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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

Origin of organic matter in the protosolar nebula and in comets

Comet organics are traced to their origin in interstellar space. Possible sources of comet organics from solar nebula chemistry are briefly discussed. The infrared spectra of interstellar dust are compared with spectra of solar (space) irradiated laboratory organic residues and with meteorites. The spectra compare very favorably. The atomic composition of first generation laboratory organic residues compares favorably with that of comet Halley organics if divided into approrpriate 'volatile' (less refreactory) and 'refractory' (more refractory) complex organics.

Greenberg, J. M.↗
DOE OSTI2021

Particle transport constraints via Bayesian spectral fitting of multiple atomic lines

Optimized operation of fusion devices demands detailed understanding of plasma transport, a problem that must be addressed with advances in both measurement and data analysis techniques. In this work, we adopt Bayesian inference methods to determine experimental particle transport, leveraging opportunities from high-resolution He-like ion spectra in a tokamak plasma. The Bayesian spectral fitting code is used to analyze resonance (w), forbidden (z), intercombination (x, y), and satellite (k, j) lines of He-like Ca following laser blow-off injections on Alcator C-Mod. This offers powerful transport constraints since these lines depend differently on electron temperature and density, but also differ in their relation to Li-like, He-like, and H-like ion densities, often the dominant Ca charge states over most of the C-Mod plasma radius. Using synthetic diagnostics based on the AURORA package, we demonstrate improved effectiveness of impurity transport inferences when spectroscopic data from a progressively larger number of lines are included.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Uncertainties in Atomic Data for Modeling Astrophysical Charge Exchange Plasmas

Relevant uncertainties of theoretical atomic data are vital to determining the accuracy of plasma diagnostics in a number of areas, including, in particular, the astrophysical study. We present a new calculation of the uncertainties on the present theoretical ion-impact charge exchange atomic data and X-ray spectra, based on a set of comparisons with the existing laboratory data obtained in historical merged-beam, cold-target recoil-ion momentum spectroscopy, and electron beam ion traps experiments. The average systematic uncertainties are found to be 35–88% on the total cross sections, and 57–75% on the characteristic line ratios. The model deviation increases as the collision energy decreases. The errors on total cross sections further induce a significant uncertainty to the calculation of ionization balance for low-temperature collisional plasmas. Substantial improvements of the atomic database and dedicated laboratory measurements are needed to obtain the current models, ready for the X-ray spectra from the next X-ray spectroscopic mission.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2019

CHIANTI-An Atomic Database for Emission Lines. XV. Version 9, Improvements for the X-Ray Satellite Lines

CHIANTI contains a large quantity of atomic data for the analysis of astrophysical spectra. Programs are available in IDL and Python to perform calculation of the expected emergent spectrum from these sources. The database includes atomic energy levels, wavelengths, radiative transition probabilities, rate coefficients for collisional excitation, ionization, and recombination, as well as data to calculate free–free, free–bound, and two-photon continuum emission. In Version 9, we improve the modeling of the satellite lines at X-ray wavelengths by explicitly including autoionization and dielectronic recombination processes in the calculation of level populations for select members of the lithium isoelectronic sequence and Fe XVIII–XXIII. In addition, existing data sets are updated, new ions are added, and new total recombination rates for several Fe ions are included. All data and IDL programs are freely available at http://www.chiantidatabase.org or through SolarSoft, and the Python code ChiantiPy is also freely available at https://github.com/chianti-atomic/ChiantiPy.

X-rays (general)↗
DOE OSTI2021

Unraveling Cu Chemical Signature in CdTe by Spectral Fluorescence Mapping

X-ray absorption spectroscopy (XAS) has been shown to be a powerful tool to unravel the chemical environment of a given atom within a matrix. When used in correlative X-ray microscopy approaches, XAS allows one to probe with nanoscale precision regions of particular interest in an absorber. Herein, we use X-ray absorption near edge structure (XANES) to evaluate the chemical environment of Cu atoms within a CdTe solar cell. The reconstruction of XANES spectra from XRF maps have unfolded 2D maps of Cu chemical structures. In this work, we found that most Cu atoms exist in Cu 2 Te and Cu 1.4 Te phase. Moreover, we found traces of CuTe, Cu 2 O, CuO, Cu 2 S, CuS, and metallic Cu phase. Investigating Cu chemical structures at different performing areas, we found no observable correlation between Cu chemical structures and electrical performance. This approach allows tracking of Cu chemical structures along with electrical performance and elemental distribution simultaneously, with high spatial resolution in a statistically practical way.

