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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

Abundances in the Planetary Nebula IC 5217

High resolution optical wavelength spectroscopic data were secured in the optical wavelengths, 3700A - 10,050A, for the planetary nebula IC 5217 with the Hamilton Echelle Spectrograph at Lick Observatory. These optical spectra have been analyzed along with the near-UV and UV archive data. Diagnostic analyses indicate a nebular physical condition with electron temperature of about 10,700 K (from the [O III] lines) and the density of N(sub epsilon) = 5000/cm. Ionic concentrations have been derived with the representative diagnostics, and with the aid of a photoionization model construction, we derived the elemental abundances. Contrary to the previous studies found in the literature, He and C appear to be depleted compared to the average planetary nebula and to the Sun (and S marginally so), while the remaining elements appear to be close to the average value. IC 5217 may have evolved from an O-rich progenitor and the central star temperature of IC 5217 is likely to be 92,000 K.

Hyung, Siek↗
DOE OSTI2022

Magnetic structure and exchange interactions in the Heisenberg pyrochlore antiferromagnet Gd 2 Pt 2 O 7

In this report the Heisenberg pyrochlore antiferromagnet Gd 2 Pt 2 O 7 is one of a series of gadolinium pyrochlore compounds with a variety of B-site cations. Despite the expected simplicity of a spin-only Gd 3+ Heisenberg interaction model, the gadolinium pyrochlore series exhibits various complex magnetic ground states at low temperature. Gd 2 Pt 2 O 7 displays the highest temperature magnetic order of the series with $T_N$=1.6 K, which has been attributed to enhanced superexchange pathways facilitated by empty $5d$ $e_g$ Pt orbitals. In this study, we use various neutron scattering techniques on an isotopically enriched polycrystalline 160 Gd 2 Pt 2 O 7 sample to examine the magnetic structure and spin-wave excitation spectrum below $T_N$ in order to extract the dominant exchange interactions. We find that the ground-state magnetic structure is the Palmer-Chalker state previously seen in Gd 2 Sn 2 O 7 with an associated gapped excitation spectrum consistent with enhanced exchange interactions between further near-neighbor Gd 3+ ions. We confirm this exchange model with analysis of the magnetic diffuse scattering in the paramagnetic regime using polarized neutrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Time-resolved CO 2 , CO, and N 2 vibrational population measurements in Ns pulse discharge plasmas

Abstract Time-resolved CO 2 and N 2 vibrational populations and translational-rotational temperature are measured in a CO 2 –N 2 plasma sustained by a ns pulse discharge burst in plane-to-plane geometry. Time-resolved, absolute number density of CO generated in the plasma is also inferred from the experimental data. CO 2 and CO vibrational populations are measured by mid-IR, tunable quantum cascade laser absorption spectroscopy, and N 2 vibrational populations are measured by the ns broadband vibrational CARS. Transient excitation of N 2 and CO 2 asymmetric stretch vibrational energy modes is detected during the discharge burst. The time-resolved rate of CO generation does not correlate with N 2 or CO 2 ( ν 3 ) vibrational temperatures, indicating that CO 2 dissociation via the vibrational excitation is insignificant at the present conditions. The rate of CO generation decreases gradually during the discharge burst. The estimated specific energy cost of the CO product is close to that of N atoms in pure nitrogen, measured previously at similar operating conditions. Comparison of the experimental data with the kinetic modeling analysis indicates that CO 2 dissociation in collisions with electronically excited N 2 molecules is the dominant channel of CO generation at the present conditions, although the inferred CO yield in these processes is significantly lower than 1. The effect of vibrational energy transfer between N 2 and CO 2 on the plasma chemical processes is insignificant. The kinetic model underpredicts a rapid reduction of the N 2 and CO 2 ( ν 3 ) vibrational temperatures during the later half of the discharge burst and in the afterglow. V–T relaxation of N 2 by N and O atoms generated in the ns pulse discharge plasma does not affect the vibrational relaxation rate in a significant way. However, rapid V–T relaxation of CO 2 by O atoms has a significant effect on the relaxation rate. The difference between the experimental data and the modeling predictions may be due to the unknown scaling of the CO 2 –O V–T rates with the vibrational quantum number.

