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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 685 records · Page 38

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NASA NTRS1999

A Multichannel Averaging Phasemeter for Picometer Precision Laser Metrology

The Micro-Arcsecond Metrology (MAM) team at the Jet Propulsion Laboratory has developed a precision phasemeter for the Space Interferometry Mission (SIM). The current version of the phasemeter is well-suited for picometer accuracy distance measurements and tracks at speeds up to 50 cm/sec, when coupled to SIM's 1.3 micron wavelength heterodyne laser metrology gauges. Since the phasemeter is implemented with industry standard FPGA chips, other accuracy/speed trade-off points can be programmed for applications such as metrology for earth-based long-baseline astronomical interferometry (planet finding), and industrial applications such as translation stage and machine tool positioning. The phasemeter is a standard VME module, supports 6 metrology gauges, a 128 MHz clock, has programmable hardware averaging, and a maximum range of 232 cycles (2000 meters at 1.3 microns).

Halverson, Peter G.↗

DOE OSTI2025

High-fidelity forced convection simulations of the University of Wisconsin–Madison air-cooled reactor cavity cooling system

Among the various types of advanced nuclear technologies that exist, high-temperature gas-cooled reactors (HTGRs) stand out for their co-generation capabilities and exceptional passive safety systems. HTGRs rely on a reactor cavity cooling system (RCCS) to remove decay heat from the reactor pressure vessel (RPV) during the course of long-term transients. Several studies have focused on experimental and numerical modeling of the RCCS; however, the literature reveals a notable gap when it comes to high-fidelity simulations such as direct numerical simulations (DNS) or large eddy simulation (LES) models of the RCCS. An LES model was developed for forced convection inside the RCCS so as to obtain a high-fidelity representation of the RCCS at a scale never before attempted. Furthermore, the LES model was compared against three different Reynolds-averaged Navier–Stokes (RANS) models (Realizable k − ϵ, k − ω SST, and Reynolds stress model [RSM]). This comparison verified the robustness and accuracy of the turbulence modeling approach of the RANS models for the RCCS. Finally, based on the comparison between the LES and the RANS models, the k − ω SST RANS model of the experimental facility was developed and compared against the available experimental data.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

A versatile machine learning workflow for high-throughput analysis of supported metal catalyst particles

Accurate and efficient characterization of nanoparticles (NPs), particularly regarding particle size distribution, is essential for advancing our understanding of their structure-property relationship and facilitating their design for various applications. In this study, we introduce a novel two-stage artificial intelligence (AI)-driven workflow for NP analysis that leverages prompt engineering techniques from state-of-the-art single-stage object detection and large-scale vision transformer (ViT) architectures. This methodology is applied to transmission electron microscopy (TEM) and scanning TEM (STEM) images of heterogeneous catalysts, enabling high-resolution, high-throughput analysis of particle size distributions for supported metal catalyst NPs. The model's performance in detecting and segmenting NPs is validated across diverse heterogeneous catalyst systems, including various metals (Ru, Cu, PtCo, and Pt), supports (silica (SiO 2 ), γ-alumina (γ-Al 2 O 3 ), and carbon black), and particle diameter size distributions with mean and standard deviations ranging from 1.6 ± 0.2 nm to 9.7 ± 4.6 nm. The proposed machine learning (ML) methodology achieved an average F1 overlap score of 0.91 ± 0.01 and demonstrated the ability to disentangle overlapping NPs anchored on catalytic support materials. The segmentation accuracy is further validated using the Hausdorff distance and robust Hausdorff distance metrics, with the 90th percent of the robust Hausdorff distance showing errors within 0.4 ± 0.1 nm to 1.4 ± 0.6 nm. In conclusion, our AI-assisted NP analysis workflow demonstrates robust generalization across diverse datasets and can be readily applied to similar NP segmentation tasks without requiring costly model retraining.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory

Accurately predicting the spin splitting energy of chemical species is important for understanding their reactivity and magnetic properties, but it is very challenging, especially for molecules containing transition metals. One impediment to progress is the scarcity of accurate benchmark data. Here we report a set of calculations designed to yield reliable benchmarks for simple transition-metal complexes that can be used to test density functional methods that are affordable for large systems of more practical interest. Various wave function methods are tested against experiment for Fe 2+ , Fe 3+ , and Co 3+ , including CASSCF, CASPT2, CASPT3, MRCISD, MRCISD+Q, ACPF, AQCC, CCSD(T), and CASPT2/CCSD(T) and also a new method called CASPT2.5, which is performed by taking the average of the CASPT2 and CASPT3 energies. Furthermore, we find that MRCISD+Q, ACPF, and AQCC require smaller active spaces for good accuracy than are required by CASPT2 and CASPT3, and this aspect may be important for calculations on larger molecules; here we find that CASPT2.5 extrapolated to a complete basis set is the most suitable method—in terms of computational cost and in terms of accuracy on monatomic systems—and therefore we chose this method for molecular benchmarks. Then Kohn–Sham density functional calculations with 60 exchange-correlation functionals are tested for FeF 2 , FeCl 2 , and CoF 2 . We find that MN15-L, M06-SX, and revM06 have very good agreement with CASPT2.5 benchmarks in terms of both the spin splitting energy and the optimized geometry for each spin state. In addition, we recommend def2-TZVP as the most suitable basis set to perform density functional calculations for molecular spin splitting energies; extra polarization functions in the basis set do not help to increase the accuracy of the spin splitting energy in KS calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

