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At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
NASA NTRS2010

Meridional Distribution of CH3C2H and C4H2 in Saturn's Stratosphere from CIRS/Cassini Limb and Nadir Observations

Limb and nadir spectra acquired by Cassini/CIRS (Composite InfraRed Spectrometer) are analyzed in order to derive, for the first time, the meridional variations of diacetylene (C4H2) and methylacetylene (CH3C2H) mixing ratios in Saturn's stratosphere, from 5 hPa up to 0.05 hPa and 80 deg S to 45 deg N. We find that the C4H2 and CH3C2H meridional distributions mimic that of acetylene (C2H2), exhibiting small-scale variations that are not present in photochemical model predictions. The most striking feature of the meridional distribution of both molecules is an asymmetry between mid-southern and mid-northern latitudes. The mid-southern latitudes are found depleted in hydrocarbons relative to their northern counterparts. In contrast, photochemical models predict similar abundances at north and south mid-latitudes. We favor a dynamical explanation for this asymmetry, with upwelling in the south and downwelling in the north, the latter coinciding with the region undergoing ring shadowing. The depletion in hydrocarbons at mid-southern latitudes could also result from chemical reactions with oxygen-bearing molecules. Poleward of 60 deg S, at 0.1 and 0.05 hPa, we find that the CH3C2H and C4H2 abundances increase dramatically. This behavior is in sharp contradiction with photochemical model predictions, which exhibit a strong decrease towards the south pole. Several processes could explain our observations, such as subsidence, a large vertical eddy diffusion coefficient at high altitudes, auroral chemistry that enhances CH3C2H and C4H2 production, or shielding from photolysis by aerosols or molecules produced from auroral chemistry. However, problems remain with all these hypotheses, including the lack of similar behavior at lower altitudes. Our derived mean mixing ratios at 0.5 hPa of (2.4 +/- 0.3) 10(exp -10) for C4H2 and of (1.1 +/- 0.3) 10(exp -9) for CH3C2H are compatible with the analysis of global-average ISO observations performed by Moses et al. Finally, we provide values for the ratios [CH3C2H]/[C2H2] and [C4H2]/[C2H2] that can constrain the coupled chemistry of these hydrocarbons.

Guerlet, Sandrine↗
DOE OSTI2022

Ultrafast Suppression of the Ferroelectric Instability in KTaO 3

We use an x-ray free-electron laser to study the lattice dynamics following photoexcitation with ultrafast near-UV light (wavelength 266 nm, 50 fs pulse duration) of the incipient ferroelectric potassium tantalate, KT a O 3 . By probing the lattice dynamics corresponding to multiple Brillouin zones through the x-ray diffuse scattering with pulses from the Linac Coherent Light Source (LCLS) (wavelength 1.3 Å and < 10 fs pulse duration), we observe changes in the diffuse intensity associated with a hardening of the transverse acoustic phonon branches along Γ to X and Γ to M. Using force constants from density functional theory, we fit the quasiequilibrium intensity and obtain the instantaneous lattice temperature and density of photoexcited charge carriers. Additionally, the density functional theory calculations demonstrate that photoexcitation transfers charge from oxygen 2p derived π-bonding orbitals to Ta 5d derived antibonding orbitals, further suppressing the ferroelectric instability and increasing the stability of the cubic, paraelectric structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1974

The drift field model applied to the lithium-containing silicon solar cell

The drift field model used by Wolf (1963) to calculate the short-circuit current was extended to permit calculations of the open-circuit voltage and the maximum power under conditions of illumination of either tungsten (2800 C) source or air mass zero sunlight. Voltages were calculated using an expression for the drift field diode saturation current. The model, applied to the oxygen-rich (C-13 group) lithium solar cells, was used to calculate the pre- and post-electron bombardment trends of the open-circuit voltage, maximum power, and short-circuit current for lithium gradients in the range from 10 to the 18th power to 10 to the 19th power Li/cm to the 4th power. Diffusion length degradation and carrier removal effects were sufficient to predict the cell performance up to 3 x 10 to the 14th electrons per sq cm. Beyond this fluence it was necessary to include drift field removal effects.

