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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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS2007

SAGE III Aerosol Extinction Validation in the Arctic Winter: Comparisons with SAGE II and POAM III

The use of SAGE III multiwavelength aerosol extinction coefficient measurements to infer PSC type is contingent on the robustness of both the extinction magnitude and its spectral variation. Past validation with SAGE II and other similar measurements has shown that the SAGE III extinction coefficient measurements are reliable though the comparisons have been greatly weighted toward measurements made at mid-latitudes. Some aerosol comparisons made in the Arctic winter as a part of SOLVE II suggested that SAGE III values, particularly at longer wavelengths, are too small with the implication that both the magnitude and the wavelength dependence are not reliable. Comparisons with POAM III have also suggested a similar discrepancy. Herein, we use SAGE II data as a common standard for comparison of SAGE III and POAM III measurements in the Arctic winters of 2002/2003 through 2004/2005. During the winter, SAGE II measurements are made infrequently at the same latitudes as these instruments. We have mitigated this problem through the use potential vorticity as a spatial coordinate and thus greatly increased the number of coincident events. We find that SAGE II and III extinction coefficient measurements show a high degree of compatibility at both 1020 nm and 450 nm except a 10-20% bias at both wavelengths. In addition, the 452 to 1020-nm extinction ratio shows a consistent bias of approx. 30% throughout the lower stratosphere. We also find that SAGE II and POAM III are on average consistent though the comparisons show a much higher variability and larger bias than SAGE II/III comparisons. In addition, we find that the two data sets are not well correlated below 18 km. Overall, we find both the extinction values and the spectral dependence from SAGE III are robust and we find no evidence of a significant defect within the Arctic vortex.

Thomason, L. W.↗
DOE OSTI2025

Unveiling the covalency of versatile Pu(iii)-N bonds in a unique plutonium(iii) complex

A trivalent plutonium–pyrazinyl–tetrazolate complex Na 2 [Pu(Hdtp)(dtp) 2 (H 2 O) 4 ]·9H 2 O (Pu_dtp, H 2 dtp = 2,3-di-1H-tetrazol-5-ylpyrazine) was synthesized through metathesis reaction of plutonium bromide and Na 2 (dtp)·2H 2 O in water. This structure is particularly notable among complexes formed by trivalent f-elements and the dtp 2− ligand in aqueous media. In contrast to other trivalent f-elements, including all Ln 3+ (with the exception of Pm 3+ ) and Cm 3+ , preferentially coordinated with eight water molecules rather than the nitrogen donors of the dtp 2− ligand, Pu 3+ exhibits a distinct affinity for nitrogen coordination. This observation provides strong evidence that the 5f electrons in Pu 3+ are more delocalized than other studied trivalent f-elements. In Pu_dtp, three distinct Pu(III)–N bonds are present: one Pu(III)–N5 from pyrazinyl, one Pu(III)–N4 from the least electronegative nitrogen in the tetrazolate, and three Pu(III)–N1/N2/N3 from the most electronegative nitrogens in the tetrazolate. Experimental Pu(III)–N bond lengths, Wiberg bond indices (WBI), natural localized molecular orbitals (NLMO), quantum theory of atoms in molecules (QTAIM), and energy decomposition analysis (EDA), reveal a covalency trend: Pu(III)–N from the most electronegative nitrogen in tetrazolate > Pu(III)–N from the least electronegative nitrogen in tetrazolate > Pu(III)–N from pyrazinyl. This trend arises from the increased negative charge on the most electronegative nitrogen atoms in the tetrazolate ring, enhancing electrostatic Pu–N1/N2/N3 interactions. These stronger electrostatic interactions lead to shorter bond lengths, thereby enhancing orbital overlap and greater covalency, compared to the less electronegative nitrogen in tetrazolate (Pu–N4) and the neutral pyrazinyl nitrogen (Pu–N5).