A Bayesian framework for adsorption energy prediction on bimetallic alloy catalysts

Abstract For high-throughput screening of materials for heterogeneous catalysis, scaling relations provides an efficient scheme to estimate the chemisorption energies of hydrogenated species. However, conditioning on a single descriptor ignores the model uncertainty and leads to suboptimal prediction of the chemisorption energy. In this article, we extend the single descriptor linear scaling relation to a multi-descriptor linear regression models to leverage the correlation between adsorption energy of any two pair of adsorbates. With a large dataset, we use Bayesian Information Criteria (BIC) as the model evidence to select the best linear regression model. Furthermore, Gaussian Process Regression (GPR) based on the meaningful convolution of physical properties of the metal-adsorbate complex can be used to predict the baseline residual of the selected model. This integrated Bayesian model selection and Gaussian process regression, dubbed as residual learning, can achieve performance comparable to standard DFT error (0.1 eV) for most adsorbate system. For sparse and small datasets, we propose an ad hoc Bayesian Model Averaging (BMA) approach to make a robust prediction. With this Bayesian framework, we significantly reduce the model uncertainty and improve the prediction accuracy. The possibilities of the framework for high-throughput catalytic materials exploration in a realistic setting is illustrated using large and small sets of both dense and sparse simulated dataset generated from a public database of bimetallic alloys available in Catalysis-Hub.org.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Ancilla-entangling Floquet kicks for accelerating quantum algorithms

Quantum simulation with adiabatic annealing can provide insight into difficult problems that are impossible to study with classical computers. However, it deteriorates when the systems scale up due to the shrinkage of the excitation gap and thus places an annealing rate bottleneck for high success probability. Here, in this study, we accelerate quantum simulation using digital multiqubit gates that entangle primary system qubits with ancillary qubits. The practical benefits originate from tuning the ancillary gauge degrees of freedom to enhance the quantum algorithm's original functionality in the system registry. For simple but nontrivial short-ranged, infinite long-ranged transverse-field Ising models, and the hydrogen molecule model after qubit encoding, we show improvement in the time to solution by one hundred percent but with higher accuracy through exact state-vector numerical simulation in a digital-analog setting. The findings are further supported by time-averaged Hamiltonian theory.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Hvac: Removing I/O Bottleneck for Large-Scale Deep Learning Applications

Scientific communities are increasingly adopting deep learning (DL) models in their applications to accelerate scientific discovery processes. However, with rapid growth in the computing capabilities of HPC supercomputers, large-scale DL applications have to spend a significant portion of training time performing I/O to a parallel storage system. Previous research works have investigated optimization techniques such as prefetching and caching. Unfortunately, there exist non-trivial challenges to adopting the existing solutions on HPC supercomputers for large-scale DL training applications, which include non-performance and/or failures at extreme scale, lack of portability and generality in design, complex deployment methodology, and being limited to a specific application or dataset. To address these challenges, we propose High-Velocity AI Cache (HVAC), a distributed read-cache layer that targets and fully exploits the node-local storage or near node-local storage technology. HVAC seamlessly accelerates read I/O by aggregating node-local or near node-local storage, avoiding metadata lookups and file locking while preserving portability in the application code. We deploy and evaluate HVAC on 1,024 nodes (with over 6000 NVIDIA V100 GPUS) of the Summit supercomputer. In particular, we evaluate the scalability, efficiency, accuracy, and load distribution of HVAC compared to GPFS and XFS-on-NVMe. With four different DL applications, we observe an average 25 % performance improvement atop GPFS and 9% drop against XFS-on-NVMe, which scale linearly and are considered the performance upper bound. We envision HVAC as an important caching library for upcoming HPC supercomputers such as Frontier.