CdTe↗
NASA NTRS1987

The delta upsilon = 1 fundamental bands of carbon monoxide in late-type stars

A program was begun to develop the fundamental vibration-rotation bands of CO near 4.7 micron, as a tool to investigate the properties of late type stellar atmospheres. The strong delta v = 1 lines are sensitive probes of the thermal structure of the outer layers, which can be strongly affected by the CO, itself: cooling in the fundamental lines can depress the surface temperature to low values that are in sharp contrast with those derived from chromospheric diagnostics like Ca II K and Mg II k. Cool atmospheric models are being constructed to reproduce observed high resolution CO spectra of several late-type stars. The sensitivity is illustrated of CO LTE spectra to variations in T sub eff, log g, (Fe/H), and isotopic abundances of C and O for a grid of such models. In parallel, the assumptions of LTE line formation are tested using newly available cross sections for translational-to-vibrational energy exchange in collisions of atomic H on CO. In addition, spectra of CO and Ca II K calculated from semi-empirical UV based hot chromospheric models are used to estimate geometrical filling factors for the CO dominated and chromospheric regions on the stellar surface, in the spirit of Ayres' thermal bifurcation scenario.

Wiedemann, G.↗
DOE OSTI2025

Linearized Pair-Density Functional Theory with Spin–Orbit Coupling

Here, we include spin–orbit coupling (SOC) effects in linearized pair-density functional theory (L-PDFT), which is a multistate extension of multiconfiguration pair-density functional theory (MC-PDFT). Both 1-electron and 2-electron SOC integrals are computed using Breit-Pauli and Douglas–Kroll–Hess Hamiltonians in the atomic mean-field approximation. SO-L-PDFT removes the unphysical J-symmetry breaking observed in MC-PDFT. The accuracy of SO-L-PDFT is validated by calculations of zero-field splittings, fine-structure excitation energies, and low-energy excited-state spectra for a diverse group of atoms and molecules spanning the whole range of the periodic table, including atoms of groups 3, 11, and 13–17, the Ce 3+ and U 5+ ions, group 16 monohydrides, group 17 monoxides, lanthanide hexachlorides ([CeCl 6 ] 3− , [PrCl 6 ] 3− , and [NdCl 6 ] 3− ), actinyl ions ([UO 2 ] + , [NpO 2 ] 2+ ), and tricarbonatoactinyl complexes ([UO 2 (CO 3 ) 3 ] 5− , [NpO 2 (CO 3 ) 3 ] 4− ). We also compare the results to new spin–orbit-inclusive calculations by single-state and multistate multireference perturbation theory.

Hamiltonians↗
NASA NTRS2013

Herschel Observations of Gas and Dust in the Unusual 49 Ceti Debris Disk

We present far-IR/sub-mm imaging and spectroscopy of 49 Ceti, an unusual circumstellar disk around a nearby young A1V star. The system is famous for showing the dust properties of a debris disk, but the gas properties of a low-mass protoplanetary disk. The data were acquired with the Herschel Space Observatory PACS and SPIRE instruments, largely as part of the “Gas in Protoplanetary Systems” (GASPS) Open Time Key Programme. Disk dust emission is detected in images at 70, 160, 250, 350, and 500 micron; 49 Cet is significantly extended in the 70 micron image, spatially resolving the outer dust disk for the first time. Spectra covering small wavelength ranges centered on eight atomic and molecular emission lines were obtained, including [O i] 63 micron and [C ii] 158 micron. The C ii line was detected at the 5 sigma level—the first detection of atomic emission from the disk. No other emission lines were seen, despite the fact that the Oi line is the brightest one observed in Herschel protoplanetary disk spectra. We present an estimate of the amount of circumstellar atomic gas implied by the C ii emission. The new far-IR/sub-mm data fills in a large gap in the previous spectral energy distribution (SED) of 49 Cet. A simple model of the new SED confirms the two-component structure of the disk: warm inner dust and cold outer dust that produces most of the observed excess. Finally, we discuss preliminary thermochemical modeling of the 49 Cet gas/dust disk and our attempts to match several observational results simultaneously. Although we are not yet successful in doing so, our investigations shed light on the evolutionary status of the 49 Cet gas, which might not be primordial gas but rather secondary gas coming from comets.

