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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 829 records · Page 46

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DOE OSTI2026

Scientific Core Library Stack (SCLS) v2026

SCLS (Scientific Core Library Stack) is an opinionated build and packaging system for scientific computing libraries developed at Lawrence Berkeley National Laboratory. It produces a coherent, reproducible stack of numerical libraries — including BLAS/LAPACK, MPI, sparse direct and iterative solvers, graph partitioners, and parallel I/O libraries (e.g., PETSc, SLEPc, HDF5, NetCDF, MUMPS, OpenBLAS) — that work together without manual repair by downstream scientific software. From a single recipe-and-flavor model, SCLS produces native RPM packages for RHEL-family Linux, DEB packages for Debian/Ubuntu, direct Unix-style prefix installs for HPC and locked-down environments, and native macOS builds. Multiple build "flavors" (e.g., GCC+OpenBLAS, GCC+MKL, Intel+MKL, debug) coexist in distinct prefixes on the same host. Compared to general-purpose meta-build frameworks, SCLS is deliberately curated rather than infinitely configurable. It enforces deterministic, audit-friendly behavior: explicit build dependencies, no silent feature autodetection, a clear open-source license policy, and rpath-based runtime linkage so installs integrate cleanly with standard package-manager workflows.

Messe, Christian [Lawrence Berkeley National Labor↗

DOE OSTI2024

Modeling Partial Reflection Paths for Infrasound Analysis

Numerical methods enabling simulation of scattered and partially reflected infrasonic propagation paths produced by interaction with fine-scale structure in the middle atmosphere have been implemented in the infraGA ray tracing software. This capability enables simulation of ensonification in the classical stratospheric “shadow zone” that has been observed during the Humming Roadrunner and LSECE surface explosion campaigns as well as in other data sets. In the case of LSECE, a pair of stations roughly 140 kilometers east of the source location observed arrivals with celerities (horizontal group velocities) slightly slower than observed stratospheric paths at similar azimuths. The arrivals exhibited increasing trace velocity later in the wavetrain indicating a steepening of the arrival path for longer or slower propagation paths. Simulation of partially reflected paths using the updated infraGA software methods finds good agreement between observed and predicted infrasonic ensonification at these locations within the stratospheric shadow zone. Further development of the partial reflection physics and comparison with other data sets is needed to more robustly understand how such anomalous infrasonic signals can be predicted; however, the demonstration of this capability is a promising first step in such analyses.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1977

Thermal radiation analysis system (TRASYS 2), programmer's manual

TRASYS, the Thermal Radiation Analysis System, is a digital computer software system with a generalized capability to solve the radiation-related aspects of thermal analysis problems. When used in conjunction with a generalized thermal analysis program such as the Systems Improved Numerical Differencing Analyzer (SINDA) program, any thermal problem that can be expressed in terms of a lumped parameter, radiation conductor thermal network can be solved. The function of TRASYS is twofold. It provides: 1) Internode radiation interchange data; 2) Incident and absorbed heat rate data from environmental radiant heat sources. Data of both types are provided in a format directly usable by the thermal analyzer programs.

Connor, R. J.↗

NASA NTRS1980

Data reduction by computer processing

The automated analysis of remote sensing data, specifically digital processing of LANDSAT or other image data in numerical form was considered in a technical workshop which covered the teaching of digital image processing, including both theoretical and applied subjects and laboratory experience, and also reviewed NASA developed image processing software, and hardware/software systems employed at NASA-Ames Research Center in support of the Western Regional Applications Program (WRAP). A course titled Image Processing Lab, one of two courses required for a graduate minor in remote sensing at Arizona is examined as well as the rationale, content, and hardware/software support for this course.

Lumb, D. R.↗

NASA NTRS1981

User's Manual: Thermal Radiation Analysis System TRASYS 2

A digital computer software system with generalized capability to solve the radiation related aspects of thermal analysis problems is presented. When used in conjunction with a generalized thermal analysis program such as the systems improved numerical differencing analyzer program, any thermal problem that can be expressed in terms of a lumped parameter R-C thermal network can be solved. The function of TRASYS is twofold. It provides: (a) Internode radiation interchange data; and (b) Incident and absorbed heat rate data from environmental radiant heat sources. Data of both types is provided in a format directly usable by the thermal analyzer programs. The system allows the user to write his own executive or driver program which organizes and directs the program library routines toward solution of each specific problem in the most expeditious manner. The user also may write his own output routines, thus the system data output can directly interface with any thermal analyzer using the R-C network concept.