Bai, Zhuanling [Colorado School of Mines, Golden, ↗
NASA NTRS1997

Differentiating Between H and F or H and CN on C(III) or Si(III) Surfaces

A Sc tipped probe molecule yields a larger difference for the probe-H vs probe-F interaction energies than our previously studied, electron-rich pyridine (C5H5N) and (CH3)3PO probes. However, the electron-deficient Sc tipped probe does not eliminate the probe-nearest data neighbor interaction problem associated with the C(III) surface. The difference in the probe-H and probe-F interaction energies is smaller for Si(III) than C(III), making it more difficult to differentiate between these two atoms on Si(III). The larger lattice constant for Si(III) significantly reduces the data atom-data atom interaction energy as well as the probe-neighbor interaction energies. This means that the H/CN system which is not practical for C(III) due to the CN-CN repulsion, is possible for Si(III). The difference in the probe-H and probe-CN interaction energies is very large for the H/CN data storage system, making this the best system studied to date. This system could be used on C(III) if a hydrogen 'fence' is built around each data site, which corresponds to using only one quarter of the surface sites for data storage.

Bauschlicher, Charles W.↗
NASA NTRS2006

Inter-Comparison of ILAS-II Version 1.4 Aerosol Extinction Coefficient at 780 nm with SAGE II, SAGE III, and POAM III Aerosol Data

The Improved Limb Atmospheric Spectrometer (ILAS) II on board the Advanced Earth Observing Satellite (ADEOS) II observed stratospheric aerosol in visible/near-infrared/infrared spectra over high latitudes in the Northern and Southern Hemispheres. Observations were taken intermittently from January to March, and continuously from April through October, 2003. We assessed the data quality of ILAS-II version 1.4 aerosol extinction coefficients at 780 nm from comparisons with the Stratospheric Aerosol and Gas Experiment (SAGE) II, SAGE III, and the Polar Ozone and Aerosol Measurement (POAM) III aerosol data. At heights below 20 km in the Northern Hemisphere, aerosol extinction coefficients from ILAS-II agreed with those from SAGE II and SAGE III within 10%, and with those from POAM III within 15%. From 20 to 26 km, ILAS-II aerosol extinction coefficients were smaller than extinction coefficients from the other sensors; differences between ILAS-II and SAGE II ranged from 10% at 20 km to 34% at 26 km. ILAS-II aerosol extinction coefficients from 20 to 25 km in February over the Southern Hemisphere had a negative bias (12-66%) relative to SAGE II aerosol data. The bias increased with increasing altitude. Comparisons between ILAS-II and POAM III aerosol extinction coefficients from January to May in the Southern Hemisphere (defined as the non-Polar Stratospheric Cloud (PSC) season ) yielded qualitatively similar results. From June to October (defined as the PSC season ), aerosol extinction coefficients from ILAS-II were smaller than those from POAM III above 17 km, as in the case of the non-PSC season; however, ILAS-II and POAM III aerosol data were within 15% of each other from 12 to 17 km.

Saitoh, Naoko↗
DOE OSTI2026

Plutonium(III) versus uranium(III) and samarium(III) in small molecule activation chemistry

We report the PuIII complex, [PuIII(CpMe4)3] (1-Pu), and demonstrate its differences in small molecule reactivity compared to the UIII and SmIII analogs, [UIII(CpMe4)3] (1-U) and [SmIII(CpMe4)3] (1-Sm), respectively. 1-Pu reductively cleaves the small molecule (PhS)2, affording a PuIII complex, [{PuIII(CpMe4)2}2(μ-SPh)2] (2-Pu), while retaining the PuIII center and eliminating (CpMe4)2 as a by-product, a fingerprint of a sterically induced reduction (SIR) reaction. Sm is often used as a surrogate for Pu, but the analogous [SmIII(CpMe4)3], (1-Sm), is unreactive. The (PhS)2 cleavage by 1-U proceeds solely via a metal-based oxidation (i.e., UIII → UIV), to form [UIV(CpMe4)3(SPh)] (3-U). Only 1-U reacts with (PhHN)2, affording the reductive cleavage product, [UIV(CpMe4)3(NHPh)] (4-U). The difference in reactivity of 1-Pu compared to complexes 1-Sm and 1-U was unexpected, and since SIR chemistry can enable complexes to participate in otherwise impossible reductive transformation of substrates, this reinforces the importance of studying small molecule reactivity with the transuranic elements.