Physics↗
DOE OSTI2022

First-principles equation of state of CHON resin for inertial confinement fusion applications

A wide-range (0 to 1044.0 g/ cm 3 and 0 to 10 9 K) equation-of-state (EOS) table for a CH 1.72 O 0.37 N 0.086 quaternary compound has been constructed based on density-functional theory (DFT) molecular-dynamics (MD) calculations using a combination of Kohn-Sham DFT MD, orbital-free DFT MD, and numerical extrapolation. The first-principles EOS data are compared with predictions of simple models, including the fully ionized ideal gas and the Fermi-degenerate electron gas models, to chart their temperature-density conditions of applicability. The shock Hugoniot, thermodynamic properties, and bulk sound velocities are predicted based on the EOS table and compared to those of C-H compounds. The Hugoniot results show the maximum compression ratio of the C-H-O-N resin is larger than that of CH polystyrene due to the existence of oxygen and nitrogen; while the other properties are similar between CHON and CH. Radiation hydrodynamic simulations have been performed using the table for inertial confinement fusion targets with a CHON ablator and compared with a similar design with CH. Here, the simulations show CHON outperforms CH as the ablator for laser-direct-drive target designs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Stellar Neutrino Emission across the Mass–Metallicity Plane

We explore neutrino emission from nonrotating, single-star models across six initial metallicities and 70 initial masses from the zero-age main sequence to the final fate. Overall, across the mass spectrum, we find metal-poor stellar models tend to have denser, hotter, and more massive cores with lower envelope opacities, larger surface luminosities, and larger effective temperatures than their metal-rich counterparts. Across the mass–metallicity plane we identify the sequence (initial CNO → 14 N → 22 Ne → 25 Mg → 26 Al → 26 Mg → 30 P → 30 Si) as making primary contributions to the neutrino luminosity at different phases of evolution. For the low-mass models we find neutrino emission from the nitrogen flash and thermal pulse phases of evolution depend strongly on the initial metallicity. For the high-mass models, neutrino emission at He-core ignition and He-shell burning depends strongly on the initial metallicity. Antineutrino emission during C, Ne, and O burning shows a strong metallicity dependence with 22 Ne(α, n) 25 Mg providing much of the neutron excess available for inverse-β decays. We integrate the stellar tracks over an initial mass function and time to investigate the neutrino emission from a simple stellar population. We find average neutrino emission from simple stellar populations to be 0.5–1.2 MeV electron neutrinos. Lower metallicity stellar populations produce slightly larger neutrino luminosities and average β decay energies. This study can provide targets for neutrino detectors from individual stars and stellar populations. We provide convenient fitting formulae and open access to the photon and neutrino tracks for more sophisticated population synthesis models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Exact and Model Exchange-Correlation Potentials for Open-Shell Systems

The conventional approaches to the inverse density functional theory problem typically assume nondegeneracy of the Kohn–Sham (KS) eigenvalues, greatly hindering their use in open-shell systems. Here, we present a generalization of the inverse density functional theory problem that can seamlessly admit degenerate KS eigenvalues. Additionally, we allow for fractional occupancy of the Kohn–Sham orbitals to also handle noninteracting ensemble-v-representable densities, as opposed to just noninteracting pure-v-representable densities. We present the exact exchange-correlation (XC) potentials for six open-shell systems–four atoms (Li, C, N, and O) and two molecules (CN and CH 2 )–using accurate ground-state densities from configuration interaction calculations. We compare these exact XC potentials with model XC potentials obtained using nonlocal (B3LYP, SCAN0) and local/semilocal (SCAN, PBE, PW92) XC functionals. Although the relative errors in the densities obtained from these DFT functionals are of $O$(10 –3 to 10 –2 ), the relative errors in the model XC potentials remain substantially large–$O$(10 –1 to 10 0 ).