Godlewski, M. P.↗
NASA NTRS1993

The abundances of hydrogen, helium, oxygen, and iron accelerated in large solar particle events

Energy spectra measured in 10 large flares with the University of Maryland/Max-Planck-Institut sensors on ISEE I and Goddard Space Flight Center sensors on IMP 8 allowed us to determine the average H, He, O, and Fe abundances as functions of energy in the range of about 0.3-80 MeV/nucleon. Model fits to the spectra of individual events using the predictions of a steady state stochastic acceleration model with rigidity-dependent diffusion provided a means of interpolating small portions of the energy spectra not measured with the instrumentation. Particles with larger mass-to-charge ratios were relatively less abundant at higher energies in the flare-averaged composition. The Fe/O enhancement at low SEP energies was less than the Fe/O ratios observed in He-3-rich flares. Unlike the SEP composition averaged above 5 MeV/nucleon, the average SEP abundances above 0.3 MeV/nucleon were similar to the average solar wind.

Mazur, J. E.↗
DOE OSTI2020

Favorable Redox Thermodynamics of SrTi 0.5 Mn 0.5 O 3–δ in Solar Thermochemical Water Splitting

Two-step, solar thermochemical splitting of water using nonstoichiometric redox-active metal oxides has emerged as an intriguing approach for large-scale hydrogen production. Perovskites have been proposed as alternatives to state-of-the-art fluorite CeO 2–δ because of their potential for lowering reduction temperature while maintaining high fuel productivity. Guided by computational insights, we explore the thermodynamic properties and water splitting efficacy of the cubic perovskite SrTi 0.5 Mn 0.5 O 3–δ (STM55). Thermogravimetric analysis is performed under controlled oxygen partial pressures (pO 2 ) and temperatures up to 1500 °C, from which both the enthalpy and entropy of reduction as a function of oxygen nonstoichiometry are determined. STM55 provides an attractive combination of moderate enthalpy, 200–250 kJ (mol-O) –1 , and high entropy, with unusual δ dependence. Using a water splitting cycle in which the material is thermally reduced at 1350 °C (pO 2 , ~10 –5 atm) and subsequently exposed to steam at 1100 °C (steam partial pressure of pH 2 O = 0.4 atm), we demonstrate a hydrogen yield of 7.4 mL g –1 . Through both half-cycles, the material remains largely in quasi-equilibrium with the gas phase, as reflected in the agreement of the measured data with predicted profiles based on the thermodynamic data. This behavior indicates rapid surface and bulk diffusion kinetics. Cyclic operation showed the material to be free of degradation and always resulted in a 2:1 yield of H 2 /O 2 . Altogether, STM55 provides outstanding performance characteristics for thermochemical hydrogen production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Multicycle flash sintering of cubic Y 2 O 3 -stabilized ZrO 2 : An in situ energy dispersive synchrotron x-ray diffraction study with high temporal resolution

The current induced unit cell volume changes, (111) Bragg peak full width at half maximum (FWHM) and its integrated intensity in 8 % Y 2 O 3 stabilized ZrO 2 (8 %YSZ) solid state electrolyte was monitored during a triple-flash sintering experiment by in situ energy dispersive x-ray diffraction using a polychromatic synchrotron probe (max, photon energy 200 keV) with 2 second temporal resolution. The first spontaneous singularity in the unit cell volume (+0.54 %) was observed at 899 °C under 15 V/mm applied field intensity, which was associated with 13 mA/mm 2 current draw and an increase in density to 97 %. Following anelastic relaxation of the unit cell volume under open circuit conditions, the same applied field was applied twice in a row which resulted in additional induced singularities at 925 °C (+0.48 %) and 944 °C (+0.42 %). A floating baseline, which was above the thermal expansion baseline, was observed from 833 to 969 °C and was attributed to Joule heating. In conclusion, the singularity at 899 °C is associated with a sharp change in (111) FWHM and a 34 % decrease in integrated peak area that was attributed to changes in the distribution of oxygen vacancies and the changes in their concentration as induced by the applied field in the spontaneous transient stage of flash sintering.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Role of carbon and hydrogen in limiting n -type doping of monoclinic ( Al x Ga 1 – x ) 2 O 3