Keener, Megan↗
NASA NTRS1978

Stellar model chromospheres. VII - Capella /G5 III +/, Pollux /K0 III/, and Aldebaran /K5 III/

Data from high-resolution SEC vidicon spectroscopy with a ground-based telescope (for the Ca II K line) and from spectral scans made with the BUSS ultraviolet balloon spectrograph (for the Mg II h and k lines) are used to derive models of the chromospheres and upper photospheres of three G-K giants. The models are based on partial-redistribution analyses of the Ca II K line wings and cores and on the fluxes in the Mg II lines. The photospheres thus computed are hotter than predicted by radiative-equilibrium models. The minimum-to-effective temperature ratio is found to decrease with decreasing effective temperature, while the mass column density at the top of the chromosphere increases with decreasing stellar surface gravity. The computed pressure at the chromosphere top in the primary member of the Capella spectroscopic binary system is 70 times smaller than the transition-region pressure derived by Haisch and Linsky (1976), which suggests that additional terms must be included in the transition-region energy equations for giant stars. Estimates of the Ca II and hydrogen column densities are made for the circumstellar envelope of Aldebaran.

Kelch, W. L.↗
NASA NTRS2003

Airborne Sun Photometer Measurements of Aerosol Optical Depth during SOLVE II: Comparison with SAGE III and POAM III Measurements

The 14-channel NASA Ames Airborne Tracking Sunphotometer (AATS-14) was operated aboard the NASA DC-8 during the Second SAGE III Ozone Loss and Validation Experiment (SOLVE II) and obtained successful measurements during the sunlit segments of eight science flights. These included six flights out of Kiruna, Sweden, one flight out of NASA Dryden Flight Research Center (DFRC), and the Kiruna-DFRC return transit flight. Values of spectral aerosol optical depth (AOD), columnar ozone and columnar water vapor have been derived from the AATS-14 measurements. In this paper, we focus on AATS-14 AOD data. In particular, we compare AATS-14 AOD spectra with temporally and spatially near-coincident measurements by the Stratospheric Aerosol and Gas Experiment III (SAGE III) and the Polar Ozone and Aerosol Measurement III (POAM III) satellite sensors. We examine the effect on retrieved AOD of uncertainties in relative optical airmass (the ratio of AOD along the instrument-to-sun slant path to that along the vertical path) at large solar zenith angles. Airmass uncertainties result fiom uncertainties in requisite assumed vertical profiles of aerosol extinction due to inhomogeneity along the viewing path or simply to lack of available data. We also compare AATS-14 slant path solar transmission measurements with coincident measurements acquired from the DC-8 by the NASA Langley Research Center Gas and Aerosol Measurement Sensor (GAMS).

Russell, P.↗
NASA NTRS2004

Aerosol Optical Depth Measurements by Airborne Sun Photometer in SOLVE II: Comparisons to SAGE III, POAM III and Airborne Spectrometer Measurements

The 14-channel NASA Ames Airborne Tracking Sunphotometer (AATS-14) measured solar-beam transmission on the NASA DC-8 during the Second SAGE III Ozone Loss and Validation Experiment (SOLVE II). This paper presents AATS-14 results for multiwavelength aerosol optical depth (AOD), including its spatial structure and comparisons to results from two satellite sensors and another DC-8 instrument. These are the Stratospheric Aerosol and Gas Experiment III (SAGE III), the Polar Ozone and Aerosol Measurement III (POAM III) and the Direct beam Irradiance Airborne Spectrometer (DIAS).

