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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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NASA NTRS2014

Generalized Linear Covariance Analysis

This talk presents a comprehensive approach to filter modeling for generalized covariance analysis of both batch least-squares and sequential estimators. We review and extend in two directions the results of prior work that allowed for partitioning of the state space into solve-for'' and consider'' parameters, accounted for differences between the formal values and the true values of the measurement noise, process noise, and textita priori solve-for and consider covariances, and explicitly partitioned the errors into subspaces containing only the influence of the measurement noise, process noise, and solve-for and consider covariances. In this work, we explicitly add sensitivity analysis to this prior work, and relax an implicit assumption that the batch estimator's epoch time occurs prior to the definitive span. We also apply the method to an integrated orbit and attitude problem, in which gyro and accelerometer errors, though not estimated, influence the orbit determination performance. We illustrate our results using two graphical presentations, which we call the variance sandpile'' and the sensitivity mosaic,'' and we compare the linear covariance results to confidence intervals associated with ensemble statistics from a Monte Carlo analysis.

n/a↗

NASA NTRS1982

Computer processed LANDSAT data

Background information and exercises are provided to: (1) establish or expand understanding of the concepts, methods, and terminology of computer processing of image producing data; (2) develop insight into the advantages of computer based image processing compared with the photointerpretation approach for processing, classifying, interpreting, and applying remote sensing data; (3) foster a broad perspective on the principal of the main techniques for image enhancement, pattern recognition, and thematic classification; (4) appreciate the pros and cons of batch and interactive modes of image analysis; (5) examine and evaluate some specific computer generated products for subscenes in Pennsylvania and New Jersey; and (6) interrelate these particular examples of output with more theoretical explanations of computer processing strategies and procedures.

Source record↗

DOE OSTI2025

Implementation of McMurchie–Davidson Algorithm for Gaussian AO Integrals Suited for SIMD Processors

We report an implementation of the McMurchie− Davidson evaluation scheme for 1- and 2-particle Gaussian AO integrals designed for processors with Single Instruction Multiple Data (SIMD) instruction sets. Like in our recent MD implementation for graphical processing units (GPUs) [Asadchev, A.; Valeev, E. F.. J. Chem. Phys. 2024, 160, 244109.], variable-sized batches of shellsets of integrals are evaluated at a time. By optimizing for the floating point instruction throughput rather than minimizing the number of operations, this approach achieves up to 50% of the theoretical hardware peak FP64 performance for many common SIMD-equipped platforms (AVX2, AVX512, NEON), which translates to speedups of up to 30 over the state-of-the-art one-shellset-at-a-time implementation of Obara−Saika-type schemes in Libint for a variety of primitive and contracted integrals. As with our previous work, we rely on the standard C++ programming language such as the std::simd standard library feature to be included in the 2026 ISO C++ standard without any explicit code generation to keep the code base small and portable. The implementation is part of the open source LibintX library freely available at https://github.com/ValeevGroup/libintx.

Basis sets↗

DOE OSTI2025

OLCF’s Advanced Computing Ecosystem (ACE): FY25 Update for Ongoing Efforts

The advent of widespread use of artificial intelligence (AI) and machine learning (ML) models in science, coupled with fast data production rates of scientific instruments strain the traditional batch-oriented high-performance computing (HPC) environment. As scientific exploration continues to require more data and faster processing and analysis, new emerging technologies and capabilities to enable cross-facility and time-sensitive workflows are required for seamless integration of HPC and experimental facilities. The Advanced Computing Ecosystem (ACE) is a strategic initiative within the Oak Ridge Leadership Computing Facility (OLCF) established in 2024 to support the development of cutting-edge technologies to advance computational research and infrastructure at OLCF and across the Department of Energy (DOE). Several DOE initiatives are spearheading the evolution of the scientific landscape by blurring facility boundaries and connecting the user facilities to advance scientific capabilities and ensure energy dominance. The DOE Integrated Research Infrastructure (IRI) program is one example that is laying a foundation to support complex cross-facility workflows. The IRI program aims to integrate diverse computational resources, data infrastructures, and scientific instruments to facilitate collaboration and accelerate scientific discovery. The Interconnected Science Ecosystem (INTERSECT) initiative at Oak Ridge National Laboratory (ORNL) is another example that aims to revolutionize scientific research through AI-driven, interconnected autonomous laboratories and research facilities. Finally, the American Science Cloud (AmSC), recently announced in the “One Big Beautiful Bill”, aims to leverage prior infrastructure efforts of the IRI and automation and AI efforts of INTERSECT (and others) to build a federated, AI-augmented AmSC platform to unify the DOE’s computing, experimental, and data resources to catalyze scientific innovation.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1987