In this study, we use hybrid density functional calculations to assess n -type doping in monoclinic ( Al x Ga 1 – x ) 2 O 3 alloys. We focus on silicon, the most promising donor dopant, and study the structural properties, formation energies, and charge-state transition levels of its various configurations. We also explore the impact of carbon and hydrogen, which are common impurities in metal-organic chemical vapor deposition (MOCVD). In Ga 2 O 3 , Si Ga is an effective shallow donor, but in Al 2 O 3 Si Al acts as a DX center with a ( + / – ) transition level in the band gap. Interstitial hydrogen acts as a shallow donor in Ga 2 O 3 but behaves as a compensating acceptor in n -type Al 2 O 3 . Interpolation indicates that Si is an effective donor in ( Al x Ga 1 – x ) 2 O 3 up to 70% Al, but it can be compensated by hydrogen already at 1% Al. We also assess the diffusivity of hydrogen and study complex formation. Si cation – H complexes have relatively low binding energies. Substitutional carbon on a cation site acts as a shallow donor in Ga 2 O 3 , but can be stable in a negative charge state in ( Al x Ga 1 – x ) 2 O 3 when x > 5 % . Substitutional carbon on an oxygen site ( C O ) always acts as an acceptor in n -type ( Al x Ga 1 – x ) 2 O 3 , but will incorporate only under relatively oxygen-poor conditions. C O – H complexes can actually incorporate more easily, explaining observations of carbon-related compensation in Ga 2 O 3 grown by MOCVD. We also investigate C cation – H complexes, finding they have high binding energies and act as compensating acceptors when x > 56 % ; otherwise the hydrogen just passivates the unintentional carbon donors. C-H complex formation explains why MOCVD-grown Ga 2 O 3 can exhibit record-low free-carrier concentrations, in spite of the unavoidable incorporation of carbon. Our study highlights that, while Si is in principle a suitable shallow donor in ( Al x Ga 1 – x ) 2 O 3 alloys up to high Al compositions, control of unintentional impurities is essential to avoid compensation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mitigation of Molten Salt Corrosion

The desire to increase the peak operational temperature of Concentrated Solar Power (CSP) plants to lower the levelized cost of CSP-derived electricity, has led to consideration of an earth-abundant, low-cost, thermally-stable, molten MgCl 2 -KCl-NaCl (40-40-20 mole%) salt for high-temperature thermal energy storage and heat transfer. The reliable, long-term containment of such a molten salt is challenging, however, due to the corrosion of cost-effective, high-temperature structural metal alloys in this salt (particularly if this salt is contaminated with oxygen-bearing species). This project has been focused on: i) development of equipment for evaluating corrosion kinetics in molten chlorides under well-controlled thermal, fluid dynamic, and atmospheric conditions at CSP-relevant temperatures, ii) use of such equipment to evaluate the influence of forced convection on corrosion kinetics (to determine the role of liquid phase diffusion on such corrosion), and iii) identifying a corrosion-mitigation strategy that can be industrially applied to achieve a projected annual corrosion ≤30 μm at CSP-relevant temperatures. The overall goals of this project have been: i) to understand the rate-limiting step(s) and associated kinetic laws governing corrosion in molten chlorides at 750°C, ii) to determine key operational parameters affecting the corrosion kinetics in molten salts, and iii) to demonstrate the tailoring of such parameters to appreciably reduce such corrosion.

14 SOLAR ENERGY↗
DOE OSTI2021

Chemical Complexity of Phosphorous-bearing Species in Various Regions of the Interstellar Medium

Phosphorus-related species are not known to be as omnipresent in space as hydrogen, carbon, nitrogen, oxygen, and sulfur-bearing species. Astronomers spotted very few P-bearing molecules in the interstellar medium and circumstellar envelopes. Limited discovery of the P-bearing species imposes severe constraints in modeling the P-chemistry. In this paper, we carry out extensive chemical models to follow the fate of P-bearing species in diffuse clouds, photon-dominated or photodissociation regions (PDRs), and hot cores/corinos. We notice a curious correlation between the abundances of PO and PN and atomic nitrogen. Since N atoms are more abundant in diffuse clouds and PDRs than in the hot core/corino region, PO/PN reflects <1 in diffuse clouds, ≪1 in PDRs, and >1 in the late warm-up evolutionary stage of the hot core/corino regions. During the end of the post-warm-up stage, we obtain PO/PN > 1 for hot core and <1 for its low-mass analog. We employ a radiative transfer model to investigate the transitions of some of the P-bearing species in diffuse cloud and hot core regions and estimate the line profiles. Our study estimates the required integration time to observe these transitions with ground-based and space-based telescopes. We also carry out quantum chemical computation of the infrared features of PH{sub 3}, along with various impurities. We notice that SO{sub 2} overlaps with the PH{sub 3} bending-scissoring modes around ∼1000–1100 cm{sup −1}. We also find that the presence of CO{sub 2} can strongly influence the intensity of the stretching modes around ∼2400 cm{sup −1} of PH{sub 3}.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Multimodel simulation of vertical gas transfer in a temperate lake

