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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
NASA NTRS1980

Heavy ion composition in solar flares at low energies, 1973-1977

The composition of solar flare particles near 1 MeV/nucleon has been surveyed for the major species between H and Fe over a four-year period using the IMP-8 ULET instrument. The average composition for the larger flares is found to be remarkably similar to that found by previous studies at energies greater than 10 MeV/nucleon. Variations in abundance are found to be well ordered by atomic number. It is suggested that such a smooth variation in abundances is due to an acceleration mechanism which preserves the main features of the ambient composition of the accelerated material, at least in the larger flares.

Mason, G. M.↗
NASA NTRS1987

The azimuthal and radial distributions of HI and H2 in NGC 6946

A study was completed of the atomic and molecular components of the ISM in NGC 6946. The distribution of molecular clouds was determined from a fully sampled CO map of the inner disk using the 14-meter telescope of the FCRAO. The distribution of atomic gas was derived from VLA observations at 40" resolution in the D configuration. When comparing the global CO and HI properties with other components of the galaxy, it was found that the azimuthally averaged radial distributions of CO, H-alpha, radio continuum and blue light all exhibit similar roughly exponential falloffs, while the azimuthally averaged HI surface densities vary by only a factor of 2 out to R = 16 kpc. This indicates that while the H-alpha/CO ratio is approximately constant with radius, the CO/HI ratio decreases by a factor of 30 from the center of the galaxy to R = 10 kpc.

Tacconi-Garman, Linda J.↗
NASA NTRS2008

Multiscale Modeling of Damage Processes in fcc Aluminum: From Atoms to Grains

Molecular dynamics (MD) methods are opening new opportunities for simulating the fundamental processes of material behavior at the atomistic level. However, current analysis is limited to small domains and increasing the size of the MD domain quickly presents intractable computational demands. A preferred approach to surmount this computational limitation has been to combine continuum mechanics-based modeling procedures, such as the finite element method (FEM), with MD analyses thereby reducing the region of atomic scale refinement. Such multiscale modeling strategies can be divided into two broad classifications: concurrent multiscale methods that directly incorporate an atomistic domain within a continuum domain and sequential multiscale methods that extract an averaged response from the atomistic simulation for later use as a constitutive model in a continuum analysis.

Glaessgen, E. H.↗
NASA NTRSDate not supplied

Characterization of OCO-2 and ACOS-GOSAT biases and errors for flux estimates

We characterize the magnitude of seasonally and spatially varying biases in the National Aeronautics and Space Administration (NASA) Orbiting Carbon Observatory-2 (OCO-2) Version 8 (v8) and the Atmospheric CO2 Observations from Space (ACOS) Greenhouse Gas Observing SATellite (GOSAT) version 7.3 (v7.3) satellite CO2 retrievals by comparisons to measurements collected by the Total Carbon Column Observing Network (TCCON), Atmospheric Tomography (ATom) experiment, and National Oceanic and Atmospheric Administration (NOAA) Earth System Research Laboratory (ESRL) and U. S. Department of Energy (DOE) aircraft, and surface stations. Although the ACOS-GOSAT estimates of the column averaged carbon dioxide (CO2) dry air mole fraction (XCO2) have larger random errors than the OCO-2 XCO2 estimates, and the space-based estimates over land have larger random errors than those over ocean, the systematic errors are similar across both satellites and surface types, 0.6 ± 0.1 ppm. We find similar estimates of systematic error whether dynamic versus geometric coincidences or ESRL/DOE aircraft versus TCCON are used for validation (over land), once validation and co-location errors are accounted for. We also find that areas with sparse throughput of good quality data (due to quality flags and preprocessor selection) over land have ~double the error of regions of high-throughput of good quality data. We characterize both raw and bias-corrected results, finding that bias correction improves systematic errors by a factor of 2 for land observations and improves errors by ~0.2 ppm for ocean. We validate the lowermost tropospheric (LMT) product for OCO-2 and ACOS-GOSAT by comparison to aircraft and surface sites, finding systematic errors of ~1.1 ppm, while having 2-3 times the variability of XCO2. We characterize the time and distance scales of correlations for OCO-2 XCO2 errors, and find error correlations on scales of 0.3 degrees, 5-10 degrees, and 60 days. We find comparable scale lengths for the bias correction term. Assimilation of the OCO-2 bias correction term is used to estimate flux errors resulting from OCO-2 seasonal biases, finding annual flux errors on the order of 0.3 and 0.4 PgC/yr for Transcom-3 ocean and land regions, respectively.