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

Electronic Structure, Optical Properties, and Photoelectrochemical Activity of Sn-Doped Fe 2 O 3 Thin Films

Hematite (Fe 2 O 3 ) is a well-known oxide semiconductor suitable for photoelectrochemical (PEC) water splitting and industry gas sensing. It is widely known that Sn doping of Fe 2 O 3 can enhance the device performance, yet the underlying mechanism remains elusive. In this work, we determine the relationship between electronic structure, optical properties and PEC activity of Sn doped Fe 2 O 3 by studying highly crystalline, well-controlled thin films prepared by pulsed laser deposition (PLD). We show that Sn doping substantially increases the n-type conductivity of Fe 2 O 3 , and the conduction mechanism is better described by small-polaron hoping (SPH) model. Only 0.2% Sn doping significantly reduce the activation energy barrier for SPH conduction from at least 0.5 eV for undoped Fe 2 O 3 to 0.14 eV for doped ones. A combination of X-ray photoemission, X-ray absorption spectroscopy and DFT calculations reveals the Fermi level gradually shifts toward the conduction band minimum with Sn doping. A localized Fe 2+ like gap state is observed at the top of valence band, accounting for the SPH conduction. Interestingly, in contrast to the literature, we find that only 0.2% Sn doping in Fe 2 O 3 significantly improves the PEC activity, while more Sn decreases it. The improved PEC activity is partially attributed to an increased band bending potential which facilitates the charge separation at space charge region. The reduced activation energy barrier for SPH will facilitate the transport of photo-excited carriers for the enhanced PEC, which is of interest for further carrier dynamics study.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Exploring the frontiers of condensed-phase chemistry with a general reactive machine learning potential

Abstract Atomistic simulation has a broad range of applications from drug design to materials discovery. Machine learning interatomic potentials (MLIPs) have become an efficient alternative to computationally expensive ab initio simulations. For this reason, chemistry and materials science would greatly benefit from a general reactive MLIP, that is, an MLIP that is applicable to a broad range of reactive chemistry without the need for refitting. Here we develop a general reactive MLIP (ANI-1xnr) through automated sampling of condensed-phase reactions. ANI-1xnr is then applied to study five distinct systems: carbon solid-phase nucleation, graphene ring formation from acetylene, biofuel additives, combustion of methane and the spontaneous formation of glycine from early earth small molecules. In all studies, ANI-1xnr closely matches experiment (when available) and/or previous studies using traditional model chemistry methods. As such, ANI-1xnr proves to be a highly general reactive MLIP for C, H, N and O elements in the condensed phase, enabling high-throughput in silico reactive chemistry experimentation.

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

Effect of frequency detuning on Brillouin lasing in microcavities

We have theoretically investigated Brillouin lasing in microcavities in the case when the Brillouin shift and the intermode spacing of the microcavity do not coincide. It is shown that, despite the rise of the lasing threshold, a significant increase in the Brillouin signal intensity can be achieved in this case compared to the resonance one. A necessary condition for this effect is to select an optimal value of detuning of the pump radiation frequency from the frequency of the corresponding microcavity mode. The result of increasing the lasing threshold is also a narrowing of the Brillouin signal lasing range in the nonresonant case, which leads to a decrease in the signal noise level provided the detuning value is optimally selected. Analytical calculations are confirmed by the results of numerical modelling. (paper)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1974

Relative coronal abundances derived from X-ray observations 3: The effect of cascades on the relative intensity of Fe (XVII) line fluxes, and a revised iron abundance

Permitted lines in the optically thin coronal X-ray spectrum were analyzed to find the distribution of coronal material, as a function of temperature, without special assumptions concerning coronal conditions. The resonance lines of N, O, Ne, Na, Mg, Al, Si, S, and Ar which dominate the quiet coronal spectrum below 25A were observed. Coronal models were constructed and the relative abundances of these elements were determined. The intensity in the lines of the 2p-3d transitions near 15A was used in conjunction with these coronal models, with the assumption of coronal excitation, to determine the Fe XVII abundance. The relative intensities of the 2p-3d Fe XVII lines observed in the corona agreed with theoretical prediction. Using a more complete theoretical model, and higher resolution observations, a revised calculation of iron abundance relative to hydrogen of 0.000026 was made.