Khan, Awais↗

DOE OSTI2022

Multi-Fidelity Stochastic Economic Dispatch for Operating Low Carbon Power Grids

Grid operators can address the inherently stochastic nature of renewables by solving a two-stage stochastic programming model that minimizes the cost of dispatch decisions while accounting for the complex grid dynamics. It is common to use a sample average approximation to estimate the expectation of the second stage costs in this model. However, the large sample count needed for numerical accuracy makes effective modeling large-scale electric grids computationally intractable. We introduce a control variate multi-fidelity estimator for the second-stage recourse that enables high quality dispatch decisions in real-time with a reduced computational burden. We obtain a hierarchy of model fidelities by linearizing the AC power flow system representation to DC power flow, and by relaxing transmission and voltage network constraints. We evaluate the performance of our proposed method on a synthetic grid with 73 buses against a deterministic baseline with persistence forecast and a high-fidelity reference. Our analysis shows a computational speed-up of 7.62x with a minimal loss in accuracy. The multi-fidelity method is well suited to fidelity combinations that use a simplified network topology in their lower fidelity model and is an attractive option for applications where accurate grid modeling needed on a limited computational budget.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Development of a Vibration Technique Based on Geometric Optimization for Fatigue Life Evaluation of Sandwich Composite Structures

A major obstacle to obtaining cost-effective experimental data on the fatigue life of sandwich panels is the prohibitive amount of time and cost required to carry out millions of cycles. On the other hand, vibration techniques applied to sandwich geometries fail to match the stress patterns that are obtained from standard flexural fatigue tests. To overcome such limitations, a vibration-based fatigue technique is proposed, which entails the use of sandwich specimens whose geometries are optimized to reproduce the stress distribution observed during three point bend loading while vibrating at the first resonant frequency. The proposed vibration technique was experimentally validated. The results, compared with the average number of cycles to failure at different stress ratios obtained via the Three-Point Bending test, showed high levels of accuracy. The proposed method is robust and time effective and indicates the possibility of attaining fatigue lifetime prediction of a wide class of composite elements, such as sandwich panels.

36 MATERIALS SCIENCE↗

NASA NTRS1977

Radiance calibration of the High Altitude Observatory white-light coronagraph on Skylab

The processing of over 35,000 photographs of the solar corona obtained by the white-light coronograph on Skylab is described. Calibration of the vast amount of data was complicated by temporal effects of radiation fog and latent image loss. These effects were compensated by imaging a calibration step wedge on each data frame. Absolute calibration of the wedge was accomplished through comparison with a set of previously calibrated glass opal filters. Analysis employed average characteristic curves derived from measurements of step wedges from many frames within a given camera half-load. The net absolute accuracy of a given radiance measurement is estimated to be 20%.

Poland, A. I.↗

NASA NTRS1981

Weather and climate needs for lidar observations from space and concepts for their realization

The spectrum of weather and climate needs for lidar observations from space is discussed. This paper focuses mainly on the requirements for winds, temperature, moisture, and pressure. Special emphasis is given to the need for wind observations, and it is shown that winds are required to depict realistically all atmospheric scales in the tropics and the smaller scales at higher latitudes, where both temperature and wind profiles are necessary. The need for means to estimate air-sea exchanges of sensible and latent heat also is noted. Lidar can aid here by measurement of the slope of the boundary layer. Recent theoretical feasibility studies concerning the profiling of temperature, pressure, and humidity by differential absorption lidar (DIAL) from space and expected accuracies are reviewed. Initial ground-based trials provide support for these approaches and also indicate their direct applicability to path-average temperature measurements near the surface. An alternative approach to Doppler lidar wind measurements also is presented. The concept involves the measurement of the displacement of the aerosol backscatter pattern, at constant height, between two successive scans of the same area, one ahead of the spacecraft and the other behind it, a few minutes later. Finally, an integrated space lidar system capable of measuring temperature, pressure, humidity, and winds which combines the DIAL methods with the aerosol pattern displacement concept is described briefly.

Atlas, D.↗

NASA NTRS1982

Direct simulation of homogeneous turbulence at low Reynolds numbers

The results of direct simulations of anisotropic turbulent flows, wherein the mean strain causes growth in the length and velocity scales of the turbulence, are summarized. Attention was given to plane strain, axisymmetric strain, uniform shear, and uniform rotation turbulent flows. The strains were limited to four and total shears to about 10. Quantitative accuracy was obtained whereever experimental data were available. The simulation results provide a data base for investigating terms in the time-averaged Navier-Stokes equations.

Rogallo, R. S.↗

NASA NTRS1983

A minicomputer based software system for the selection of optimal subsets of Thematic Mapper channels

A software system has been developed and implemented on a minicomputer for feature selection based on two inter-dependent methods. The first is an enhancement of the traditional approach based on optimizing interclass average separabilities. The second is based on a Monte Carlo simulation of multispectral data and machine classification with subsequent estimation of classification accuracy as a function of channel subset. The two methods are mutually supportive - the first allows rapid screening whereas the second is based on the more solid theoretical foundation of maximizing classification accuracy.