Jensen, C. L.↗

NASA NTRS1982

Structural dynamics payload loads estimates

Methods for the prediction of loads on large space structures are discussed. Existing approaches to the problem of loads calculation are surveyed. A full scale version of an alternate numerical integration technique to solve the response part of a load cycle is presented, and a set of short cut versions of the algorithm developed. The implementation of these techniques using the software package developed is discussed.

Engels, R. C.↗

NASA NTRS1991

Enhancing aeropropulsion research with high-speed interactive computing

NASA-Lewis has committed to a long range goal of creating a numerical test cell for aeropropulsion research and development. Efforts are underway to develop a first generation Numerical Propulsion System Simulation (NPSS). The NPSS will provide a unique capability to numerically simulate advanced propulsion systems from nose to tail. Two essential ingredients to the NPSS are: (1) experimentally validated Computational Fluid Dynamics (CFD) codes; and (2) high performing computing systems (hardware and software) that will permit those codes to be used efficiently. To this end, NASA-Lewis is using high speed, interactive computing as a means for achieving Integrated CFD and Experiments (ICE). The development is described of a prototype ICE system for multistage compressor flow physics research.

Szuch, John R.↗

NASA NTRS1991

Enhancing aeropropulsion research with high-speed interactive computing

Szuch, John R.↗

NASA NTRS2018

Analytic Expressions for Derivatives from Series Solutions to the Three Body Problem

This paper presents a notation system to facilitate to solution of diﬀerential equations via Taylor series expansions and applies it to solve the circular restricted three body problem. Unlike previous Taylor series methods in the astrodynamics literature, computer algebra solvers are not used. Instead the notation system allows one to solve a system of diﬀerential equations analytically “by hand” without resorting to computer algebra software. This method produces recurrence relations explicitly in terms of a sequence of derivatives of the state with respect to time for the coeﬃcients of Taylor Series solutions that can be evaluated numerically or manipulated further to investigate properties of the solution. For example, additional derivatives with respect to other parameters may also be found, including those that describe the dependence of the solution on initial conditions.

Strange, Nathan↗

DOE OSTI2024

Large language model evaluation for high–performance computing software development

We apply AI-assisted large language model (LLM) capabilities of GPT-3 targeting high-performance computing (HPC) kernels for (i) code generation, and (ii) auto-parallelization of serial code in C ++, Fortran, Python and Julia. Our scope includes the following fundamental numerical kernels: AXPY, GEMV, GEMM, SpMV, Jacobi Stencil, and CG, and language/programming models: (1) C++ (e.g., OpenMP [including offload], OpenACC, Kokkos, SyCL, CUDA, and HIP), (2) Fortran (e.g., OpenMP [including offload] and OpenACC), (3) Python (e.g., numpy, Numba, cuPy, and pyCUDA), and (4) Julia (e.g., Threads, CUDA.jl, AMDGPU.jl, and KernelAbstractions.jl). Kernel implementations are generated using GitHub Copilot capabilities powered by the GPT-based OpenAI Codex available in Visual Studio Code given simple + + prompt variants. To quantify and compare the generated results, we propose a proficiency metric around the initial 10 suggestions given for each prompt. For auto-parallelization, we use ChatGPT interactively giving simple prompts as in a dialogue with another human including simple “prompt engineering” follow ups. Results suggest that correct outputs for C++ correlate with the adoption and maturity of programming models. For example, OpenMP and CUDA score really high, whereas HIP is still lacking. We found that prompts from either a targeted language such as Fortran or the more general-purpose Python can benefit from adding language keywords, while Julia prompts perform acceptably well for its Threads and CUDA.jl programming models. Finally, we expect to provide an initial quantifiable point of reference for code generation in each programming model using a state-of-the-art LLM. Overall, understanding the convergence of LLMs, AI, and HPC is crucial due to its rapidly evolving nature and how it is redefining human-computer interactions.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1985

LAMPS software and mesoscale prediction studies

The full-physics version of the LAMPS model has been implemented on the Perkin-Elmer computer. In Addition, LAMPS graphics processors have been rewritten to the run on the Perkin-Elmer and they are currently undergoing final testing. Numerical experiments investigating the impact of convective parameterized latent heat release on the evolution of a precipitating storm have been performed and the results are currently being evaluated. Curent efforts include the continued evaluation of the impact of initial conditions on LAMPS model results. This work will help define measurement requirements for future research field projects as well as for observations in support of operational forecasts. Also, the impact of parameterized latent heat on the evolution of precipitating systems is continuing. This research is in support of NASA's proposed Earth Observation Mission (EOM).