Screening Mechanically-Defective Solar Cells

Flexure test eliminates failure-prone wafers before further processing. Probability of cracking of silicon solar cells substantially reduced by mechanical proof testing of silicon wafers before further processing, according to report. Report based on study demonstrating weak wafers eliminated by subjecting all wafers in manufacturing batch to biaxial-flexure test.

Chen, C. P.↗

NASA NTRS2008

Wavenumber Domain Focusing of Squinted SAR Data with a Curved Orbit Geometry

Synthetic Aperture Radar systems provide raw data that need focusing to achieve full-resolution imaging. Current SAR applications, including interferometry, require accurate, phase-preserving, and precisely co-registered coherent images over large ground swaths with the highest achievable resolution. In addition to these challenges, stripmap SAR data may be acquired with an off-broadside (squinted) geometry, either by design or through platform motion. The precise batch focusing of these large aperture and wide bandwidth data sets is known to require a 2D frequency processing approach. The standard wave domain focusing algorithm, however, is only exact for data acquired on a rectilinear trajectory. We investigate a generalization of the standard omega-k focusing formulation that allows curved data acquisition tracks. The new formulation can be used in conjunction with a known extension for conical, squinted imaging grids. The approximations necessary to allow the generalized geometry are analyzed to determine the range of applicability of the proposed algorithm. The theory is validated using data simulated with parameters similar to the UAVSAR L-band SAR system.

curved orbit geometry↗

NASA NTRS2013

Computations on Wings With Full-Span Oscillating Control Surfaces Using Navier-Stokes Equations

A dual-level parallel procedure is presented for computing large databases to support aerospace vehicle design. This procedure has been developed as a single Unix script within the Parallel Batch Submission environment utilizing MPIexec and runs MPI based analysis software. It has been developed to provide a process for aerospace designers to generate data for large numbers of cases with the highest possible fidelity and reasonable wall clock time. A single job submission environment has been created to avoid keeping track of multiple jobs and the associated system administration overhead. The process has been demonstrated for computing large databases for the design of typical aerospace configurations, a launch vehicle and a rotorcraft.

Equations↗

DOE OSTI2025

Autonomous organic synthesis for redox flow batteries via flexible batch Bayesian optimization

Traditional trial-and-error methods for materials discovery are inefficient to meet the urgent demands posed by the rapid progression of climate change. This urgency has driven the increasing interest in integrating robotics and machine learning into materials research to accelerate experimental learning. However, idealized decision-making frameworks to achieve maximum sampling efficiency are not always compatible with high-throughput experimental workflows inside a laboratory. For multi-step chemical processes, differences in hardware capacities can complicate the digital framework by introducing constraints on the maximum number of samples in each step of the experiment, hence causing varying batch sizes in variable selection within the same batch. Therefore, designing flexible sampling algorithms is necessary to accommodate the multi-step synthesis with practical constraints unique to each high-throughput workflow. In this work, we designed and employed three strategies on a high-throughput robotic platform to optimize the sulfonation reaction of redox-active molecules used in flow batteries. Our strategies adapt to the multi-step experimental workflow, where their formulation and heating steps are separate, causing varying batch size requirements. By strategically sampling using clustering and mixed-variable batch Bayesian optimization, we were able to iteratively identify optimal conditions that maximize the yields. Our work presents a flexible approach that allows tailoring the machine learning decision-making to suit the practical constraints in individual high-throughput experimental platforms, followed by performing resource-efficient yield optimization using available open-source Python libraries.

Tamura, Clara [Univ. of Washington, Seattle, WA (U↗

NASA NTRS1974

ASTEP user's guide and software documentation

The Algorithm Simulation Test and Evaluation Program (ASTEP) is a modular computer program developed for the purpose of testing and evaluating methods of processing remotely sensed multispectral scanner earth resources data. ASTEP is written in FORTRAND V on the UNIVAC 1110 under the EXEC 8 operating system and may be operated in either a batch or interactive mode. The program currently contains over one hundred subroutines consisting of data classification and display algorithms, statistical analysis algorithms, utility support routines, and feature selection capability. The current program can accept data in LARSC1, LARSC2, ERTS, and Universal formats, and can output processed image or data tapes in Universal format.

