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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Parallel Object-Oriented Computation Applied to a Finite Element Problem

The conventional wisdom in the scientific computing community is that the best way to solve large-scale numerically intensive scientific problems on today's parallel MIMD computers is to use Fortran or C programmed in a data-parallel style using low-level message-passing primitives. This approach inevitably leads to nonportable codes, extensive development time, and restricts parallel programming to the domain of the expert programmer. We believe that these problems are not inherent to parallel computing but are the result of the tools used. We will show that comparable performance can be achieved with little effort if better tools that present higher level abstractions are used.

parallel object-oriented computation scientific pr↗
DOE OSTI2021

Designing Energy-Efficient Quantum Computers Through Prediction and Reduction of Cooling Requirements for Cryogenic Electronics

Quantum computing has been identified as a “wild card” by the International Energy Agency in predicting future global data center energy usage. This is primarily because both uncertainty in the extent to which quantum computing will be adopted, and uncertainty in the power consumption of individual quantum data centers. Unlike the classical counterparts, quantum computers need to be maintained at near absolute zero, requiring energy-intensive cryogenic cooling systems. Therefore, as quantum computers scale up from existing 50 qubit technology demonstrations to the 10,000 to 100,000 qubit systems that will be able to solve complex problems, the energy consumption of both the electronics and the required cooling systems will also increase. To predict this scaling, this work analyzes the energy requirements for both computation and cooling of quantum hardware. We show that the energy requirements for cooling of quantum computers is determined by several computing system parameters, including the number and type of physical qubits, the operating temperature, the packaging efficiency of the system, and the split between circuits operating at cryogenic temperatures and those operating at room temperature. The energy requirements can then be found based on thermal system parameters such as cooling efficiency and cryostat heat transfer. Analysis of these parameters shows that the energy required for cooling is significantly larger than that required for computation, a reversal from energy usage patterns seen in conventional computing. The results and discussions provide a road-map for creating energy efficient quantum computers through the selection of computer architectures and cryogenic system configurations that minimize cooling requirements.

energy efficiency↗
DOE OSTI2024

Association Kinetics for Perfluorinated n -Alkyl Radicals

Radical-radical reaction channels are important in the pyrolysis and oxidation chemistry of perfluoroalkyl substances (PFAS). In particular, unimolecular dissociation reactions within unbranched n-perfluoroalkyl chains, and their corresponding reverse barrierless association reactions, are expected to be significant contributors to the gas-phase thermal decomposition of families of species such as perfluorinated carboxylic acids and perfluorinated sulfonic acids. Unfortunately, experimental data for these reactions are scarce and uncertain. Furthermore, obtaining reliable theoretical predictions for such reactions is a laborious and computationally intensive task. Here, in this work, the chemical kinetics of the various association/decomposition reactions producing/decomposing the C 2 -C 4 series of unbranched n-perfluoroalkanes (C 2 F 6 , C 3 F 8 , and C 4 F 10 ) are examined using state-of-the-art ab initio transition-state-theory-based master-equation calculations. The variable-reaction-coordinate transition-state theory (VRC-TST) formalism is employed in computing the microcanonical and canonical rates for the association reactions. Reaction thermochemistry is obtained via composite quantum chemistry calculations and the laddering of error-canceling reaction schemes via a connectivity-based hierarchy approach employing ANL1/ANL0-style reference energies. Lennard-Jones collision model parameters for the considered systems were estimated by a direct dynamics approach, and collisional energy transfer parameters were obtained from analogies to systems of similar size and heavy-atom connectivity. A one-dimensional master equation approach was used to convert the microcanonical rate coefficients from the VRC-TST analysis into temperature- and pressure-dependent rate constants for the association reactions and the reverse dissociation reactions. The data are reported in standardized formats for usage in comprehensive chemical kinetic models for PFAS thermal destruction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Single-pixel interior filling function approach for detecting and correcting errors in particle tracking