Susan S Kulawik↗
DOE OSTI2026

Speedup of UEDGE Parameter Scans Using Machine-Learning Optimized OpenMP Parallelization and a Continuation Solver

This article presents the OpenMP parallelization of the preconditioning Jacobian assembly and right‐hand side residual evaluation in UEDGE. A continuation algorithm, utilizing the internal NKSOL implicit Jacobian‐Free Newton‐Krylov solver to efficiently scan physical parameters, is also presented. The implemented parallelization reduces the computational time for a benchmark scan run on 32 threads by compared to the serial version when using trained random forest regression models to identify the optimal decomposition of the system of equations. Random forest regression models applied to the UEDGE time‐dependent and continuation solver algorithms did not yield meaningful improvement in computational performance. A benchmark DIII‐D gas injection rate scan in the 0.35–0.75 kA interval, performed on a test cluster using the parallelized code and continuation solver, produced 1066 steady‐state solutions with a 22 s average wall‐clock computational time per steady‐state solution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Cubic AgMnSbTe 3 Semiconductor with a High Thermoelectric Performance

The reaction of MnTe with AgSbTe 2 in an equimolar ratio (ATMS) provides a new semiconductor, AgMnSbTe 3 . AgMnSbTe 3 crystallizes in an average rock-salt NaCl structure with Ag, Mn, and Sb cations statistically occupying the Na sites. AgMnSbTe 3 is a p-type semiconductor with a narrow band gap of ~0.33 eV. A pair distribution function analysis indicates that local distortions are associated with the location of the Ag atoms in the lattice. Density functional theory calculations suggest a specific electronic band structure with multi-peak valence band maxima prone to energy convergence. In addition, Ag 2 Te nanograins precipitate at grain boundaries of AgMnSbTe 3 . Here, the energy offset of the valance band edge between AgMnSbTe 3 and Ag 2 Te is ~0.05 eV, which implies that Ag 2 Te precipitates exhibit a negligible effect on the hole transmission. As a result, ATMS exhibits a high power factor of ~12.2 μWcm -1 K -2 at 823 K, ultralow lattice thermal conductivity of ~0.34 Wm -1 K -1 (823 K), high peak ZT of ~1.46 at 823 K, and high average ZT of ~0.87 in the temperature range of 400–823 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Miniature quantum frequency standard based on the phenomenon of coherent population trapping in vapours of {sup 87}Rb atoms

We report the results of the development and production of a quantum frequency standard (QFS) based on the coherent population trapping (CPT) resonance observed on the D{sub 1} absorption line of {sup 87}Rb atoms. The effect of various physical factors on the QFS frequency is studied, and the optimal physical parameters of the device to attain the best frequency stability are determined. The measured relative frequency instability (Allan deviation) is ∼9 × 10{sup −12} for the averaging time of 1 s, 3 ×10{sup −13} for 1000 s, and 1.5 ×10{sup −12} for 24 hours. For a volume of 60 cm{sup 3}, the power consumption of the entire device is 300 mW. The designed QFS can be used in a new-generation satellite navigation systems with increased accuracy and reliability, as well as for solving a number of other problems of science and technology. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

CuXASNet: Rapid and accurate prediction of copper L-edge x-ray absorption spectra using machine learning

In this work, we have developed CuXASNet, a dense neural network that predicts simulated Cu -edge x-ray absorption spectra (XAS) from atomic structures. Featurization of the Cu local environment is performed using a component of M3GNet, a graph neural network developed for predicting the potential energy surface. CuXASNet is trained on simulated spectra from FEFF9 at the multiple scattering level of theory, and can predict the and edges for Cu sites to quantitative accuracy. To validate our approach, we compare 14 experimental spectra extracted from the literature with the predictions of CuXASNet. The agreement of CuXASNet with experiments is shown by an average mean absolute error of 0.125 and an average Spearman's correlation coefficient of 0.891, which is comparable to FEFF9's values of 0.131 and 0.898 for the same metrics. As such, CuXASNet can rapidly predict a large number of -edge XAS spectra at the same accuracy as FEFF9 simulations. This can be used as a drop-in replacement for multiple scattering codes for fast screening of candidate atomic structure models of a measured system. This model establishes a general framework for Cu XAS prediction, and can be extended to more computationally expensive levels of theory and to other transition metal edges.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A Mössbauer Spectroscopy Investigation of Nickel‐Zinc Ferrites Synthesized by a Self‐Combustion Method for Soft Magnetic Core Applications

