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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

High Performance Computing Systems Tools, Visualization, and Management

High Performance Computing (HPC) systems are complex setups of servers, storage devices, network switches, and cables that are specifically designed to accommodate hundreds of users running highly computationally intensive applications at a time. These applications require numerous softwares, licenses, and various levels of storage as well. All of these resources must be monitored and managed by HPC administrators, which presents a daunting task. In this project, I created numerous software tools as part of an HPC Visualization and Management system, which is now used by HPC administrators on a daily basis.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1989

Computer image generation: Reconfigurability as a strategy in high fidelity space applications

The demand for realistic, high fidelity, computer image generation systems to support space simulation is well established. However, as the number and diversity of space applications increase, the complexity and cost of computer image generation systems also increase. One strategy used to harmonize cost with varied requirements is establishment of a reconfigurable image generation system that can be adapted rapidly and easily to meet new and changing requirements. The reconfigurability strategy through the life cycle of system conception, specification, design, implementation, operation, and support for high fidelity computer image generation systems are discussed. The discussion is limited to those issues directly associated with reconfigurability and adaptability of a specialized scene generation system in a multi-faceted space applications environment. Examples and insights gained through the recent development and installation of the Improved Multi-function Scene Generation System at Johnson Space Center, Systems Engineering Simulator are reviewed and compared with current simulator industry practices. The results are clear; the strategy of reconfigurability applied to space simulation requirements provides a viable path to supporting diverse applications with an adaptable computer image generation system.

Bartholomew, Michael J.↗
NASA NTRS1982

Determination of normal modes from measured complex modes

A technique is presented for computing a set of normal modes from a set of measured complex modes. The number of elements in the modal vectors, which is equal to the number of measurements, can be larger than the number of modes under consideration. It is also shown that the practice of normal mode approximation to complex modes can lead to very large errors when the modes are too complex. A numerical example and a simulated experiment illustrate the concepts discussed and support the theory presented.

Ibrahim, S. R.↗
NASA NTRS1990

A novel potential/viscous flow coupling technique for computing helicopter flow fields

Because of the complexity of helicopter flow field, a zonal method of analysis of computational aerodynamics is required. Here, a new procedure for coupling potential and viscous flow is proposed. An overlapping, velocity coupling technique is to be developed with the unique feature that the potential flow surface singularity strengths are obtained directly from the Navier-Stokes at a smoother inner fluid boundary. The closed-loop iteration method proceeds until the velocity field is converged. This coupling should provide the means of more accurate viscous computations of the near-body and rotor flow fields with resultant improved analysis of such important performance parameters as helicopter fuselage drag and rotor airloads.

Summa, J. Michael↗
NASA NTRS1989

Parallel algorithms and archtectures for computational structural mechanics

The determination of the fundamental (lowest) natural vibration frequencies and associated mode shapes is a key step used to uncover and correct potential failures or problem areas in most complex structures. However, the computation time taken by finite element codes to evaluate these natural frequencies is significant, often the most computationally intensive part of structural analysis calculations. There is continuing need to reduce this computation time. This study addresses this need by developing methods for parallel computation.

Patrick, Merrell↗
DOE OSTI2026

Integrative computational investigation of the spectroscopy, dynamics, and controlling of molecular excitons in complex environments (Final Technical Report)

The major goal of this research project was to advance theoretical and computational capability to describe the dynamics and the spectroscopy of molecular excitons as reliably and efficiently as possible. Outcomes of the project contributed to new understanding of the interaction between light and molecular materials and ensuing dynamics of excited electronic states. These can assist experimentalists in developing novel methods to utilize quantum properties of molecules and molecular excitons for new energy harvesting and quantum information processing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Designing molecular qubits: computational insights into first-row and group 6 transition metal complexes

In the realm of optically addressable qubits, a previously synthesized and characterized Cr( IV ) pseudo-tetrahedral complex, featuring four strongly donating ligands surrounding the chromium center, has demonstrated potential as a qubit candidate. This study proposes analogs of this complex through a metal substitution strategy, extending the investigation to different complexes based on metal centers selected from first-row and Group 6 transition metals. Computational modeling based on multiconfigurational methods CASPT2 and MC-PDFT was utilized to calculate energy gaps between ground and excited electronic spin states, and zero-field splitting parameters. Simulations were applied to each equilibrium geometry and related deformations based on vibrational modes. All results align with previous experimental findings, but also show that qubits based on V and Ti centers could be more electronically stable than the Cr one, suggesting a lower electronic features dependency from their related geometry. In some cases geometrical deformations provide changes in relative energy gaps between triplet and singlet excited state, that could potentially swap, offering a different initialization process, and some inspiration for ligand design based on such deformations. Additionally, this study identifies an unsynthesized Ti( II ) compound as a promising candidate for molecular qubits. This finding highlights the role of computational multireference methods in the rational design of qubit systems.