We present a general method for detecting and correcting biases in the outputs of particle-tracking experiments. Our approach is based on the histogram of estimated positions within pixels, which we term the single-pixel interior filling function (SPIFF). We use the deviation of the SPIFF from a uniform distribution to test the veracity of tracking analyses from different algorithms. Unbiased SPIFFs correspond to uniform pixel filling, whereas biased ones exhibit pixel locking, in which the estimated particle positions concentrate toward the centers of pixels. Although pixel locking is a well-known phenomenon, we go beyond existing methods to show how the SPIFF can be used to correct errors. Here, the key is that the SPIFF aggregates statistical information from many single-particle images and localizations that are gathered over time or across an ensemble, and this information augments the single-particle data. We explicitly consider two cases that give rise to significant errors in estimated particle locations: undersampling the point spread function due to small emitter size and intensity overlap of proximal objects. In these situations, we show how errors in positions can be corrected essentially completely with little added computational cost. Additional situations and applications to experimental data are explored in SI Appendix. In the presence of experimental-like shot noise, the precision of the SPIFF-based correction achieves (and can even exceed) the unbiased Cramér–Rao lower bound. We expect the SPIFF approach to be useful in a wide range of localization applications, including single-molecule imaging and particle tracking, in fields ranging from biology to materials science to astronomy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

A Combined Computational, Experimental, and Technology Development Approach to In-Space Laser Manufacturing Maturation at NASA Marshall Space Flight Center

In-space manufacturing (ISM) is emerging as a field vital to continued access and capabilities in the space environment. NASA Marshall Space Flight Center (MSFC) is advancing the frontier of in-space laser manufacturing (ISLM) techniques through work initially focused on maturing laser beam welding (LBW) and laser forming (LF) for use in space. Such techniques proffer the ability to assemble and join structures in space from sheet metal or other stock – extant satellites, in situ resource utilization of Lunar regolith, etc. – by forming to desired shapes and then joining via in-space welding (ISW). ISLM processes are useful for assembly, joining, modification, and repair of structures in free space and on the Lunar surface such as large observatories, antennas, trusses, blast/thermal/radiation shields, pressure vessels, and more. However, these techniques are not yet qualified & certified (Q&C) for regular application in space. It would be prohibitively expensive, laborious, and time-consuming to perform Q&C via traditional experimental approaches as data collection & experimentation in space is resource-intensive. As such, benchmark experiments and focused, properly instrumented technology demonstration efforts in space can collect sufficient data that – when combined with verified computational models in an integrated computational materials engineering (ICME) approach – can validate ICME tools capable of translating more readily obtained ground data to in-space, in situ, computationally informed Q&C of ISLM techniques. Several ISLM projects at MSFC are obtaining the data required to validate ICME tools through both ground and flight experiments. A parabolic flight experiment of LBW under vacuum is manifested for August 2024, including both microgravity and Lunar gravity profiles. This collaboration with the Ohio State University is investigating common aerospace alloys such as 316L stainless steel, 2219 aluminum alloy, and Ti64 titanium alloy. In situ data collection includes videography, thermography, and reference thermocouples to build a thermal model of the welds. This will elucidate the relevant physics when combined with post-flight microstructural examination and mechanical testing. MSFC is also progressing towards a suborbital flight experiment of LBW under vacuum, which could provide reams of data on ISW during sustained, high-quality reduced gravity. The effect of combined thermal (cryogenic and high-temperature) and vacuum exposure on both LBW (NASA-funded) and LF (DARPA-funded) is being investigated through ground experiments. In addition to the copious data collected during these ground experiments, ruggedization of LBW hardware will also be pursued. The datasets from these experiments will be used to validate computational models which will inform future ISLM efforts in an ICME framework. A variety of techniques across lengths scales, from CALPHAD-driven thermodynamics & kinetics to phase field modeling of solidification to kinetic Monte Carlo simulations of grain evolution at the mesoscale, will be employed to accelerate the infusion and eventual Q&C of LBW and LF for use in space. The development of data-driven surrogate models to bridge ground to flight experiments and thereby reduce the need for resource-intensive experiments in space will also be investigated. These ICME techniques, surrogate models, and datasets from ground testing can also be employed to advance manufacturing in terrestrial environments.