Perkey, D. J.↗

DOE OSTI2023

Numerical Methods to Evaluate Hyperelastic Transducers: Hexagonal Distributed Embedded Energy Converters

Hexagonal distributed embedded energy converters, also known as hexDEECs, are centimeter-scale energy transducers that leverage variable capacitance to generate electricity when their hyperelastic structure is dynamically deformed. To better understand, characterize, and optimize hexDEEC designs, a series of numerical methods and techniques were developed to model the hyperelastic mechanics of hexDEECs, electrostatic properties, and electricity generation characteristics. The numerical methods developed for the hyperelastic structural analysis were corroborated by empirical results from another study, and the models and equations for capacitance, electrostatic forces, and electrical potential energy were derived from fundamental electrostatic equations. These methods and techniques were implemented within the STAR-CCM+ multiphysics software Version 2020.3 (15.06.008) environment. Results from this analysis revealed methodologies and techniques necessary to model the energy converters, which will enable future exploration and optimization of more specific designs and corresponding applications.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

MAPPRAISER: A massively parallel map-making framework for multi-kilo pixel CMB experiments

Forthcoming cosmic microwave background (CMB) polarized anisotropy experiments have the potential to revolutionize our understanding of the Universe and fundamental physics. The sought-after, tale-telling signatures will be however distributed over voluminous data sets which these experiments will collect. These data sets will need to be efficiently processed and unwanted contributions due to astrophysical, environmental, and instrumental effects characterized and efficiently mitigated in order to uncover the signatures. This poses a significant challenge to data analysis methods, techniques, and software tools which will not only have to be able to cope with huge volumes of data but to do so with unprecedented precision driven by the demanding science goals posed for the new experiments. A keystone of efficient CMB data analysis is solvers of very large linear systems of equations. Such systems appear in very diverse contexts throughout CMB data analysis pipelines, however they typically display similar algebraic structures and can therefore be solved using similar numerical techniques. Linear systems arising in the so-called map-making problem are one of the most prominent and common ones. In this work we present a massively parallel, flexible and extensible framework, comprised of a numerical library, MIDAPACK, and a high level code, MAPPRAISER, which provide tools for solving efficiently such systems. Here, the framework implements iterative solvers based on conjugate gradient techniques: enlarged and preconditioned using different preconditioners. We demonstrate the framework on simulated examples reflecting basic characteristics of the forthcoming data sets issued by ground-based and satellite-borne instruments, executing it on as many as 16,384 compute cores. The software is developed as an open source project freely available to the community at: https://github.com/B3Dcmb/midapack.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2014

Grid2: A Program for Rapid Estimation of the Jovian Radiation Environment: A Numeric Implementation of the GIRE2 Jovian Radiation Model for Estimating Trapped Radiation for Mission Concept Studies

Grid2 is a program that utilizes the Galileo Interim Radiation Electron model 2 (GIRE2) Jovian radiation model to compute fluences and doses for Jupiter missions. (Note: The iterations of these two softwares have been GIRE and GIRE2; likewise Grid and Grid2.) While GIRE2 is an important improvement over the original GIRE radiation model, the GIRE2 model can take as long as a day or more to compute these quantities for a complete mission. Grid2 fits the results of the detailed GIRE2 code with a set of grids in local time and position thereby greatly speeding up the execution of the model--minutes as opposed to days. The Grid2 model covers the time period from 1971 to 2050and distances of 1.03 to 30 Jovian diameters (Rj). It is available as a direct-access database through a FORTRAN interface program. The new database is only slightly larger than the original grid version: 1.5 gigabytes (GB) versus 1.2 GB.