Walker, A. B. C., Jr.↗
NASA NTRS1976

General purpose simulation system of the data management system for Space Shuttle mission 18

A simulation program for the flow of data through the Data Management System of Spacelab and Space Shuttle was presented. The science, engineering, command and guidance, navigation and control data were included. The programming language used was General Purpose Simulation System V (OS). The science and engineering data flow was modeled from its origin at the experiments and subsystems to transmission from Space Shuttle. Command data flow was modeled from the point of reception onboard and from the CDMS Control Panel to the experiments and subsystems. The GN&C data flow model handled data between the General Purpose Computer and the experiments and subsystems. Mission 18 was the particular flight chosen for simulation. The general structure of the program is presented, followed by a user's manual. Input data required to make runs are discussed followed by identification of the output statistics. The appendices contain a detailed model configuration, program listing and results.

Bengtson, N. M.↗
NASA NTRS1988

The chemical composition of the Lambda Bootis stars

Measurements of the equivalent widths of 24 ultraviolet lines from IUE spectra of 10 Lambda Bootis or suspected Lambda Bootis stars and 19 normal standard stars of spectral types B8-A7 have been compared with line strengths determined using model atmospheres. Abundance differences are estimated via a differential analysis technique. It is found that the ratio of C, N, and O to the heavier elements Mg to Ni is significantly larger than that for solar composition stars.

Baschek, B.↗
NASA NTRS1993

Energy-loss cross sections for inclusive charge-exchange reactions at intermediate energies

Charge-exchange reactions for scattering to the continuum are considered in a high-energy multiple scattering model. Calculations for (p,n) and (He-3,H-3) reactions are made and compared with experimental results for C-12, O-16, and Al-27 targets. Coherent effects are shown to lead to an important role for inelastic multiple scattering terms when light projectiles are considered.

Cucinotta, Francis A.↗
NASA NTRS1995

Nucleosynthesis in AGB stars: Observation of Mg-25 and Mg-26 in IRC+10216 and possible detection of Al-26

We report the detection in the circumstellar envelope IRC+10216 of millimeter lines of the rare isotopomers (25)MgNC and (26)MgNC, as well as of a line at 234433 MHz, which could be the J= 7-6 transition of (26)AlF (an alternate, although less likely identified would be the J= 9-8 transition of NaF). The derived Mg-24:Mg-25:Mg-26 isotopic abundance ratios (78 : 11+/- 1 : 11 +/-1) are consistent with the solar system values (79.0:10.0:11.0), following Anders & Grevesse 1989). According to new calculations of evolutionary models of 3 solar mass and 5 solar mass asymptotic giant branch (AGB) stars, these ratios and the previously measured N, O and Si isotopic ratios imply that the central star had an initial mass 3 solar mass (less than or equal to M(sub *, ini) less than 5 solar mass and has already experienced many 3rd dredge-up events. From this, it can be predicted that the Al-26/Al-27 isotopics ratio lies between 0.01 and 0.08; in fact, the value derived in the case that U234433 arises from (26)AlF is Al-26/Al-27 = 0.04. The identification of the (25)MgNC and (26)MgNC lines was made possible by ab-initio quantum mechanical calculations of the molecule geometrical structure. It was confirmed through millimeter-wave laboratory measurements. The quantum mechanical calculations are briefly described and the laboratory results presented in some detail. The rotation constants B, D, H and the spin-rotation constant gamma of (25)MgNC and (26)MgNC are determined from a fit of laboratory and astronomical data.