in-space welding↗
DOE OSTI2015

MODELING SOLAR CORONAL BRIGHT-POINT OSCILLATIONS WITH MULTIPLE NANOFLARE HEATED LOOPS

Intensity oscillations of coronal bright points (BPs) have been studied for the past several years. It has been known for a while that these BPs are closed magnetic loop-like structures. However, the initiation of such intensity oscillations is still an enigma. There have been many suggestions to explain these oscillations, but so far modeling such BPs has not been explored. Using a multithreaded nanoflare heated loop model we study the behavior of such BPs in this work. We compute typical loop lengths of BPs using potential field-line extrapolation of available data, and set this as the length of our simulated loops. We produce intensity-like observables through forward modeling and analyze the intensity time series using wavelet analysis, as was done by previous observers. The result reveals similar intensity oscillation periods reported in past observations. It is suggested these oscillations are actually shock wave propagations along the loop. We also show that if one considers different background subtractions, one can extract adiabatic standing modes from the intensity time-series data as well, both from the observed and simulated data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Leveraging FPGA Advantages for Quicker Data Processing for LBNF

The Long Baseline Neutrino Facility (LBNF) will deliver a 2.4 MW muon neutrino beam from Fermilab to the Deep Underground Neutrino Experiment (DUNE), requiring unprecedented precision in beamline alignment to achieve DUNE's neutrino oscillation measurement goals. Vertical misalignments of beamline components as small as 0.5 mm can contribute 6-7\% uncertainty in predicted neutrino flux, necessitating sub-0.1 mm alignment monitoring capabilities. The Horn Location Sensor (HLS) system employs frequency sweep interferometry (FSI) in a distributed hydrostatic leveling network to achieve the required precision under harsh radiation conditions up to 5000 kRad/year. Traditional FSI implementations suffer from laser sweep nonlinearities that degrade resolution and require computationally intensive post-processing corrections using gas reference cells. This work presents a real-time FPGA-based implementation of the HLS data acquisition and processing system using a sweep tracker interferometer for dynamic sweep linearization. The system utilizes a PYNQ-Z2 FPGA with programmable logic implementing parallel 16k-point FFT processing across four channels, synchronized by the sweep tracker signal to eliminate post-processing requirements. Spectral performance testing demonstrates significant improvements in peak sharpness compared to traditional fixed-frequency digitization. The FPGA implementation enables real-time displacement monitoring with processing speeds orders of magnitude faster than software-based approaches, essential for the operational requirements of LBNF's eventual distributed sensor network. This advancement in real-time FSI processing directly supports DUNE's precision neutrino physics program by providing the rapid feedback necessary for maintaining stringent beamline alignment tolerances during high-power beam operations.

Rossel, Jacob↗
NASA NTRS1973

Analysis of low energy electrons

Simultaneous observations of low energy electrons in the plasma sheet and in the auroral zone were analyzed. Data from the MIT plasma experiment on the OGO-3 satellite and from the Lockheed experiment on the OV1-18 satellite were processed and compared. The OV1-18 carried thirteen magnetic electron spectrometers designed to measure the intensity, angular, and energy distributions of the auroral electrons and protons in the energy range below 50 keV. Two computer programs were developed for reduction of the OV1-18 data. One program computed the various plasma properties at one second intervals as a function of Universal Time and pitch angle; the other program produced survey plots showing the outputs of the various detectors on the satellite as a function of time on a scale of approximately 100 seconds per cm. The OV1-18 data exhibit the high degree of variability associated with substorm controlled phenomena.