thermochemical modeling↗
NASA NTRS1992

Atomic and molecular data for space astronomy - Needs, analysis, and availability; 21st IAU General Assembly, Buenos Aires, Argentina, July 23-Aug. 1, 1991, Selected Papers

The present volume on atomic and molecular spectroscopic data for space astrophysics discusses scientific problems and laboratory data needs associated with the Hubble Space Telescope, atomic data needed for far ultraviolet astronomy with HUT and FUSE and for analysis of EUV and X-ray spectra, and data for observations of interstellar medium with the Hubble Space Telescope. Attention is also given to atomic and molecular data for analysis of IR spectra from ISO and SIRTF, atomic data from the opacity project, sources of atomic spectroscopic data for astrophysics, and summary of current molecular data bases.

Smith, Peter L.↗
DOE OSTI2022

Computational optimal transport for molecular spectra: The semi-discrete case

Comparing a discrete molecular spectrum to a continuous molecular spectrum in a quantitative manner is a challenging problem, for example, when attempting to fit a theoretical stick spectrum to a continuous spectrum. In this paper, the use of computational optimal transport is investigated for such a problem. In the optimal transport literature, the comparison of a discrete and a continuous spectrum is referred to as semi-discrete optimal transport and is a situation where a metric such as least-squares may be difficult to define except under special conditions. The merits of an optimal transport approach for this problem are investigated using the transport distance defined for the semi-discrete case. A tutorial on semi-discrete optimal transport for molecular spectra is included in this paper, and several well-chosen synthetic spectra are investigated to demonstrate the utility of computational optimal transport for the semi-discrete case. Among several types of investigations, we include calculations showing how the frequency resolution of the continuous spectrum affects the transport distance between a discrete and a continuous spectrum. We also use the transport distance to measure the distance between a continuous experimental electronic absorption spectrum of SO 2 and a theoretical stick spectrum for the same system. The comparison of the theoretical and experimental SO 2 spectra also allows us to suggest a theoretical value for the band origin that is closer to the observed band origin than previous theoretical values.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1998

Quiet-Time Spectra and Abundances of Energetic Particles During the 1996 Solar Minimum

This report concerns the energy spectra and abundances of ions with atomic number, Z, in the interval 2 greater than or equal to Z and Z less than or equal to 36 and energies approximately 3-20 MeV/amu for solar and interplanetary quiet periods between November 1994 and April 1998 as measured by the large-geometry LEMT telescope on the Wind spacecraft near Earth. The energy spectra show the presence of galactic (GCR) and 'anomalous' cosmic ray (ACR) components, depending on the element. ACR components are reported for Mg and Si for the first time at 1 AU and the previous observation of S and Ar is confirmed. However, only GCR components are clearly apparent for the elements Ca, Ti, Cr, Fe, as well as for C. New limits are placed on a possible ACR contribution for other elements, including Kr.