Gliniewicz, A. S.↗

NASA NTRS2000

Does Warming a Lysozyme Solution Cook Ones Data?

Chicken egg white lysozyme has a well characterized thermally driven phase transition. Between pH 4.0 and 5.2, the transition temperature, as defined by the point where the tetragonal and orthorhombic solubility are equal, is a function of the pH, salt (precipitant) type and concentration, and most likely of the buffer concentration as well. This phase transition can be carried out with protein solution alone, prior to the initiation of the crystallization process. We have now measured the kinetics of this process and investigated its reversibility. An aliquot of a stock protein solution is held at a given temperature, and at periodic intervals used to set up batch crystallization experiments. The batch solutions were incubated at 20 C until macroscopic crystals were obtained, at which point the number of crystals in each well were counted. The transition effects increased with temperature, slowly falling off at 30 C with a half time (time to approx. 1/2 the t = 0 number of crystals) of approx. 5 hours, and an estimated half time of approx. 0.5 hours at 43 C. Further, the process was not reversible by simple cooling. After holding a lysozyme solution at 37 C (prior to addition of precipitant) for 16 hours, then cooling and holding it at 4 C, no return to the pre-warmed nucleation kinetics are observed after at least 4 weeks. Thus every thermal excursion above the phase transition point results in a further decrease in the nucleation rate of that solution, the extent being a function of the time and temperature. Orthorhombic lysozyme crystals apparently do not undergo the flow-induced growth cessation of tetragonal lysozyme crystals. We have previously shown that putting the protein in the orthorhombic form does not affect the averaged face growth kinetics, only nucleation, for tetragonal crystals. We may be able to use this differential behavior to elucidate how flow affects tile lysozyme crystal growth process.

Pusey, Marc↗

DOE OSTI2026

Data for An End-to-End Pipeline for Succinic Acid Production at an Industrially Relevant Scale Using Issatchenkia orientalis

Microbial production of succinic acid (SA) at an industrially relevant scale has been hindered by high downstream processing costs arising from neutral pH fermentation for over three decades. Here, we metabolically engineer the acid-tolerant yeast Issatchenkia orientalis for SA production, attaining the highest titers in sugar-based media at low pH (pH 3) in fed-batch fermentations, i.e. 109.5 g/L in minimal medium and 104.6 g/L in sugarcane juice medium. We further perform batch fermentation using sugarcane juice medium in a pilot-scale fermenter (300×) and achieve 63.1 g/L of SA, which can be directly crystallized with a yield of 64.0%. Finally, we simulate an end-to-end low-pH SA production pipeline, and techno-economic analysis and life cycle assessment indicate our process is financially viable and can reduce greenhouse gas emissions by 34–90% relative to fossil-based production processes. We expect I. orientalis can serve as a general industrial platform for production of organic acids.

Metabolomics↗

DOE OSTI2025

A Scalable Gaussian Process Approach to Shear Mapping with MuyGPs

Analysis of cosmic shear is an integral part of understanding structure growth across cosmic time, which in turn provides us with information about the nature of dark energy. Conventional methods generate shear maps from which we can infer the matter distribution in the universe. Current methods (e.g., Kaiser–Squires inversion) for generating these maps, however, are tricky to implement and can introduce bias. Recent alternatives construct a spatial process prior for the lensing potential, which allows for inference of the convergence and shear parameters given lensing shear measurements. Realizing these spatial processes, however, scales cubically in the number of observations—an unacceptable expense as near-term surveys expect billions of correlated measurements. Therefore, we present a linearly scaling shear map construction alternative using a scalable Gaussian process prior called MuyGPs. MuyGPs avoids cubic scaling by conditioning interpolation on only nearest neighbors and fits hyperparameters using batched leave-one-out cross-validation. This work is the first step toward a full, scalable mass mapping method. We work in a simplified regime where we validate our method by interpolating and analyzing maps given noisy point-estimate data from all three shear fields, taken from a suite of N -body ray-tracing simulations. We also show that we can perform these operations at the scale of billions of galaxies on high-performance computing platforms.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1972

NASA work unit system file maintenance manual

The NASA Work Unit System is a management information system for research tasks (i.e., work units) performed under NASA grants and contracts. It supplies profiles on research efforts and statistics on fund distribution. The file maintenance operator can add, delete and change records at a remote terminal or can submit punched cards to the computer room for batch update. The system is designed for file maintenance by a person with little or no knowledge of data processing techniques.