Soft ferrites are materials of interest for magnetic cores, as used for wireless charging transformers. Their low permeabilities, high resistivity, and magnetic polarization make them interesting for high-power electric vehicle charging and drive systems. The nickel-zinc-doped ferrites are of particular interest; however, the compositional space is quite large with respect to dopant concentrations, stoichiometric ratios and synthesis technique. Nickel-zinc spinel ferrites with varying nickel-zinc ratios prepared by a self-combustion reaction followed by heat treatment exhibit good crystallinity, and their low-temperature Mössbauer spectra show local magnetism and site occupation in agreement with materials prepared by solid-state reaction. Thus, the combustion synthesis method offers a facile tunability of compositions, which, combined with the possibility of rapid characterization of atomic-scale magnetism by Mössbauer spectroscopy, enables advances in the compositional and processing space at a fast pace. Low-temperature Mössbauer spectroscopy data for samples with increasing nickel content reveals a systematic increase in average hyperfine field (2.8 T/Ni) and decrease in average isomer shift (−0.036 mm/s/Ni) that can determine the nickel/zinc content, even in the absence of applied magnetic field data. Furthermore, a gradual evolution of color is also observed with increasing nickel content, albeit trends in color depend on sintering conditions.

Mössbauer spectroscopy↗
DOE OSTI2021

Machine learning with persistent homology and chemical word embeddings improves prediction accuracy and interpretability in metal-organic frameworks

Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an end-to-end machine learning model that automatically generates descriptors that capture a complex representation of a material’s structure and chemistry. This approach builds on computational topology techniques (namely, persistent homology) and word embeddings from natural language processing. It automatically encapsulates geometric and chemical information directly from the material system. We demonstrate our approach on multiple nanoporous metal–organic framework datasets by predicting methane and carbon dioxide adsorption across different conditions. Our results show considerable improvement in both accuracy and transferability across targets compared to models constructed from the commonly-used, manually-curated features, consistently achieving an average 25–30% decrease in root-mean-squared-deviation and an average increase of 40–50% in R 2 scores. A key advantage of our approach is interpretability: Our model identifies the pores that correlate best to adsorption at different pressures, which contributes to understanding atomic-level structure–property relationships for materials design.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A new generation of effective core potentials: Selected lanthanides and heavy elements

Here, we construct correlation-consistent effective core potentials (ccECPs) for a selected set of heavy atoms and ƒ-elements that are of significant current interest in materials and chemical applications, including Y, Zr, Nb, Rh, Ta, Re, Pt, Gd, and Tb. As is customary, ccECPs consist of spin orbit averaged relativistic effective potential (AREP) and effective spin-orbit (SO) terms. For the AREP part, our constructions are carried out within a relativistic coupled-cluster framework while also taking into account objective function one-particle characteristics for improved convergence in optimizations. The transferability is adjusted using binding curves of hydride and oxide molecules. We address the difficulties encountered with ƒ-elements, such as the presence of large cores and multiple near-degeneracies of excited levels. For these elements, we construct ccECPs with core valence partitioning that includes 4ƒ-subshell in the valence space. The developed ccECPs achieve an excellent balance between accuracy, size of the valence space, and transferability and are also suitable to be used in plane wave codes with reasonable energy cutoffs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

Energy balance in solar and stellar chromospheres

Net radiative cooling rates for quiet and active regions of the solar chromosphere and for two stellar chromospheres are calculated from corresponding atmospheric models. Models of chromospheric temperature and microvelocity distributions are derived from observed spectra of a dark point within a cell, the average sun and a very bright network element on the quiet sun, a solar plage and flare, and the stars Alpha Boo and Lambda And. Net radiative cooling rates due to the transitions of various atoms and ions are then calculated from the models as a function of depth. Large values of the net radiative cooling rate are found at the base of the chromosphere-corona transition region which are due primarily to Lyman alpha emission, and a temperature plateau is obtained in the transition region itself. In the chromospheric regions, the calculated cooling rate is equal to the mechanical energy input as a function of height and thus provides a direct constraint on theories of chromospheric heating.