Guelin, M.↗
NASA NTRS2002

High-Latitude Magnetic Reconnection in Sub-Alfvenic Flow as Observed by Interball Tail on 29 May 1996

The Interball/Tail spacecraft crossed the high latitude magnetopause near the cusp region under stable northward IMF conditions on 29 May 1996, with magnetic local time and magnetic latitude approx. 7.3 hours, approx. 65.4 degrees, respectively. The Interball Tail spacecraft observed quasi-steady reconnection and a relatively stable reconnection site at high latitudes. Observed sunward plasma flow and tangential stress balance indicated that reconnection occurred poleward of the magnetic cusp, above the spacecraft location. The spacecraft observed sub-alfvenic flow in the magnetosheath region adjacent to the magnetopause current layer near the reconnection site indicating that the reconnection site may have moved in the sunward direction. These observations suggest that the region of sub-alfvenic flow and stable, quasi-steady reconnection extend to very high latitudes under northward IMF conditions which is not consistent with the gas dynamic model predictions.

Smirnov, V. N.↗
NASA NTRS2000

Transitional mixing in a binary species supercritical, temporal mixing layer

The turbulent mixing of fluids at high pressure is a topic of much interest as it is relavant both to the natural phenomena and to technical applications. In the realm of technical applications, liquid rocket combustion presents a particular challenge as the operating conditions are supercritical with respect to both fuel and oxidizer, making mandatory the understanding of supercritical fluid behavior for a potentially explosive mixture. In this situation, numerical simulations with validated models can contribute information that would be otherwise impossible to obtain.

supercritical↗
DOE OSTI2025

A machine learning approach to quantify degradation of nuclear fuels and the effects of fission products

Nuclear fuel performance is critically dependent on understanding the evolution of fuel properties under operational conditions, a complex challenge driven by chemical changes and substantial radiation damage during fission. Traditionally, property evolution has been determined via empirical data collected following irradiation. However, these empirical correlations are limited in their applicability beyond the specific conditions in which they were obtained. This study explores a novel approach to address this challenge by applying materials informatics to develop a machine learning random forest (ML-RF) model that captures the effects of fission products on fuel compounds. The model predicts formation enthalpy (ΔH f ) by leveraging extensive quantum materials property data and correlating it with material descriptors such as composition, atomic and site features, and crystal lattice properties. This ML-RF model enables rapid interpolation across the compositional and structural spaces covered by the training data, thus supporting high-throughput screening and energetic ranking of candidate phases. The model demonstrates the ability to predict ΔH f with a mean absolute error (MAE) of approximately 0.1 to 0.2 eV/atom across a wide range of compounds, including key nuclear fuel systems (U-O, U-N, U-C, U-Si, and U-Mo). For example, it was used to assess shifts in stoichiometry for UO 2 (O/M) and UN (N/M) fuels, revealing their distinct tendencies in chemical potential variation and enabling preliminary convex hull analyses. Furthermore, the model provides insights into how individual fission products affect fuel properties. Results indicate that larger fission products (e.g., Nd, Pu, Ce) have a more pronounced impact on UO 2 , while lighter ones (e.g., Zr) strongly influence UN. Here, the model developed in this work can be used to support the Accelerated Fuel Qualification approach by facilitating preliminary evaluations prior to extensive materials modeling and experimentation. To this end, the trained model has been made available to the fuel community to support ongoing fuel development efforts.

Accelerated fuel qualification↗
NASA NTRS1996

A Detailed Level Kinetics Model of NO Vibrational Energy Distributions

Several contemporary problems have pointed to the desirability of a detailed level kinetics approach to modeling the distribution of vibrational energy in NO. Such a model is necessary when vibrational redistribution reactions are insufficient to maintain a Boltzmann distribution over the vibrational energy states. Recent calculations of the rate constant for the first reaction of the Zeldovich mechanism (N2 + O (goes to) NO + N) have suggested that the product NO is formed in high vibrational states. In shock layer flowfields, the product NO molecules may experience an insufficient number of collisions to establish a Boltzmann distribution over vibrational states, thus necessitating a level kinetics model. In other flows, such as expansions of high temperature air, fast, near-resonance vibrational energy exchanges with N2 and O2 may also require a level specific model for NO because of the relative rates of vibrational exchange and redistribution. The proposed report will integrate computational and experimental components to construct such a model for the NO molecule.

Sharma, Surendra P.↗