Sauza-de la Vega, Arturo [Univ. of Chicago, IL (Un↗
DOE OSTI2022

Quantum Distributed Unit Commitment: An Application in Microgrids

The dawn of quantum computing brings on a revolution in the way combinatorially complex power system problems such as Unit Commitment are solved. The Unit Commitment problem complexity is expected to increase in the future because of the trend toward the increase of penetration of intermittent renewables. Even though quantum computing has proven effective for solving a host of problems, its applications for power systems’ problems have been rather limited. Here, in this paper, a quantum unit commitment is innovatively formulated and the quantum version of the decomposition and coordination alternate direction method of multipliers (ADMM) is established. The above is achieved by devising quantum algorithms and by exploiting the superposition and entanglement of quantum bits (qubits) for solving subproblems, which are then coordinated through ADMM to obtain feasible solutions. The main contributions of this paper include: 1) the innovative development of a quantum model for Unit Commitment; 2) development of decomposition and coordination-supported framework which paves the way for the utilization of limited quantum resources to potentially solve the large-scale discrete optimization problems; 3) devising the novel quantum distributed unit commitment (QDUC) to solve the problem in a larger scale than currently available quantum computers are capable of solving. The QDUC results are compared with those from its classical counterpart, which validate the efficacy of quantum computing.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2016

Development of a High-Order Space-Time Matrix-Free Adjoint Solver

The growth in computational power and algorithm development in the past few decades has granted the science and engineering community the ability to simulate flows over complex geometries, thus making Computational Fluid Dynamics (CFD) tools indispensable in analysis and design. Currently, one of the pacing items limiting the utility of CFD for general problems is the prediction of unsteady turbulent ows.1{3 Reynolds-averaged Navier-Stokes (RANS) methods, which predict a time-invariant mean flowfield, struggle to provide consistent predictions when encountering even mild separation, such as the side-of-body separation at a wing-body junction. NASA's Transformative Tools and Technologies project is developing both numerical methods and physical modeling approaches to improve the prediction of separated flows. A major focus of this e ort is efficient methods for resolving the unsteady fluctuations occurring in these flows to provide valuable engineering data of the time-accurate flow field for buffet analysis, vortex shedding, etc. This approach encompasses unsteady RANS (URANS), large-eddy simulations (LES), and hybrid LES-RANS approaches such as Detached Eddy Simulations (DES). These unsteady approaches are inherently more expensive than traditional engineering RANS approaches, hence every e ort to mitigate this cost must be leveraged. Arguably, the most cost-effective approach to improve the efficiency of unsteady methods is the optimal placement of the spatial and temporal degrees of freedom (DOF) using solution-adaptive methods.

Adjoint↗
NASA NTRS2002

Progress Toward Generation of a Navier-Stokes Database for a Harrier in Ground Effect