Source record↗

NASA NTRS1980

Analysis of estimation algorithms for autonomous navigation with TDRSS data

Estimation techniques for onboard orbit determination using Tracking and Data Relay Satellite System (TDRSS) data are investigated. The two user satellite orbits studied are similar to Landsat-D (near-circular, 700 kilometers altitude, near-polar inclination). The following estimation algorithms are identified as candidates for use in autonomous navigation: (1) the extended Kalman filter with process noise, (2) the EKF with consider parameters, (3) the sequential Kalman filter with consider parameters, and (4) the batch least-squares differential correction technique. The candidate estimators are evaluated with respect to their performance with both baseline and worst TDRSS measurement errors and tracking configurations.

Dunham, J.↗

NASA NTRS1981

Alternative licensing arrangements and spectrum economics: The case of multipoint distribution service

At present, the Federal Communications Commission assigns radio licenses following a determination of the public interest. Whenever mutually conflicting license applications are filed, the Commission holds a comparative hearing. This assignment mechanism is criticized as cumbersome and unrealiable, and three alternatives are proposed: increasing the available spectrum, and either auctions or lotteries of radio licenses. An analysis is presented of the present system and these alternative arrangments for assigning rights to the frequency spectrum for the Multipoint Distribution Service (MDS). Although MDS is a relatively minor radio service, it serves as a prototype for message distribution services with a large potential for use in business communications. Moreover, the way in which the initial batch of MDS licenses was assigned provides a unique opportunity for empirical work on the economics of the licensing process.

Agnew, C. E.↗

NASA NTRS1983

A noninteractive procedure for land-use determination

A complete operational procedure designed for use by the U.S. Army Corps of Engineers for the determination of land-use information for hydrologic planning purposes is reported. The procedure combines photo interpretation techniques and the batch-mode computer analysis of Landsat digital data. Since the operational constraints preclude the use of dedicated, interactive image processing facilities, several novel approaches to geometric correction, classification, and data input/output were developed. The procedure is summarized, and examples of the application of the procedure to urban watersheds are described. In spite of the constraints, the procedure provides results comparable in accuracy and lower in cost than those provided by commercial services using interactive techniques.

Ford, G. E.↗

NASA NTRS1986

Theoretical kinetic computations in complex reacting systems

Nasa Lewis' studies of complex reacting systems at high temperature are discussed. The changes which occur are the result of many different chemical reactions occurring at the same time. Both an experimental and a theoretical approach are needed to fully understand what happens in these systems. The latter approach is discussed. The differential equations which describe the chemical and thermodynamic changes are given. Their solution by numerical techniques using a detailed chemical mechanism is described. Several different comparisons of computed results with experimental measurements are also given. These include the computation of (1) species concentration profiles in batch and flow reactions, (2) rocket performance in nozzle expansions, and (3) pressure versus time profiles in hydrocarbon ignition processes. The examples illustrate the use of detailed kinetic computations to elucidate a chemical mechanism and to compute practical quantities such as rocket performance, ignition delay times, and ignition lengths in flow processes.

Bittker, David A.↗

NASA NTRS1990

An approach for targeting landers and penetrators using orbital optical navigation

Onboard orbital optical navigation data is analyzed with the purpose of generating topographic maps for selecting a landing site. It is suggested that a near-real time orbit-determination process be used for solving a large set of parameters including the spacecraft orbit and primary-body gravity field, the rotational properties of the planetary body, the coordinates of surface features, and the camera-pointing and orientation angles of each picture. A batch-sequential formulation of the standard least-squares problem is employed, along with backward smoothing and a square-root formation filter. An experiment in which over 100 images of Phobos are processed to estimate about 2000 parameters is presented, with emphasis on coordinate systems, transforming points on the reference surface to images in the picture, parameter estimation, and cartographic accuracy.

Wang, Tseng-Chan↗