Reames, Donald V.↗
DOE OSTI2020

ATOMIC Simulations and Experimental Data for Basalt-like Compounds

This data consists of simulations and experimental measurements of laser-induced breakdown spectroscopy (LIBS). The simulations are produced by ATOMIC, a general purpose plasma modeling and kinetics code that has been designed to compute emission (or absorption) spectra from plasmas [2]. The makeup of the plasma was considered to be divided into some proportion water, some proportion Martian atmosphere (CO2), and some proportion target (from the rock or object impacted by the laser), where these proportions add to 1. Based on expert knowledge, the proportion of water was kept in the range [0.0,0.5] and the proportion of atmosphere was kept in the range [0.02, 0.9]. Our overall suite of simulations contains six sets of simulations that differ in which elements were considered to make up the target. Within each set, we used uniformly drawn temperatures and log mass densities within pre-specified ranges. The temperature range was [0.5,1.5] eV and the log (base 10) mass density range was [-7,-4]. The proportion of water, atmosphere, and target were drawn from a symmetric Dirichlet distribution, but draws in which the propor- tion of water or atmosphere exceeded the pre-specified limits were rejected from the design. Up to eleven constituent elements (Si, Al, Fe, Mg, Ca, O, Ti, Mn, Na, K, P) were considered for the target, as they are the most common elements found in basalt compounds and were used in [1]. For each run, the proportions of the constituent elements making up the target were drawn from a symmetric Dirichlet distribution. We ran 1,350 simulations that included nonzero proportions of all eleven elements. We also ran simulations which excluded some of these elements. In particular, we ran 1,000 simulations that only included nonzero proportions for the six most common elements (Si, Al, Fe, Mg, Ca, O). We also ran five sets, each with 500 simulations, that only included nonzero proportions for five of the six most common elements (but where all sets included O). Thus, we generated a total of 4,850 spectra representing basalt-like compounds in which the target was comprised of oxygen and between four and ten other elements. The ATOMIC code produced spectra over a range of 240nm - 880nm that roughly mimics the range collected by the ChemCam instrument on the Mars rover Curiosity. Each spectra had 32,000 wavelengths split across three spectrometer ranges (to mimic ChemCam). The experimental data, described in [1], measures a prepared basalt sample. All files are kept in directories whose names indicate the set of elements considered for the target with file names numbered to indicate the line in the design files used to produce the simulation. The designs are provided as text files with names indicating their purpose. The experimental data is provided as a CSV file which contains a header with measurement information, followed by a collection of 50 shots across a collection of wavelengths, along with the computed median and mean across shots.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Surface analysis insight note: X‐ray photoelectron spectroscopy analysis of battery electrodes—Challenges with nickel–manganese–cobalt and Li examples using an Al Kα x‐ray source

X‐ray photoelectron spectroscopy (XPS) has become a highly important tool for the analysis of battery materials and components. However, both anecdotal and detailed analysis of selected parts of the literature indicate that many reports of XPS on battery electrodes have significant analysis or data flaws. In this paper, we highlight several of the common challenges that analysts face when using XPS for battery materials, pointing to recent literature that addresses many of the critical issues associated with sample preparation as well as data collection and analysis. A common error for battery materials (and other materials) involves ignoring peak overlaps and interferences. Specifically, when a “minor” peak associated with a component in relatively high concentration overlaps or contributes to the primary peak (or one recommended for quantitative analysis) from a different element in the material. Overlap issues apply to many battery electrodes composed of many elements with complex photoelectron peak structures, as well as those involving peaks with seemingly simpler spectral envelopes such as Li and F. Examples of issues associated with battery systems are highlighted by a discussion of challenges associated with XPS analysis of Li and nickel–manganese–cobalt (NMC) electrodes in battery systems. Lithium analysis has challenges associated with the preparation and an often‐unrecognized peak overlap with F. In our laboratory and in the literature, NMC electrodes are often examined and new XPS users do not always recognize interference of the Auger signal from F KLL (in or on the electrode) with Ni 2p photoelectron spectrum when generated with Al Kα X‐rays. The use of simulated spectra involving both F and NiO demonstrates the extent of F Auger contributions to the Ni 2p signal strength as a function of the F/Ni atom ratio in the material and suggests spectra information that can be used to identify how significant effects will be on the resultant spectra. Our analysis demonstrates that in many cases overlap issues are significant for real electrode materials.