The Harrier YAV-8B aircraft is capable of vertical and short-field take-off and landing (V/STOL) by directing its four exhaust nozzles toward the ground, or conventional flight by rotating its nozzles into a horizontal position. The British Royal Air Force and the United States Marine Corps have used this aircraft for more than 30 years to provide a quick reaction time for troop support, and reduce the need for long runways. The success of this powered-lift (PL) vehicle has also prompted the more recent design of the Joint Strike Fighter (JSF). However there are significant safety issues that must be addressed when operating a PL vehicle in close proximity to the ground. Hot Gas Ingestion (HGI) by the inlets can result in a rapid loss of powered lift; and high-speed jet flows along the ground plane can induce low pressures underneath the vehicle, causing a 'suck-down' effect. Under these conditions, departure from controlled flight may occur. Moreover, unsteady ground vortices and jet fountains can affect the aircraft,s controllability and its proximity to ground troops. The viscous, time-dependent flow fields of PL vehicles are difficult to accurately and efficiently predict using Computational Fluid Dynamics (CFD). A number of researchers have used the time-dependent Reynolds-averaged Navier-Stokes (RANS) equations to compute flows for single and multiple jets in a cross-flow. A few have added some geometric complexity to the problem by computing flows for jet-augmented delta wings near a ground plane. Smith et.al. computed for the first time a single RANS solution about a simplified Harrier. This geometry included a fuselage, wing, leading edge root extension (LERX), inlets, and exhaust nozzles. All of these investigations cite two practical problems with computing these flows: 1) the need for improved solution accuracy; and, 2) the need for faster solution methods. We view the need for faster solution methods as key to improving the solution accuracy and making this class of computation more routine. One can hardly refine grids, explore the use of advanced turbulence models, and generate databases when it takes weeks of dedicated computer time for a single solution. Chaderjian, Ahmad, Pandya, and Murman have focused on reducing the time-to-solution for this very difficult and complex problem through process automation and exploitation of parallel computing. They began with the Harrier geometry reported, and added a deflected wing flap and empennage for greater realism. To date more than 80 solutions have been carried out. This paper will describe this process and progress made in reducing the time required to generate a simple longitudinal force and moment database for a Harrier in ground effect. It shows a typical snap-shot from an unsteady streakline animation, where fluid particles are colored by temperature. The ground vortex and a jet-fountain vortex are highlighted. It also shows a similar streakline image, where HGI occurs due to the vehicle in close proximity to the ground. It is show the mean lift coefficient as a function of angle of attack and height. The angle of attack range was 4 deg less than or = alpha less than or = 10 deg with an increment of 1 degree, and the height range was 10 ft less than or = h less than or = 30ft with an increment of 5 feet. This 35 solution database was extended to over 2500 cases using a monotone cubic-spline interpolation procedure. The suck-down effect (reduction of lift near the ground) is highlighted in the figure. The "cushion effect," the conventional reduction of lift as the vehicle moves out of ground effect, is also indicated. All 35 RANS solutions were obtained using 952 Silicon Graphics Origin 2000 and 3000 processors in dedicated mode for one week. Typically, 112 processors were assigned to each case. Some other cases used fewer processors to utilize all available CPUS. The final paper will report on the automation of the solution process, including: grid generation, job monitoring, solution completion criteria, and post processing. Moreover, improvements in parallel efficiency for a dual time-step algorithm for the RANS equations will also be presented. Results will be discussed in detail using unsteady streakline flow visualization to correlate unsteady flow structures with dominant aerodynamic frequencies. The stability derivatives, CL, and CL, will also be presented.

Chaderjian, Neal M.↗
NASA NTRS1992

Distributed project scheduling at NASA: Requirements for manual protocols and computer-based support

The increasing complexity of space operations and the inclusion of interorganizational and international groups in the planning and control of space missions lead to requirements for greater communication, coordination, and cooperation among mission schedulers. These schedulers must jointly allocate scarce shared resources among the various operational and mission oriented activities while adhering to all constraints. This scheduling environment is complicated by such factors as the presence of varying perspectives and conflicting objectives among the schedulers, the need for different schedulers to work in parallel, and limited communication among schedulers. Smooth interaction among schedulers requires the use of protocols that govern such issues as resource sharing, authority to update the schedule, and communication of updates. This paper addresses the development and characteristics of such protocols and their use in a distributed scheduling environment that incorporates computer-aided scheduling tools. An example problem is drawn from the domain of Space Shuttle mission planning.

Richards, Stephen F.↗
DOE OSTI2024

ECP libraries and tools: An overview

The Exascale Computing Project (ECP) Software Technology and Co-Design teams addressed the growing complexities in high-performance computing (HPC) by developing scalable software libraries and tools that leverage exascale system capabilities. As we enter the exascale era, the need for reusable, optimized software solutions that can handle the unique challenges posed by these systems becomes increasingly important. The primary challenges the ECP teams faced were to create software libraries and tools that are performant on exascale architectures and portable and usable across diverse hardware platforms. Efforts addressed issues related to concurrent execution, memory management, and the integration of heterogeneous computing resources, such as GPUs from multiple vendors. The ECP’s strategy involved a structured development process encompassing the creation, optimization, and deployment of software in collaboration with industry, academia, and national laboratories. The project was organized into several technical areas: co-design of domain-specific suites with target applications, programming models and runtimes, development tools, mathematical libraries, data and visualization tools, and software ecosystem and delivery mechanisms. ECP has successfully developed a large portfolio of software libraries and tools that demonstrate significant improvements in performance and scalability on exascale systems. These products have been integrated into the Department of Energy’s computing facilities, supporting various scientific applications and ensuring robust performance across different hardware setups. ECP advancements in software development for exascale computing highlight the importance of a collaborative and adaptive approach to handling next-generation HPC systems complexities. The lessons learned emphasize the need for continuous engagement with end-users and vendors, and the importance of maintaining a balance between innovation and practical implementation. Future efforts will focus on ensuring scalability, keeping pace with rapid hardware advancements, and further enhancing the interoperability and usability of the software ecosystem. In conclusion, subsequent articles in this special issue provide in-depth discussions and case studies into specific library and tool efforts.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

MSTor 2023 : A new version of the computer code for multistructural torsional anharmonicity, now with automatic torsional identification using redundant internal coordinates