In recent decades, several lake models of varying complexity have been developed and incorporated in numerical weather prediction systems and climate models. To foster enhanced forecasting ability and verification, improvement of these lake models remains essential. This especially applies to the limited simulation capabilities of biogeochemical processes in lakes and greenhouse gas exchanges with the atmosphere. Here we present multi-model simulations of physical variables and dissolved gas dynamics in a temperate lake (Harp Lake, Canada). The five models (ALBM, FLake, LAKE, LAKEoneD, MTCR-1) considered within this most recent round of the Lake Model Intercomparison Project (LakeMIP) all captured the seasonal temperature variability well. In contrast, none of the models is able to reproduce the exact dates of ice-cover and ice-off, leading to considerable errors in the simulation of eddy diffusivity around those dates.We then conducted an additional modeling experiment with a diffusing passive tracer to isolate the effect of the eddy diffusivity on gas concentration. Remarkably, sophisticated k -" models do not demonstrate a significant difference in the vertical diffusion of a passive tracer compared to models with much simpler turbulence closures. All models simulate less intensive spring overturn compared to autumn. Reduced mixing in the models consequently leads to the accumulation of the passive tracer distribution in the water column. The lake models with a comprehensive biogeochemical module, such as ALBM and LAKE, predict dissolved oxygen dynamics adequate to the observed data. However, for the surface carbon dioxide concentration the correlation between modeled (ALBM, LAKE) and observed data is weak (~0.3). Overall our results indicate the need to improve the representation of physical and biogeochemical processes in lake models, thereby contributing to enhanced weather prediction and climate projection capabilities.

Guseva, Sofya↗
NASA NTRS1986

Fatigue of 1018 steel in hydrogen

Tests are performed at different hydrogen pressures and mechanical load parameter values (applied load, stress concentration factor, applied load frequency) to study enhanced fatigue crack growth in SAE 1018 steel. Oxygen was introduced as a hydrogen-oxygen gas mixture environment in order to compare the role of oxygen in crack inhibition with that previously reported for both static and cyclic loading of higher strength steels. In a number of experiments, a thin film of palladium was applied to the specimen surface to facilitate the study of steel-hydrogen interaction in the absence of any surface impedance to hydrogen entry. The kinetics of the diffusing atoms are found to be influenced by the stress field around the notch tip and the applied frequency. An increment in environmental effect occurred when applied load or stress concentration factor was increased.

Lo, S. H.↗
NASA NTRS1992

Collision integrals for the interaction of the ions of nitrogen and oxygen in a plasma at high temperatures and pressures

The corrections to the transport cross-sections and collision integrals for Coulomb interactions arising from the application of realistic interaction energies of the ions of nitrogen and oxygen are investigated. Accurate potential-energy curves from an ab initio electronic-structure calculation and a semiclassical description of the scattering are used to determine the difference between the cross-sections for the real interaction forces and a Coulomb force for large values of the Debye shielding parameter. Graphs of the correction to the diffusion and viscosity-collision integrals are presented for temperatures from about 10,000 K to 150,000 K. This correction can be combined with tabulations of the collision integrals for shielded Coulomb potentials to determine the contribution of N(+)-N(+), N(+)-O(+), and O(+)-O(+) interactions to the transport properties of high-temperature air. Analytical forms are fitted to the calculated results to assist this application.

Stallcop, James R.↗
NASA NTRS1994

The effect of Low Earth Orbit exposure on some experimental fluorine and silicon-containing polymers

Several experimental fluorine and silicon-containing polymers in film form were exposed to low Earth orbit (LEO) on a Space Shuttle flight experiment (STS-46, Evaluation of Oxygen Interaction with Materials, EOIM-3). The environmental parameters of primary concern were atomic oxygen (AO) and ultraviolet (UV) radiation. The materials were exposed to 2.3 plus or minus 0.1 x 10(exp 20) oxygen atoms/sq cm and 30.6 UV sun hours during the flight. In some cases, the samples were exposed at ambient, 120 C and 200 C. The effects of exposure on these materials were assessed utilizing a variety of characterization techniques including optical, scanning electron (SEM) and scanning tunneling (STM) microscopy, UV-visible (UV-VIS) transmission, diffuse reflectance infrared (DR-FTIR), x-ray photoelectron (XPS) spectroscopy, and in a few cases, gel permeation chromatography (GPC). In addition, weight losses of the films, presumably due to AO erosion, were measured. The fluorine-containing polymers exhibited significant AO erosion and exposed films were diffuse or 'frosted' in appearance and consequently displayed dramatic reductions in optical transmission. The silicon-containing films exhibited minimum AO erosion and the optical transmission of exposed films was essentially unchanged. The silicon near the exposed surface in the films was converted to silicate/silicon oxide upon AO exposure which subsequently provided protection for the underlying material. The silicon-containing epoxies are potentially useful as AO resistant coatings and matrix resins as they are readily processed into carbon fiber reinforced composites and cured via electron radiation.