Sharp, R. D.↗
DOE OSTI2017

Building near-real-time processing pipelines with the spark-MPI platform

Advances in detectors and computational technologies provide new opportunities for applied research and the fundamental sciences. Concurrently, dramatic increases in the three V's (Volume, Velocity, and Variety) of experimental data and the scale of computational tasks produced the demand for new real-time processing systems at experimental facilities. Recently, this demand was addressed by the Spark-MPI approach connecting the Spark data-intensive platform with the MPI high-performance framework. In contrast with existing data management and analytics systems, Spark introduced a new middleware based on resilient distributed datasets (RDDs), which decoupled various data sources from high-level processing algorithms. The RDD middleware significantly advanced the scope of data-intensive applications, spreading from SQL queries to machine learning to graph processing. Spark-MPI further extended the Spark ecosystem with the MPI applications using the Process Management Interface. The paper explores this integrated platform within the context of online ptychographic and tomographic reconstruction pipelines.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1996

Geodata Modeling and Query in Geographic Information Systems

Geographic information systems (GIS) deal with collecting, modeling, man- aging, analyzing, and integrating spatial (locational) and non-spatial (attribute) data required for geographic applications. Examples of spatial data are digital maps, administrative boundaries, road networks, and those of non-spatial data are census counts, land elevations and soil characteristics. GIS shares common areas with a number of other disciplines such as computer- aided design, computer cartography, database management, and remote sensing. None of these disciplines however, can by themselves fully meet the requirements of a GIS application. Examples of such requirements include: the ability to use locational data to produce high quality plots, perform complex operations such as network analysis, enable spatial searching and overlay operations, support spatial analysis and modeling, and provide data management functions such as efficient storage, retrieval, and modification of large datasets; independence, integrity, and security of data; and concurrent access to multiple users. It is on the data management issues that we devote our discussions in this monograph. Traditionally, database management technology have been developed for business applications. Such applications require, among other things, capturing the data requirements of high-level business functions and developing machine- level implementations; supporting multiple views of data and yet providing integration that would minimize redundancy and maintain data integrity and security; providing a high-level language for data definition and manipulation; allowing concurrent access to multiple users; and processing user transactions in an efficient manner. The demands on database management systems have been for speed, reliability, efficiency, cost effectiveness, and user-friendliness. Significant progress have been made in all of these areas over the last two decades to the point that many generalized database platforms are now available for developing data intensive applications that run in real-time. While continuous improvement is still being made at a very fast-paced and competitive rate, new application areas such as computer aided design, image processing, VLSI design, and GIS have been identified by many as the next generation of database applications. These new application areas pose serious challenges to the currently available database technology. At the core of these challenges is the nature of data that is manipulated. In traditional database applications, the database objects do not have any spatial dimension, and as such, can be thought of as point data in a multi-dimensional space. For example, each instance of an entity EMPLOYEE will have a unique value corresponding to every attribute such as employee id, employee name, employee address and so on. Thus, every Employee instance can be thought of as a point in a multi-dimensional space where each dimension is represented by an attribute. Furthermore, all operations on such data are one-dimensional. Thus, users may retrieve all entities satisfying one or more constraints. Examples of such constraints include employees with addresses in a certain area code, or salaries within a certain range. Even though constraints can be specified on multiple attributes (dimensions), the search for such data is essentially orthogonal across these dimensions.

Adam, Nabil↗
DOE OSTI2015

Compiler-Directed Transformation for Higher-Order Stencils

As the cost of data movement increasingly dominates performance, developers of finite-volume and finite-difference solutions for partial differential equations (PDEs) are exploring novel higher-order stencils that increase numerical accuracy and computational intensity. This paper describes a new compiler reordering transformation applied to stencil operators that performs partial sums in buffers, and reuses the partial sums in computing multiple results. This optimization has multiple effect son improving stencil performance that are particularly important to higher-order stencils: exploits data reuse, reduces floating-point operations, and exposes efficient SIMD parallelism to backend compilers. We study the benefit of this optimization in the context of Geometric Multigrid (GMG), a widely used method to solvePDEs, using four different Jacobi smoothers built from 7-, 13-, 27-and 125-point stencils. We quantify performance, speedup, andnumerical accuracy, and use the Roofline model to qualify our results. Ultimately, we obtain over 4× speedup on the smoothers themselves and up to a 3× speedup on the multigrid solver. Finally, we demonstrate that high-order multigrid solvers have the potential of reducing total data movement and energy by several orders of magnitude.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