Avrett, E. H.↗
NASA NTRS1986

The influence of charge exchange on the velocity distribution of hydrogen in the Venus exosphere

The simulation of the exosphere of Venus by a Monte Carlo technique has been extended to provide velocity distribution profiles that can be used with radiative transfer simulation to model the Lyman-alpha emission seen by spacecraft. The line profiles show a narrow core due to the exobase thermal source of hydrogen superimposed on the broad profile of hot hydrogen from charge exchange with hot ions in the nighttime ionosphere. Nightside radial profiles show long tails of upward flowing, escaping atoms. There are some downward and lateral superescape signatures, because the charge exchange source extends well above the exobase. At higher altitudes, flattening and even shallow central valleys appear in the transverse profiles. The planetary average escape rate due to charge exchange was found to be 2.8 x 10 to the 7th/sq cm per s, which is several times larger than escape rates for other candidate mechanisms.

Hodges, Richard R., Jr.↗
NASA NTRS1992

Measured space environmental effects to LDEF during retrieval

On the STS-32 shuttle mission, a space flight experiment provided an understanding of the effects of the space environment on the Long Duration Exposure Facility (LDEF) from rendezvous with the shuttle until removal from the payload bay at the Orbiter Processing Facility (OPF) at KSC. The Interim Operational Contamination Monitor (IOCM) is an attached shuttle payload that has been used on two earlier flights (STS 51C and STS 28) to quantify the contamination deposited during the course of the mission. The IOCM can characterize by direct measurement, the deposition of molecular and particulate contamination during any phase of flight. In addition to these principal measurements, the IOCM actively measures the thermophysical properties of thermal control surfaces by calorimetry, the flux of the ambient atomic oxygen environment, the incident solar flux, and the absolute ambient pressure in the payload bay. The IOCM also provides a structure and sample holders for the exposure of passive material samples to the space environment, e.g. thermal cycling, atomic oxygen, and micrometeoroids and/or orbital debris, etc. One of the more salient results from the STS-32 flight suggests that the LDEF emitted a large number of particulates after berthing into the shuttle. The mission atomic oxygen fluence was also calculated. Although the fluence was low by normal standards, the Kapton passive samples exhibited the onset of erosion. Orbital debris and micrometeoroid impacts also occurred during the retrieval mission. The average perforation diameter was approximately 12.5 microns. The largest perforation diameter was measured at 65 microns.

Maag, Carl R.↗
NASA NTRS1992

A high-performance Hg(+) trapped ion frequency standard

A high-performance frequency standard based on (199)Hg(+) ions confined in a hybrid radio frequency (RF)/dc linear ion trap is demonstrated. This trap permits storage of large numbers of ions with reduced susceptibility to the second-order Doppler effect caused by the RF confining fields. A 160-mHz-wide atomic resonance line for the 40.5-GHz clock transition is used to steer the output of a 5-mHz crystal oscillator to obtain a stability of 2 x 10(exp -15) for 24,000-second averaging times. Measurements with a 37-mHz line width for the Hg(+) clock transition demonstrate that the inherent stability for this frequency standard is better than 1 x 10(exp -15) at 10,000-second averaging times.

Prestage, J. D.↗
NASA NTRS1992

Ultra-stable Hg(+) trapped ion frequency standard

We report the development of a fieldable frequency standard based on Hg-199(+) ions confined in a hybrid r.f./dc linear ion trap. This trap permits storage of large numbers of ions with reduced susceptibility to the second-order Doppler effect caused by the r.f. confining fields. A 160 mHz wide atomic resonance line for the 40.5 GHz clock transition is used to steer the output of a 5 MHz crystal oscillator to obtain a stability of 2 x 10 exp -15 for 24,000 s averaging times. For longer averaging intervals, measurements are limited by instabilities in available hydrogen maser frequency standards. Measurements with 37 mHz linewidth for the Hg(+) clock transition demonstrate that the inherent stability for this frequency standard is at least as good as 1 x 10 exp -15.

