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At least 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
NASA NTRS2019

Comparison of high-resolution airborne soil moisture retrievals to SMAP soil moisture during the SMAP validation experiment 2016 (SMAPVEX16)

The NASA's Soil Moisture Active Passive (SMAP) mission conducted a field experiment with its partners over two 40-km agricultural domains in Iowa and Manitoba in the summer of 2016 to address concerns observed in SMAP soil moisture (SM) retrievals over agricultural areas. The experiment featured airborne Passive Active L-band System (PALS) flights over each domain with intensive ground measurements and dense networks of SM monitoring stations. With two intensive observation periods separated in time (May 28–June 20 and July 14–August 16), the flights captured both early-season/low vegetation and later-season/high-vegetation conditions. The comparison of the PALS brightness temperature (TB) measurements to the SMAP TB observed over the sites resulted in root mean square difference (RMSD) of 2.8 K and 4.0 K for vertical and horizontal polarizations, respectively. The subsequent SM analysis rescaled the PALS TB with the SMAP TB to allow equitable comparisons between the SM retrievals from the two instruments. The PALS SM retrieval algorithm used the SM sampled by the ground teams during the overpass days for tuning, and was parameterized by a high-resolution vegetation water content product calibrated using vegetation samples collected during the experiment. The tuning process was not able to find a satisfactory result with a temporally constant set of parameters in the single channel algorithm for the two intensive observation periods of the experiment. This result indicated that the rapid change in the vegetation structure during the growth stages and likely variation in the surface roughness conditions were not compatible with rigid parameterization over the entire period. However, using seasonally variable parameters we found that it was possible to retrieve soil moisture with satisfactory accuracy. Comparative analysis with the SMAP SM product included aggregation of the PALS SM to the SMAP pixel-scale. The RMSD between the PALS SM and the aggregated manual field samples was <0.04 m3/m3 with Pearson correlation >0.85 for both sites. The comparison between different in situ sources indicated that the soil moisture network measurements were not the source of the large biases observed for SMAP over the sites reported in earlier studies. Therefore, the results suggested the rapidly growing vegetation and the early-season surface condition changes not captured by the SMAP algorithm caused the SMAP retrieval errors. In addition, the significant deviations of the vegetation water content used by the SMAP product from the calibrated vegetation water content obtained during the experiment compounds the problem.

Andreas Colliander↗
NASA NTRS2022

The TRAPPIST-1 Habitable Atmosphere Intercomparison (THAI). I. Dry Cases—The Fellowship of the GCMs

With the commissioning of powerful, new-generation telescopes such as the James Webb Space Telescope (JWST) and the ground-based Extremely Large Telescopes, the first characterization of a high molecular weight atmosphere around a temperate rocky exoplanet is imminent. Atmospheric simulations and synthetic observables of target exoplanets are essential to prepare and interpret these observations. Here we report the results of the first part of the TRAPPIST-1 Habitable Atmosphere Intercomparison (THAI) project, which compares 3D numerical simulations performed with four state-of-the-art global climate models (ExoCAM, LMD-Generic, ROCKE-3D, Unified Model) for the potentially habitable target TRAPPIST-1e. In this first part, we present the results of dry atmospheric simulations. These simulations serve as a benchmark to test how radiative transfer, subgrid-scale mixing (dry turbulence and convection), and large-scale dynamics impact the climate of TRAPPIST-1e and consequently the transit spectroscopy signature as seen by JWST. To first order, the four models give results in good agreement. The intermodel spread in the global mean surface temperature amounts to 7 K (6 K) for the N2-dominated (CO2-dominated) atmosphere. The radiative fluxes are also remarkably similar (intermodel variations less than 5%), from the surface (1 bar) up to atmospheric pressures ∼5 mbar. Moderate differences between the models appear in the atmospheric circulation pattern (winds) and the (stratospheric) thermal structure. These differences arise between the models from (1) large-scale dynamics, because TRAPPIST-1e lies at the tipping point between two different circulation regimes (fast and Rhines rotators) in which the models can be alternatively trapped, and (2) parameterizations used in the upper atmosphere such as numerical damping.

Martin Turbet↗
NASA NTRS1987

CAL 83 - A puzzling X-ray source in the Large Magellanic Cloud

Spectroscopic observations of the X-ray point source no. 83 in the Columbia Astrophysics Laboratory Einstein survey of the Large Magellanic Cloud have been accumulated over 4 yr. The optical spectrum shows no stellar absorption features, but only emission lines typical of an accretion disk. Radial velocity measurements reveal a small (K = 30 km/s) velocity variation modulated at 0.93 d, which appears to be the orbital period. No strong constraints can be put on the mass of the collapsed object, but its companion must be a low-mass, evolved star. Evidence for a precessing disk with a possible period of 69 days is presented. Exosat X-ray observations reveal no short-term (less than 6 hr) periodicities, although erratic, random variations were observed. The X-ray spectrum is very soft, reminiscent of some of the candidate black-hole sources. IUE ultraviolet spectra show only weak emission lines of N V and He II. The UV flux is variable with a mean effective temperature of about 19,000 K. Optical B, V photometry during November 1985 showed random variations of about 0.2 mag with a mean V = 17.3 mag.

