT3D files are read, the OpenGL graphics are rendered, and numerical calculations are performed. AirShow is easy to learn and simple to use. The source code is available for free from the NASA Technology Transfer and Partnership Office.

Mohler, Stanley R., Jr.↗

NASA NTRSDate not supplied

Camera Calibration and Alignment Metrology at Johnson Space Center’s Electro-Optics Laboratory

It is increasingly common to see spacecraft equipped with cameras for the purpose of navigation. Images are either sent to Earth or processed autonomously on-board to provide information about the vehicle’s position, velocity, and/or attitude. These can be images of stars or celestial bodies for absolute navigation, or images of another spacecraft for relative navigation. While monocular cameras do not provide range information, the images they capture can be processed to determine bearing vectors to target objects within the camera’s field of view. For a camera to be effective in navigation, it must be carefully calibrated and aligned. This involves accurately modeling the optical effects that govern the projection of line-of-sight directions onto the camera’s pixels and determining the camera’s orientation relative to the spacecraft’s reference frame. Engineers at Johnson Space Center’s Electro-Optics Lab regularly perform camera inspection, calibration, and alignment metrology. This was done for the Orion Optical Navigation (OpNav) Camera, the Orion Docking Camera (DCAM), and for numerous cameras belonging to commercial partners. The nature of optical navigation means that cameras must be well-calibrated and their attitude well understood to provide high accuracy bearing measurements to the navigation filter. The stringent accuracy requirements for Orion could not have been met using traditional checkerboard camera calibration or by simply relying on design drawings. This paper details the hardware, software, techniques, and algorithms used by the EOL team to achieve this level of accuracy.

Paul D Mckee↗

NASA NTRSDate not supplied

Camera Calibration and Alignment Metrology at Johnson Space Center’s Electro-Optics Laboratory

Paul McKee↗

DOE OSTI2023

PTM‐Psi : A python package to facilitate the computational investigation of p ost‐ t ranslational m odification on p rotein s tructures and their i mpacts on dynamics and functions

Abstract Post‐translational modification (PTM) of a protein occurs after it has been synthesized from its genetic template, and involves chemical modifications of the protein's specific amino acid residues. Despite of the central role played by PTM in regulating molecular interactions, particularly those driven by reversible redox reactions, it remains challenging to interpret PTMs in terms of protein dynamics and function because there are numerous combinatorially enormous means for modifying amino acids in response to changes in the protein environment. In this study, we provide a workflow that allows users to interpret how perturbations caused by PTMs affect a protein's properties, dynamics, and interactions with its binding partners based on inferred or experimentally determined protein structure. This Python‐based workflow, called PTM‐Psi , integrates several established open‐source software packages, thereby enabling the user to infer protein structure from sequence, develop force fields for non‐standard amino acids using quantum mechanics, calculate free energy perturbations through molecular dynamics simulations, and score the bound complexes via docking algorithms. Using the S ‐nitrosylation of several cysteines on the GAP2 protein as an example, we demonstrated the utility of PTM‐Psi for interpreting sequence–structure–function relationships derived from thiol redox proteomics data. We demonstrate that the S ‐nitrosylated cysteine that is exposed to the solvent indirectly affects the catalytic reaction of another buried cysteine over a distance in GAP2 protein through the movement of the two ligands. Our workflow tracks the PTMs on residues that are responsive to changes in the redox environment and lays the foundation for the automation of molecular and systems biology modeling.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Computational studies of impurity migration during induction stirring of molten uranium

Understanding and controlling impurity behavior in actinide metal casting processes are foundational for efficient part production yet remain major challenges for researchers and industry. To help provide insight regarding impurity distribution during actinide metal casting, we have developed computational fluid dynamics (CFD) models for a laboratory-scale system using commercial and open-source code. Multiple simulation frameworks allow for improved confidence in the resulting outputs, while taking advantage of the maturity and convenience offered by commercial platforms and simultaneously maintaining the transparency and flexibility often provided by open-source software. Here, we describe multiple experiment-informed models designed to simulate a specific laboratory system in which uranium melt, containing a known starting concentration of carbon impurity, is electromagnetically stirred in an induction furnace. Here, the goal of the simulations is to predict the motion of uranium carbide microparticles in the velocity field of the melt. Prior to simulating the uranium-carbon system, numerical models were validated using a previously published nonradioactive experimental system. Effects of the size and shape of impurity particles in the models were investigated and agree with experimental findings. Simulation of smaller particles (< 50 µm) shows more homogenous distribution throughout the stirred melt. With increased particle size (100 µm), the body forces, which include the buoyancy force, dominate over the drag force, causing larger particles to move toward the crucible walls and upward in the system.

36 MATERIALS SCIENCE↗

NASA NTRS1990

Machine learning research 1989-90

Multifunctional knowledge bases offer a significant advance in artificial intelligence because they can support numerous expert tasks within a domain. As a result they amortize the costs of building a knowledge base over multiple expert systems and they reduce the brittleness of each system. Due to the inevitable size and complexity of multifunctional knowledge bases, their construction and maintenance require knowledge engineering and acquisition tools that can automatically identify interactions between new and existing knowledge. Furthermore, their use requires software for accessing those portions of the knowledge base that coherently answer questions. Considerable progress was made in developing software for building and accessing multifunctional knowledge bases. A language was developed for representing knowledge, along with software tools for editing and displaying knowledge, a machine learning program for integrating new information into existing knowledge, and a question answering system for accessing the knowledge base.

Porter, Bruce W.↗