Russell, P.↗
DOE OSTI2026

Synthesis of Cp* Terphenylamido U(III) Iodide Complexes with a Substitutable Iodide Position to Generate Terminal U(III)–(κ 3 -BH 4 ) Complexes

Reaction of Cp*UI 2 (THF) 3 (Cp* = pentamethylcyclopentadienide; THF = tetrahydrofuran) with Na R3 TerNH ( R3 Ter = 2,6(2,4,6-R 3 C 6 H 2 ) 2 C 6 H 3 ; R = Me, Et, iPr) gave the U(III) monoiodide complexes Cp*( R3 TerNH)UI (R = Me, 1-Me; R = Et, 2-Et; R = iPr, 3-iPr). These complexes contain a functionalizable iodide position which reacts favorably with NaBH4 to give the κ 3 -borohydride complexes Cp*( R3 TerNH)U(H 3 BH) (R = Me, 4-Me; R = Et, 5-Et; R = iPr, 6-iPr). All compounds were experimentally characterized by SC-XRD, 1 H and 11 B NMR spectroscopy as well as UV–vis–NIR and FTIR analyses. DFT calculations corroborate the experimental findings, confirming the 5f 3 U(III) configuration across the entire series and revealing an increased U 5f orbital contribution in the borohydride derivatives. All compounds exhibit small but non-negligible U(III)–(η 6 -arene) δ-back-bonding interactions arising from the unpaired 5f electrons. Calculated steric parameters show progressively greater shielding of the U(III) center with increasing bulk of the terphenyl substituents from Me to iPr.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
NASA NTRS2015

Earth Science With the Stratospheric Aerosol and Gas Experiment III (SAGE III) on the International Space Station

The Stratospheric Aerosol and Gas Experiment (SAGE) III is the fourth generation of solar occultation instruments operated by NASA, the first coming under a different acronym, to investigate the Earth's upper atmosphere. Three flight-ready SAGE III instruments were built by Ball Aerospace in the late 1990s, with one launched aboard the former Russian Aviation and Space Agency (now known as Roskosmos) Meteor-3M platform on 10 December 2001 (continuing until the platform lost power in 2006). Another of the original instruments was manifested for the ISS in the 2004 time frame, but was delayed because of budgetary considerations. Fortunately, that SAGE III/ISS mission was restarted in 2009 with a major focus upon filling an anticipated gap in ozone and aerosol observation in the second half of this decade. Here we discuss the mission architecture, its implementation, and data that will be produced by SAGE III/ISS, including their expected accuracy and coverage. The 52-degree inclined orbit of the ISS is well-suited for solar occultation and provides near-global observations on a monthly basis with excellent coverage of low and mid-latitudes. This is similar to that of the SAGE II mission (1985-2005), whose data set has served the international atmospheric science community as a standard for stratospheric ozone and aerosol measurements. The nominal science products include vertical profiles of trace gases, such as ozone, nitrogen dioxide and water vapor, along with multi-wavelength aerosol extinction. Though in the visible portion of the spectrum the brightness of the Sun is one million times that of the full Moon, the SAGE III instrument is designed to cover this large dynamic range and also perform lunar occultations on a routine basis to augment the solar products. The standard lunar products were demonstrated during the SAGE III/M3M mission and include ozone, nitrogen dioxide & nitrogen trioxide. The operational flexibility of the SAGE III spectrometer accomplishes the main goal of producing ozone and aerosol extinction profiles, while allowing exploration of new possibilities for the occultation technique, such as night-time aerosol extinction profiles or other trace gases not measured by SAGE in the past.

Zawodny, Joe↗
DOE OSTI2025

Modeling neutral defects in III-V ternary alloys with a special quasirandom structure: Analysis of As- and III-site point defects in InGaAs