25 ENERGY STORAGE↗
DOE OSTI2023

A semiempirical transparency model for dual energy cargo radiography applications

Cargo containers passing through ports are scanned by non-intrusive inspection systems to search for concealed illicit materials. By using two photon beams with different energy spectra, dual energy inspection systems are sensitive to both the area density and the atomic number of cargo contents. Most literature on the subject assumes a simple exponential attenuation model for photon intensity in which only free streaming photons are detected. However, this approximation neglects second order effects such as scattering, leading to a biased model and thus incorrect material predictions. This work studies the accuracy of the free streaming model by comparing it to simulation outputs, finding that the model shows poor atomic number reconstruction accuracy at high- Z and suffers significantly if the source energy spectra and detector response function are not known exactly. To address these challenges, this work introduces a semiempirical transparency model which modifies the free streaming model by rescaling different components of the mass attenuation coefficient, allowing the model to capture secondary effects ignored by the free streaming model. The semiempirical model displays improvement agreement with simulated results at high- Z and shows excellent extrapolation to materials and thicknesses which were not included during the calibration step. Furthermore, this work demonstrates that the semiempirical model yields accurate atomic number predictions even when the source spectra and detector response are not known exactly. In conclusion, using the semiempirical model, manufacturers can perform a simple calibration to enable more precise Z reconstruction capabilities, which has the potential to significantly improve the performance of existing dual energy radiographic systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1999

Quiet-Time Spectra and Abundances of Energetic Particles During the 1996 Solar Minimum

We report the energy spectra and abundances of ions with atomic number, Z, in the interval Z is greater than or equal to 2 and Z is less than or equal to 36 and energies approximately 3-20 MeV/amu for solar and interplanetary quiet periods between 1994 November and 1998 April as measured by the large-geometry Low Energy Matrix Telescope (LEMT) telescope on the Wind spacecraft near Earth. The energy spectra show the presence of galactic (GCR) and "anomalous" cosmic ray (ACR) components, depending on the element. ACR components are reported for Mg and Si for the first time at 1 AU and the previous observation of S and Ar is confirmed. However, only GCR components are clearly apparent for the elements Ca, Ti, Cr, Fe, as well as for C. New limits are placed on a possible ACR contribution for other elements, including Kr.

Reames, Donald V.↗
DOE OSTI2023

Radiolytic Evaluation of 3,4,3-LI(1,2-HOPO) in Aqueous Solutions

We report the octadentate hydroxypyridinone ligand 3,4,3-LI(1,2-HOPO) (abbreviated as HOPO) has been identified as a promising candidate for both chelation and f-element separation technologies, two applications that require optimal performance in radiation environments. However, the radiation robustness of HOPO is currently unknown. Here, we employ a combination of time-resolved (electron pulse) and steady-state (alpha self-radiolysis) irradiation techniques to elucidate the basic chemistry of HOPO and its f-element complexes in aqueous radiation environments. Chemical kinetics were measured for the reaction of HOPO and its Nd(III) ion complex ([Nd III (HOPO)] - ) with key aqueous radiation-induced radical transients (eaq - , H · atom, and · OH and NO 3 · radicals). The reaction of HOPO with eaq - is believed to proceed via reduction of the hydroxypyridinone moiety, while transient adduct spectra indicate that reactions with the H · atom and · OH and NO 3 · radicals proceeded by addition to HOPO's hydroxypyridinone rings, potentially allowing for the generation of an extensive suite of addition products. Complementary steady-state 241 Am(III)-HOPO complex ([ 241 Am III (HOPO)] - ) irradiations showed the gradual release of 241 Am(III) ions with increasing alpha dose up to 100 kGy, although complete ligand destruction was not observed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Impact of super-Gaussian electron distributions on plasma K-shell emission

Electron distributions in laser-produced plasmas will be driven toward a super-Gaussian distribution due to inverse bremsstrahlung absorption [Langdon, Phys. Rev. Lett. 44, 575 (1980)]. Both theoretical and experimental evidence suggest that fundamental plasma properties are altered by the super-Gaussian distribution. Here, this paper examines how the super-Gaussian distribution affects the ionization balance and K-shell emission of atomic plasmas, utilizing approximate formulas and detailed collisional-radiative simulations. While the impact on plasma ionization is small, K-shell spectra can be significantly modified. Based on these findings, we demonstrate that K-shell spectroscopy can be used to infer super-Gaussian or other similar nonequilibrium electron distributions.

Atomic spectra↗