Europa↗

DOE OSTI2020

Solving complex eigenvalue problems on a quantum annealer with applications to quantum scattering resonances

Quantum computing is a new and rapidly evolving paradigm for solving chemistry problems. In previous work, we developed the Quantum Annealer Eigensolver (QAE) and applied it to the calculation of the vibrational spectrum of a molecule on the D-Wave quantum annealer. However, the original QAE methodology was applicable to real symmetric matrices only. For many physics and chemistry problems, the diagonalization of complex matrices is required. For example, the calculation of quantum scattering resonances can be formulated as a complex eigenvalue problem where the real part of the eigenvalue is the resonance energy and the imaginary part is proportional to the resonance width. In the present work, we generalize the QAE to treat complex matrices: first complex Hermitian matrices and then complex symmetric matrices. These generalizations are then used to compute a quantum scattering resonance state in a 1D model potential for O + O collisions. These calculations are performed using both a software (classical) annealer and hardware annealer (the D-Wave 2000Q). The results of the complex QAE are also benchmarked against a standard linear algebra library (LAPACK). Furthermore, this work presents the first numerical solution of a complex eigenvalue problem of any kind on a quantum annealer, and it is the first treatment of a quantum scattering resonance on any quantum device.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

DFT-based QM/MM with Particle-Mesh Ewald for Direct, Long-Range Electrostatic Embedding

In this work, we present a DFT-based, QM/MM implementation with long-range electrostatic embedding achieved by direct real-space integration of the particle mesh Ewald (PME) computed electrostatic potential. The key transformation is the interpolation of the electrostatic potential from the PME grid to the DFT quadrature grid, from which integrals are easily evaluated utilizing standard DFT machinery. We provide benchmarks of the numerical accuracy with choice of grid size and real-space corrections, and demonstrate that good convergence is achieved while introducing nominal computational overhead. Furthermore, the approach requires only small modification to existing software packages, as is demonstrated with our implementation in the OpenMM and Psi 4 software. After presenting convergence benchmarks, we evaluate the importance of long-range electrostatic embedding in three solute/solvent systems modeled with QM/MM. Water and BMIM/BF 4 ionic liquid were considered as "simple" and "complex" solvents respectively, with water and p-phenylenediamine (PPD) solute molecules treated at QM level of theory. While electrostatic embedding with standard real-space truncation may introduce negligible error for simple systems such as water solute in water solvent, errors become more significant when QM/MM is applied to complex solvents such as ionic liquids. An extreme example is the electrostatic embedding energy for oxidized PPD in BMIM/BF 4 for which real-space truncation produces severe error even at 2-3 nm cutoff distances. This latter example illustrates that utilization of QM/MM to compute redox potentials within concentrated electrolytes/ionic media requires carefully chosen long-range electrostatic embedding algorithms, with our presented algorithm providing a general and robust approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

Markov Chains For Testing Redundant Software

Preliminary design developed for validation experiment that addresses problems unique to assuring extremely high quality of multiple-version programs in process-control software. Approach takes into account inertia of controlled system in sense it takes more than one failure of control program to cause controlled system to fail. Verification procedure consists of two steps: experimentation (numerical simulation) and computation, with Markov model for each step.

White, Allan L.↗

NASA NTRS1997

SimGraph: A Flight Simulation Data Visualization Workstation

Today's modern flight simulation research produces vast amounts of time sensitive data, making a qualitative analysis of the data difficult while it remains in a numerical representation. Therefore, a method of merging related data together and presenting it to the user in a more comprehensible format is necessary. Simulation Graphics (SimGraph) is an object-oriented data visualization software package that presents simulation data in animated graphical displays for easy interpretation. Data produced from a flight simulation is presented by SimGraph in several different formats, including: 3-Dimensional Views, Cockpit Control Views, Heads-Up Displays, Strip Charts, and Status Indicators. SimGraph can accommodate the addition of new graphical displays to allow the software to be customized to each user s particular environment. A new display can be developed and added to SimGraph without having to design a new application, allowing the graphics programmer to focus on the development of the graphical display. The SimGraph framework can be reused for a wide variety of visualization tasks. Although it was created for the flight simulation facilities at NASA Langley Research Center, SimGraph can be reconfigured to almost any data visualization environment. This paper describes the capabilities and operations of SimGraph.

Kaplan, Joseph A.↗