While first-principles density functional theory modeling has become a vital tool to investigate defect properties in semiconductors, the lack of crystalline periodicity in pseudobinary random composition alloys, such as In 1−𝑥 ⁢Ga 𝑥 ⁢As, complicates such analyses. We present a simulation strategy to systematically take into account the variability in the local defect environment in order to predict statistical properties of neutral intrinsic defects in In 1−𝑥⁢ Ga 𝑥 ⁢As. We use a comprehensive sampling from a modest-sized 64-atom special quasirandom structure (SQS) to define a statistically representative set of defects, and use a 512-atom hypercell, a 2 × 2 × 2 supercell of SQS supercells, to achieve cell-size convergence. We articulate an equivalent site principle and describe how it constrains atomic chemical reference energies in computation of defect formation energies in pseudobinary alloys. A simple protocol for estimating reference energies for the Ga and In atoms sharing the III site succeeds in obtaining the equivalence of defects at Ga-sites and In sites in the SQS supercell, (<30 meV differences in average formation energies). For III-site defects, such as the As antisite As III , the statistical variability in formation energies is modest, ≈ 0.1–0.2 eV. The variability in formation energy at As-site defects, such as the As vacancy 𝑣 As , can be much larger, >1 eV. The As antisite is shown to be a low-energy defect and the most likely to be present in as-grown materials, just as in GaAs. All other defects are higher-energy defects unlikely to be important in native material, but potentially important in radiation-damaged material. With a strong variability in defect energies, especially on the As-site, explicit consideration of statistical variability due to compositional randomness will be imperative for meaningful and quantitative comparisons to experiment.

Density functional theory↗
NASA NTRS1979

Echelle observations of C III lambda 1909 and Si III lambda 1892

Profiles of C III 1909 and Si III 1892 obtained on and near the limb during the 1976 flight of the University of Hawaii echelle rocket spectrograph were reduced and analyzed to determine electron densities and mass motions. The electron pressure derived agrees well with that determined by Cook and Nicolas (1979) from ATM data. Nonthermal velocities in the region of formation of Si III 1892 on the disk were found to be 10-12 km/s, somewhat lower than the values obtained by Doschek et al. (1976), also from ATM spectra. However, velocities derived at and above the limb were in closer agreement, about 17 km/s.

Allen, M. S.↗
NASA NTRS1991

Stratospheric aerosol and gas experiment III (SAGE III) aerosol and trace gas measurements for Earth Observing System (EOS)

The SAGE III instrument, the latest in a series of satellite-based instruments employing the self-calibrating solar occultation technique to monitor aerosols and trace gases in the atmosphere, and potential contributions to monitoring global change and other EOS objectives are described. Uses of these data are illustrated with SAGE I and II long-term ozone, aerosol, and water vapor data. The SAGE III instrument will improve the SAM II and SAGE data products with greater overall accuracy, and will provide the ability to extend these measurements over a greater height range. SAGE III will provide long-term self-calibrating global data sets from the midtroposphere to mesosphere, which will contribute greatly to the quantification and understanding of global change.

Mccormick, M. P.↗
NASA NTRS2003

Retrieval of Ozone Column Content from Airborne Sun Photometer Measurements During SOLVE II: Comparison with SAGE III, POAM III,THOMAS and GOME Measurements

During the Second SAGE 111 Ozone Loss and Validation Experiment (SOLVE II), the 14- channel NASA Ames Airborne Trackmg Sunphotometer (AATS-14) was mounted on the NASA DC-8 and successfully measured spectra of total and aerosol optical depth (TOD and AOD) during the sunlit portions of eight science flights. Values of ozone column content above the aircraft have been derived from the AATS-14 data by using a linear least squares method. For each AATS-14 measured TOD spectrum, this method iteratively finds the ozone column content that yields the best match between measured and calculated TOD. The calculations assume the known Chappuis ozone band shape and a three-parameter AOD shape (quadratic in log-log space). Seven of the AATS-14 channels (each employing an interference filter with a nominal full-width at half maximum bandpass of -5 nm) are within the Chappuis band, with center wavelengths between 452.9 nm and 864.5 nm. One channel (604.4 nm) is near the peak, and three channels (499.4, 519.4 and 675.1 nm) have ozone absorption within 30-40% of that at the peak. For the typical DC-8 SOLVE II cruising altitudes of approx. 8-12 km and the background stratospheric aerosol conditions that prevailed during SOLVE 11, absorption of incoming solar radiation by ozone comprised a significant fraction of the aerosol-plus-ozone optical depth measured in the four AATS-14 channels centered between 499.4 and 675.1 nm. Typical AODs above the DC-8 ranged from 0.003-0.008 in these channels. For comparison, an ozone overburden of 0.3 atm-cm (300 DU) translates to ozone optical depths of 0.009,0.014, 0.041, and 0.012, respectively, at these same wavelengths. In this paper, we compare AATS-14 values of ozone column content with temporally and spatially near-coincident values derived from measurements acquired by the Stratospheric Aerosol and Gas Experiment III (SAGE III) and the Polar Ozone and Aerosol Measurement 111 (POAM III) satellite sensors. We also compare AATS-14 ozone retrievals during selected DC-8 latitudinal and longitudinal transects with total column ozone data acquired by the Total Ozone Mapping Spectrometer (TOMS) and the Global Ozone Monitoring Experiment (GOME) satellite sensors. To enable this comparison, the amount of ozone in the column below the aircraft is estimated by combining SAGE and/or POAM data with high resolution, fast response in-situ ozone measurements acquired during the DC-8 ascent at the start of each science flight.