Connell, John W.↗
DOE OSTI2022

Exceptional Cycling Performance Enabled by Local Structural Rearrangements in Disordered Rocksalt Cathodes

The capacity of lithium transition-metal (TM) oxide cathodes is directly linked to the magnitude and accessibility of the redox reservoir associated with TM cations and/or oxygen anions, which traditionally decreases with cycling as a result of chemical, structural, or mechanical fatigue. Here, it is shown that a capacity increase over 125% can be achieved upon cycling of high-energy Mn- and F-rich cation-disordered rocksalt oxyfluoride cathodes. This study reveals that in Li 1.2 Mn 0.7 Nb 0.1 O 1.8 F 0.2 , repeated Li extraction/reinsertion utilizing Mn 3+ /Mn 4+ redox along with some degree of O-redox participation leads to local structural rearrangements and formation of domains with off-stoichiometry spinel-like features. The effective integration of these local “structure-domains” within the cubic disordered rocksalt framework promotes better Li diffusion and improves material utilization, consequently increased capacity upon cycling. Finally, this study provides important new insights into materials design strategies to further exploit the rich compositional and structural space of Mn chemistry for developing sustainable, high-energy cathode materials.

25 ENERGY STORAGE↗
NASA NTRS1980

Investigation of titanium-nitride layers for solar-cell contacts

Reactively sputtered titanium-nitride layers have been incorporated as diffusion barriers in a titanium-silver metallization scheme on silicon. Backscattering analysis (2-MeV He/+/, RBS) indicates that the integrity of the system is basically preserved during annealing at 600 C for 10 min. Electrical properties were determined for titanium-nitride layers prepared under different deposition conditions. Resistivity and Hall mobility appear to depend on the oxygen contamination of the deposited material. For the lowest oxygen concentration (less than 5 at %) a resistivity of 170 microohms/cm has been found.

Von Seefeld, H.↗
NASA NTRS1989

Comparison between observed and calculated distributions of trace species in the middle atmosphere

The purpose is to identify major discrepancies between empirical models and theoretical models and to stress the need for additional observations in the atmosphere and for further laboratory work, since these differences suggest either problems associated with observation techniques or errors in chemical kinetics data (or the existence of unknown processes which appear to play an important role). The model used for this investigation extends from the earth's surface to the lower thermosphere. It includes the important chemical and photochemical processes related to the oxygen, hydrogen, carbon, nitrogen and chlorine families. The chemical code is coupled with a radiative scheme which provides the heating rate due to absorption of solar radiation by ozone and the cooling rate due to the emission and absorption of terrestrial radiation by CO2, H2O and O3. The vertical transport of the species is expressed by an eddy diffusion parameterization.

Brasseur, G.↗
NASA NTRS1991

Theoretical study of the hyperfine parameters of OH

In the present study of the hyperfine parameters of O-17H as a function of the one- and n-particle spaces, all of the parameters except oxygen's spin density, b sub F(O), are sufficiently easily tractable to allow concentration on the computational requirements for accurate determination of b sub F(O). Full configuration-interaction (FCI) calculations in six Gaussian basis sets yield unambiguous results for (1) the effect of uncontracting the O s and p basis sets; (2) that of adding diffuse s and p functions; and (3) that of adding polarization functions to O. The size-extensive modified coupled-pair functional method yields b sub F values which are in fair agreement with FCI results.

Chong, Delano P.↗
NASA NTRS1992

Premixed shock-induced combustion studies in the hypulse facility

Engine performance calculations strongly suggest that the oblique detonation-wave engine can outperform the diffusive-burning scramjet engine in the high hypervelocity flight regime; i.e., at flight Mach numbers exceeding about 14. Research is described that examines and characterizes the behavior of oblique detonation waves (ODW). The effort is both computational and experimental, the latter utilizing the NASA Hypulse expansion tube. The experimental work is hampered by preignition of the hydrogen-oxygen-helium mixtures in either the intermediate or acceleration sections of the facility. The experiments are described and possible causes of this preignition are discussed. Initial results obtained from a parallel computation effort indicate that temporally steady ODW are achievable in the Hypulse facility.

Chinitz, W.↗