The Data Mine model for accessible partnerships in data science

Abstract The Data Mine at Purdue University is a pioneering experiential learning community for undergraduate and graduate students of any background to learn data science. The first data‐intensive experience embedded in a large learning community, The Data Mine had nearly 1300 students in academic year (AY) 2022–2023 and nearly 1700 students for AY 2023–2024. The Data Mine embodies data‐infused education, research, and collaboration. Students learn Python, R, SQL, and shell‐scripting, while working on weekly projects within a high‐performance computing (HPC) cluster. In the Corporate Partners cohort, students work on teams of 5–15 students, led by a paid student team leader. Each cohort follows an Agile approach, working on data‐intensive projects provided by industry partners and mentored by company employees. Students develop professional and data skills throughout the academic year, from August through April. Many students return in subsequent years to the program, increasing their tenure with a Corporate Partner. Student teams are inherently interdisciplinary; students from 133 different majors are involved in the program, ranging from new incoming students through PhD level students. These interdisciplinary teams of students bring new perspectives to challenging problems in which data science is a key part of the solution. The interdisciplinary teams foster an environment of synthesis with ideas and solutions. Students come together with different life experiences, different levels of technical skill, but also varying ways they navigate paths to solutions because of the variety of majors represented, resulting in a more creative and robust solution than a traditional data science program. This article is categorized under: Applications of Computational Statistics > Education in Computational Statistics

Betz, Margaret A.↗
DOE OSTI2020

Rucio beyond ATLAS: experiences from Belle II, CMS, DUNE, EISCAT3D, LIGO/VIRGO, SKA, XENON

For many scientific projects, data management is an increasingly complicated challenge. The number of data-intensive instruments generating unprecedented volumes of data is growing and their accompanying workflows are becoming more complex. Their storage and computing resources are heterogeneous and are distributed at numerous geographical locations belonging to different administrative domains and organisations. These locations do not necessarily coincide with the places where data is produced nor where data is stored, analysed by researchers, or archived for safe long-term storage. To fulfil these needs, the data management system Rucio has been developed to allow the high-energy physics experiment ATLAS at LHC to manage its large volumes of data in an efficient and scalable way. But ATLAS is not alone, and several diverse scientific projects have started evaluating, adopting, and adapting the Rucio system for their own needs. As the Rucio community has grown, many improvements have been introduced, customisations have been added, and many bugs have been fixed. Additionally, new dataflows have been investigated and operational experiences have been documented. In this article we collect and compare the common successes, pitfalls, and oddities that arose in the evaluation efforts of multiple diverse experiments, and compare them with the ATLAS experience. This includes the high-energy physics experiments Belle II and CMS, the neutrino experiment DUNE, the scattering radar experiment EISCAT3D, the gravitational wave observatories LIGO and VIRGO, the SKA radio telescope, and the dark matter search experiment XENON.

Lassnig, Mario↗
DOE OSTI2013

A digitizer based compact digital spectrometer for ion beam analysis using field programmable gate arrays and various energy algorithms

We report on the implementation of a compact multi-detector fully digital spectrometer and data acquisition system at a nuclear microprobe for ion beam analysis and imaging. The spectrometer design allows for system scalability with no restriction on the number of detectors. It consists of four-channel high-speed digitizer modules for detector signal acquisition and one low-speed digital-to-analog converter (DAC) module with two DAC channels and additional general purpose inputs/outputs to control ion beam scanning and data acquisition. Each digitizer module of the spectrometer provides its own Field Programmable Gate Array (FPGA) as digital signal processing unit to analyze detector signals as well as to synchronize the ion beam position in hard real-time. With the customized FPGA designs for all modules, all calculation intensive tasks are executed inside the modules, which reduces significantly the data stream to and CPU load on the control computer. To achieve an optimal energy resolution for all detector/preamplifier pulse shape characteristics, a user-definable infinite impulse response filter with high throughput for energy determination was implemented. The new spectrometer has an online data analysis feature, a compact size, and is able to process any type of detector signals such as particle induced x-ray emission, Rutherford backscattering spectrometry, or scanning transmission ion microscopy.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Surface plasmon coupled emission studies on engineered thin film hybrids of nano α−Al{sub 2}O{sub 3} on silver