Card, D. H.↗

NASA NTRS1991

Minimum-fuel, power-limited transfers between coplanar elliptical orbits

Two techniques of computing coplanar, minimum-fuel, power-limited transfers are presented, based on approximate solutions obtained by the averaging method. For the first technique, the average solution provides estimates of the initial adjoint variables, and the second provides approximations of the optimal controls in feedback form. The accuracy of the techniques for computing coplanar, minimum-fuel, power-limited transfers is evaluated for a number of initial and final orbits.

Mease, Kenneth D.↗

NASA NTRS1993

AVHRR-LAC estimates of forest area in Madagascar, 1990

Three AVHRR-LAC data sets acquired in September 1990 and January 1991 were used to map the forest resources of Madagascar. The island was partitioned into four strata to include: (1) the western hardwoods, (2) the central grasslands, (3) the eastern rainforest, and (4) spiny forest. Each stratum was classified separately using AVHRR-LAC data in conjunction with 1984-1988 Landsat-MSS photoproducts. The results of AVHRR classification indicate that approximately 11 percent of the island is covered by forest. Estimates of forest area, by stratum, are as follows: western hardwoods, 6697 sq km; central grasslands, 2830 sq km; eastern rainforest 34,167 sq km; and spiny forest, 17,224 sq km. The total forest area on the 587,041 sq km island is estimated to be 60,918 sq km. The AVHRR forest map was compared to a mid-1970s land cover map which was developed using Landsat-MSS photoproducts. The average class agreement between the mid 1970s ground reference map and the 1990 AVHRR-LAC map was 78.2 percent, the overall accuracy was 81.1 percent. Much of the per-pixel disagreement between the ground reference and AVHRR maps involved areas identified as forest in the 1970s and as nonforest in 1990.

Nelson, R.↗

NASA NTRS1994

Ground-based microwave observations of ozone in the upper stratosphere and mesosphere

A 9-month-long series of mesurements of ozone in the upper stratosphere and mesosphere is reported. The measurements are presented as monthly averages of profiles in blocks of roughly 20 min local time and as night-to-day ratios. An error analysis predicts accuracies of 5-26% for the monthly profiles and 2.5-9% for the ratios. The data are compared to historical data from Solar Mesosphere Explorer (SME) and limb infrared monitor of the stratosphere (LIMS), and it is shown how to remove the effect of different vertical resolution from the comparisons. The microwave data typically agree to better than 10% with SMF and nighttime LIMS ozone at all altitudes below the 0.1-mbar surface. Comparison of the microwave night-to-day ratio with the corresponding ratio from LIMS suggests that nonlocal thermodynamic equilibrium effects in the LIMS daytime data exceed 10% at all pressures less than or equal to 1 mbar.

Connor, Brian J.↗

NASA NTRS2001

AVHRR-Based Polar Pathfinder Products: Evaluation, Enhancement and Transition to MODIS

The Advanced Very High Resolution Radiometer (AVHRR)-Based Polar Pathfinder (APP) products include calibrated AVHRR channel data, surface temperatures, albedo, satellite scan and solar geometries, and cloud mask, all composited into twice-per-day images, and daily averaged fields of sea ice motion, for regions poleward of 50 latitude. Our general goals under this grant: (1) Quantify the APP accuracy and sources of error by comparing Pathfinder products with field measurements; (2) Determine the consistency of mean fields and trends in comparison with longer time series of available station data and forecast model output; (3) Investigate the consistency of the products between the different AVHRR instruments over the 1982-present period of the NOAA program; and (4) Compare and annual cycle of the APP products with MODIS to establish a baseline for extending Pathfinder-type products into the new ESE period.

Fowler, Charles↗

NASA NTRS2006

Using a Quadtree Algorithm To Assess Line of Sight

A matched pair of computer algorithms determines whether line of sight (LOS) is obstructed by terrain. These algorithms were originally designed for use in conjunction with combat-simulation software in military training exercises, but could also be used for such commercial purposes as evaluating lines of sight for antennas or determining what can be seen from a "room with a view." The quadtree preparation algorithm operates on an array of digital elevation data and only needs to be run once for a terrain region, which can be quite large. Relatively little computation time is needed, as each elevation value is considered only one and one-third times. The LOS assessment algorithm uses that quadtree to answer LOS queries. To determine whether LOS is obstructed, a piecewise-planar (or higher-order) terrain skin is computationally draped over the digital elevation data. Adjustments are made to compensate for curvature of the Earth and for refraction of the LOS by the atmosphere. Average computing time appears to be proportional to the number of queries times the logarithm of the number of elevation data points. Accuracy is as high as is possible for the available elevation data, and symmetric results are assured. In the simulation, the LOS query program runs as a separate process, thereby making more random-access memory available for other computations.

Gonzalez, Joseph↗