Prestage, J. D.↗
DOE OSTI2021

AMS / BARC Joint Survey Addendum Technical Report

This report details the data analysis results from data collected during the September-October 2019 joint survey series between the Department of Energy (DOE) National Nuclear Security Administration (NNSA) Aerial Measuring System (AMS) asset, and the Government of India’s Department of Atomic Energy (DAE) Bhabha Atomic Research Centre (BARC). This joint survey series took place at the Nevada National Security Site (NNSS), areas of public land in Southern Nevada, and at the DOE Office of Legacy Management (LM) Large Area Calibration Pads (LACP) at the Grand Junction Regional Airport in Grand Junction, CO. The data detailed in this report were gathered at the LACP. More details regarding the setup of these surveys and personnel involvement can be found in the AMS / BARC Joint Survey Summary Report. The data from the LACP collected by AMS are consistent with past data collection campaigns at the LACP. The AMS Bell 412 (B412) helicopter, equipped with both the standard AMS thallium-doped sodium iodide (NaI(Tl)) 2"x4"x16" 12-detector system and a subset of the BARC Aerial Gamma Spectroscopy System (AGSS) consisting of two independent 3"x3"cylindrical NaI(Tl) detectors, measured each of the five calibration pads for a minimum of 10 minutes. After the helicopter measurements, a pressurized ion chamber (PIC) was used to directly measure radiation exposure rates on each of the pads for a period 5 minutes. The geophysical calibration procedure published by the International Atomic Energy Agency (IAEA) (Erdi-Krausz et al. 2003) was used to determine the spectral stripping sensitivity matrix for naturally occurring radiological material (NORM). The sensitivity matrix is consistent with the AMS long term average. Additionally, the PIC data was used to calibrate the AMS system for exposure rate. The results of the exposure rate analysis are also consistent with AMS long-term averages.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2005

Texturing Blood-Glucose-Monitoring Optics Using Oxygen Beams

A method has been invented for utilizing directed, hyperthermal oxygen atoms and ions for texturing tips of polymeric optical fibers or other polymeric optical components for use in optical measurement of concentration of glucose in blood. The required texture of the sensory surface of such a component amounts to a landscape of microscopic hills having high aspect ratios (hills taller than they are wide), with an average distance between hills of no more than about 5 m. This limit on the average distance between hills is chosen so that blood cells (which are wider) cannot enter the valleys between the hills, where they could obstruct optical sensing of glucose in the blood plasma. On the other hand, the plasma is required to enter the valleys, and a high aspect ratio is intended to maximize the hillside and valley surface area in contact with the plasma, thereby making it possible to obtain a given level of optical glucose- measurement sensitivity with a relatively small volume of blood. The present method of texturing by use of directed, hyperthermal (particle energy >1 eV) oxygen atoms and ions stands in contrast to a prior method of texturing by use of thermal monatomic oxygen characterized by a temperature of the order of 0.5 eV. The prior method yields low-aspect- ratio (approximately hemispherical) craters that are tens of microns wide . too wide to exclude blood cells. The figure schematically depicts parts of a typical apparatus for texturing according to the present method. One or more polymeric optical components to be textured (e.g., multiple optical fibers bundled together for simultaneous processing) are mounted in a vacuum chamber facing a suitable ion- or atom-accelerating device capable of generating a beam of oxygen atoms and/or ions having kinetic energies >1 eV. Typically, such a device includes a heated cathode, in which case it is desirable to interpose a water-cooled thermal-radiation shield to prevent melting of the polymeric component(s) to be textured. In operation, the chamber is evacuated to a pressure .10.5 torr (less than or equal to approximately 1.3 mPa), then the beam is turned on. The resulting texture is characterized by approximately conical hills having aspect ratios greater than 1. In experiments, it was demonstrated that separations between adjacent hills can be made .1 m and that the separations and heights of the hills can be varied by varying the fluence of monatomic oxygen and/or oxygen ions.

Banks, Bruce↗