We report the first time engineering and fabrication of a novel thin film hybrid of nano α-alumina doped in a polyvinyl alcohol (PVA) matrix along with rhodamine b (Rh.B) on a silver thin film. Silver films of 50 nm thickness on glass slides were fabricated by thermal evaporation. Nano α-alumina was synthesized through the combustion route and characterized by XRD. The α-alumina was dispersed in the PVA-Rh.B matrix by tip sonication. The resultant solution was spin coated on the Ag thin film at 3000 rpm to generate an overcoat of ∼30 nm. We have designed and constructed an opto-mechanical setup for performing the SPCE studies. Excitation with a 532 nm continuous laser, led to the coupling of the energy of Rh.B emission to the surface plasmon modes of silver. The emission @ 580 nm was recorded using an Ocean Optics(copyright, serif) fiber optic spectrometer. Calculation of the ratio of signal intensity between the directional SPCE and isotropic fluorescence gives us the factor of signal enhancements which SPCE offers. We report an '8 fold' signal enhancement attributed to SPCE arising from the metal oxide doped thin film hybrid. We observed only a '5 fold' signal enhancement in the case of a thin film hybrid without α-alumina. The emission was also 92% P-polarized which is in coherence with the theory of SPCE. The greater degree of signal enhancement observed in the α-alumina doped thin film substrate can be attributed to the surface roughness which alumina offers to silver, which along with the porous nature of alumina enables a greater degree of adsorption of Rh.B which results in a higher emission intensity. Computational modeling was also performed, based on surface plasmon resonance (SPR) calculations to provide theoretical background to observed experimental data. The α-alumina thin film hybrid can be extended as an economical sensing platform towards the high sensitive detection of analytes.

36 MATERIALS SCIENCE↗
DOE OSTI2014

The 'last mile' of data handling: Fermilab's IFDH tools

IFDH (Intensity Frontier Data Handling), is a suite of tools for data movement tasks for Fermilab experiments and is an important part of the FIFE[2] (Fabric for Intensity Frontier [1] Experiments) initiative described at this conference. IFDH encompasses moving input data from caches or storage elements to compute nodes (the 'last mile' of data movement) and moving output data potentially to those caches as part of the journey back to the user. IFDH also involves throttling and locking to ensure that large numbers of jobs do not cause data movement bottlenecks. IFDH is realized as an easy to use layer that users call in their job scripts (e.g. 'ifdh cp'), hiding the low level data movement tools. One advantage of this layer is that the underlying low level tools can be selected or changed without the need for the user to alter their scripts. Logging and performance monitoring can also be added easily. This system will be presented in detail as well as its impact on the ease of data handling at Fermilab experiments.

Lyon, Adam L.↗
DOE OSTI2018

Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water

Electron-hole excitation theory is used to unveil the role of nuclear quantum effects on the x-ray absorption spectral signatures of water, whose structure is computed via path-integral molecular dynamics with the MB-pol intermolecular potential model. Compared to spectra generated from the classically modeled water, quantum nuclei introduce important effects on the spectra in terms of both the energies and line shapes. Fluctuations due to delocalized protons influence the short-range ordering of the hydrogen bond network via changes in the intramolecular covalence, which broaden the preedge spectra. For intermediate-range and long-range ordering, quantum nuclei approach the neighboring oxygen atoms more closely than classical protons, promoting an “icelike” spectral feature with the intensities shifted from the main edge to the postedge. Computed spectra are in nearly quantitative agreement with the available experimental data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