Livingston, J.↗
DOE OSTI2025

H-cluster Intermediates and Catalytic Properties of Clostridium pasteurianum [FeFe]-Hydrogenase III

[FeFe]-Hydrogenases are structurally diverse enzymes that catalyze reversible H2 activation at a catalytic cofactor or H-cluster. The H-cluster is a [4Fe-4S] cubane linked by a cysteine thiolate to a diiron subsite containing unique CO, CN-, and dithiomethylamine ligands. The established H-cluster resting state of [4Fe-4S]2+-[FeII-FeI], or Hox, functions in H2 binding and oxidation, or by proton-coupled reduction initiates H2 evolution. In contrast, in Clostridium pasteurianum [FeFe]-hydrogenase III (CpIII) the resting state of the H-cluster is fully oxidized, [4Fe-4S]2+-[FeII-FeII], or Hox+1. To begin to understand if Hox+1 has a role in the mechanism of CpIII, we determined the spectroscopic and redox properties of CpIII H-cluster states under catalytic conditions. CpIII poised in Hox+1 and either equilibrated under 1 atm of H2 or reduced with sodium dithionite, resulted in a mixture of reduced states including Hox (Em8 = -407 mV), Htrans-like [4Fe-4S]+-[FeII-FeII] (Em8 = -418 mV), Hred [4Fe-4S]+-[FeII-FeI], and HredH+ [4Fe-4S]2+-[FeI-FeI] (Em8 = -455-480 mV). Under H2 the population of the Htrans-like state was >20-fold higher than Hox, implicating a role in CpIII catalysis. Unlike other enzymes, there was no spectral evidence of fully reduced states, such as HsredH+ ([4Fe-4S]+-[FeI-FeI]) or Hhyd ([4Fe-4S]+-[FeII-FeII]-H-). Thus, while the H-cluster states of CpIII encompass most of the catalytic intermediates, it is either unable to form HsredH+ and Hhyd, or these states are highly destabilized in CpIII. Thus, these results demonstrate that catalytic intermediates of reduced CpIII differ from the typical intermediates of other catalytic [FeFe]-hydrogenases and may explain the catalytic preference for H2 production.

08 HYDROGEN↗
NASA NTRS1987

The (C III lambda 1909/Si III lambda 1892) ratio as a diagnostic for planetary nebulae and symbiotic stars

Suitable IUE archival material on planetary nebulae has been examined to determine the log R /F(lambda 1909 C III)/F(lambda 1892 Si III)/ as a discriminant for distinguishing planetary nebulae from symbiotic stars and related objects. The mean value of log R for 73 galactic planetaries is 1.4, while that of extragalactic planetaries appears to be slightly lower, and that for symbiotics is 0.3. The lower value of log R for symbiotics is easily understood as a consequence of their higher densities. A plot of log R versus N-epsilon indicates that 80 percent of the planetaries fall into the range of log R between 1.2 and 1.8, but some of the 'peculiar' and bipolar nebulae fall below log R = 1.2. The corresponding N(C++)/N(Si++) ionic ratio varies over a large range.

Feibelman, Walter A.↗