The MSTor program is a computer program for calculating partition functions and thermodynamic functions of complex gas-phase molecules with multiple torsions; the multi-structural approximation with torsional anharmonicity (MS-T) can be used based on either a coupled torsional potential or an uncoupled torsional potential. The program can also carry out calculations in the multiple-structure local harmonic (MS-LH) approximation or multi-structural local quasiharmonic (MS-LQ) approximation or by the dual-level MS-T method. Furthermore, the program package includes eight utility codes that can be used as stand-alone programs to help the user to generate the input files for the code or to generate comparison results. The 2023 version of MSTor includes a new capability, namely automatic identification of torsional modes with redundant internal coordinates.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1986

Analysis and performance prediction of scramjet inlets utilizing a three-dimensional Navier-Stokes code

A series of inlet analysis codes (2-D, axisymmetric, 3-D) were developed which can analyze complicated flow through complex inlet geometries in a reasonably efficient manner. The codes were verified and are being used extensively to analyze practical inlet geometries both at Langley as well as industries. Newly installed VPS 32 computer will allow more complex configurations to be analyzed. Scalar FORTRAN versions are available to increase transportability of the codes for use on other Scalar computers and on the Cray vector processing computer.

Kumar, Ajay↗
DOE OSTI2023

Efficient Reformulation of Linear and Nonlinear Solid-Phase Diffusion in Lithium-ion Battery Models using Symmetric Polynomials: Mass Conservation and Computational Efficiency

Lithium-ion batteries are typically modeled using porous electrode theory coupled with various transport and reaction mechanisms, along with suitable discretization or approximations for the solid-phase diffusion equation. The solid-phase diffusion equation represents the main computational burden for typical pseudo-2-dimensional (p2D) models since these equations in the pseudo r -dimension must be solved at each point in the computational grid. This substantially increases the complexity of the model as well as the computational time. Traditional approaches towards simplifying solid-phase diffusion possess certain significant limitations, especially in modeling emerging electrode materials which involve phase changes and variable diffusivities. A computationally efficient representation for solid-phase diffusion is discussed in this paper based on symmetric polynomials using Orthogonal Collocation and Galerkin formulation (weak form). A systematic approach is provided to increase the accuracy of the approximation (p form in finite element methods) to enable efficient simulation with a minimal number of semi-discretized equations, ensuring mass conservation even for non-linear diffusion problems involving variable diffusivities. These methods are then demonstrated by incorporation into the full p2D model, illustrating their advantages in simulating high C-rates and short-time dynamic operation of Lithium-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2022

Modeling Analog Tile-Based Accelerators Using SST

Analog computing has been widely proposed to improve the energy efficiency of multiple important workloads including neural network operations, and other linear algebra kernels. To properly evaluate analog computing and explore more complex workloads such as systems consisting of multiple analog data paths, system level simulations are required. Moreover, prior work on system architectures for analog computing often rely on custom simulators creating signficant additional design effort and complicating comparisons between different systems. To remedy these issues, this report describes the design and implementation of a flexible tile-based analog accelerator element for the Structural Simulation Toolkit (SST). The element focuses on heavily on the tile controller—an often neglected aspect of prior work—that is sufficiently versatile to simulate a wide range of different tile operations including neural network layers, signal processing kernels, and generic linear algebra operations without major constraints. The tile model also interoperates with existing SST memory and network models to reduce the overall development load and enable future simulation of heterogeneous systems with both conventional digital logic and analog compute tiles. Finally, both the tile and array models are designed to easily support future extensions as new analog operations and applications that can benefit from analog computing are developed.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2004

Topography Modeling in Atmospheric Flows Using the Immersed Boundary Method

Numerical simulation of flow over complex geometry needs accurate and efficient computational methods. Different techniques are available to handle complex geometry. The unstructured grid and multi-block body-fitted grid techniques have been widely adopted for complex geometry in engineering applications. In atmospheric applications, terrain fitted single grid techniques have found common use. Although these are very effective techniques, their implementation, coupling with the flow algorithm, and efficient parallelization of the complete method are more involved than a Cartesian grid method. The grid generation can be tedious and one needs to pay special attention in numerics to handle skewed cells for conservation purposes. Researchers have long sought for alternative methods to ease the effort involved in simulating flow over complex geometry.

Ackerman, A. S.↗
NASA NTRS1979

Programs for high-speed Fourier, Mellin and Fourier-Bessel transforms

Several FORTRAN program modules for performing one-dimensional and two-dimensional discrete Fourier transforms, Mellin, and Fourier-Bessel transforms are described along with programs that realize the algebra of high speed Fourier transforms on a computer. The programs can perform numerical harmonic analysis of functions, synthesize complex optical filters on a computer, and model holographic image processing methods.

Ikhabisimov, D. K.↗