Crampton, David↗
NASA NTRS1994

Spectroscopy of the young cluster Blanco 1

We present spectroscopic observations of some 115 stars of the cluster Blanco 1, extending from the Ca II(H,K) region to the Ca II(I-R) triplet, supporting an age similar to that of the young cluster alpha Persei. The H-alpha absorption equivalent with vs (B - V) diagram forms a well-defined locus, with decreasing absorption equivalent width for decreasing effective temperature, akin to solar neighborhood dwarfs. A large spread in the Ca II surface flux, as a function of (B - V), also indicates the presence of a high degree of surface inhomogeneity, synonymous with high magnetic activity in young stars. A drop-off in the Ca II flux at (B - V) = 1.0 is also similar to the solar neighborhood stars, and shows that the primary chromospheric cooling changes from the Ca II and Mg II lines to the Balmer lines. The mean chromospheric temperature for stars at 4800 K lies between 8000 K and 10,000 K, based on theoretical models, which is somewhat higher than the older solar neighborhood dwarfs. The high mean Ca II surface flux of the sample is also consistent with that of other young clusters. We were able to measure the equivalent width of the Li(6708) line, whose strength as a function of (B - V) indicates an age similar to the young cluster alpha Persei. The lithium abundance decreases with decreasing effective temperature, consistent with the premise of lithium depletion in stars with larger convection zones. Using published photometry and a recent Zero Age Main Sequence (ZAMS) fitting method, we also re-define the distance to the cluster to be 246 pc.

Panagi, P. M.↗
NASA NTRS1975

Hardness behavior of binary and ternary niobium alloys at 77 and 300 K

An investigation was conducted to determine the effects of alloy additions of zirconium, hafnium, molybdenum, tungsten, rhenium, ruthenium, osmium, rhodium, and iridium on the hardness of niobium. Both binary and ternary alloys were investigated by means of hardness tests at 77 and 300 K. Results showed that atomic size misfit plays a dominant role in controlling the hardness of binary niobium alloys. Alloy softening, which occurred at dilute solute additions, is most likely due to an extrinsic mechanism involving interaction between solute elements and interstitial impurities.

Stephens, J. R.↗
DOE OSTI2025

Direct measurement of covalent three-center, two-electron M–H–B bonding in Zr and Hf borohydrides using B K-edge XAS

Metal borohydride complexes have long been the subject of intense fundamental interest because of their unconventional metal–ligand bonding that occurs via three-center, two-electron M–H–B bonds. This type of bonding implies significant delocalization of electron density over all three atoms, but the degree of orbital mixing between the metal and boron has been difficult to assess by direct experimental means. Herein, we demonstrate how ligand K-edge X-ray absorption spectroscopy (XAS) conducted at the B K-edge yields evidence of significant covalent M–H–B bonding with Zr and Hf. To accommodate the B K-edge XAS studies, which were conducted under ultra-high vacuum (<10 −8 torr), we prepared a series of new [Zr(RBH 3 ) 4 ] and [Hf(RBH 3 ) 4 ] complexes with substituents that attenuate volatility (R = benzyl, phenyl, mesityl, 2,4,6-triisopropylphenyl, and anthryl). 1 H and 11 B NMR spectroscopy, IR spectroscopy, and single-crystal X-ray diffraction (XRD) studies revealed metal and ligand dependent differences in the BH 3 chemical shifts that correlate to changes in M−B distances and select B–H vibrational stretching modes. The B K-edge XAS spectra of the Zr and Hf complexes yielded a pre-edge feature that was assigned as B 1s → M–H–B π* based on comparison to time-dependent density functional theory (TDDFT) calculations. The pre-edge transitions appear due to covalent mixing between boron and the metal, thereby demonstrating how B K-edge XAS can provide direct evidence of covalent three-center, two electron M–H–B bonding in borohydride complexes using boron as a spectroscopic reporter.

Hansen, Hannah M. [University of Iowa, Iowa City, ↗
DOE OSTI2022

Pressure-induced changes of valence fluctuation in β - YbAlB 4 probed by x-ray absorption spectroscopy

Here we report detailed valence fluctuation phenomena in the unique quantum-critical compound β-YbAlB 4 under pressures and at low temperatures. We directly observed the drastic change in the pressure dependence of the mean Yb valence at about 3 GPa with no pressure-induced structural transition. Below 3 GPa, the anomaly in the temperature dependences of the mean Yb valence was observed at about 55 K under ambient pressure, corresponding to a previously observed reduced Kondo coherence temperature, and this temperature rapidly decreases to 22 K at 2.2 GPa, in contrast to the monotonous decrease of the high Kondo temperature (~250K at ambient pressure). The present results reveal that this reduced Kondo coherence temperature is responsible for the unconventional quantum critical behaviors in β-YbAlB 4 . Above 3 GPa, it was found that the temperature dependence of the mean Yb valence exhibits a discontinuous change at low temperature (10.5 and 9 K under 4.8 and 5.5 GPa, respectively).

36 MATERIALS SCIENCE↗
DOE OSTI2023

ZeoNet: 3D convolutional neural networks for predicting adsorption in nanoporous zeolites

Zeolites are one of the most widely used materials in the chemical industry due to their nanometer-sized pores that can adsorb and react upon molecules selectively. With hundreds of known framework topologies and hundreds of thousands of computationally predicted structures, the ability to rapidly predict zeolite performance allows researchers to prioritize their efforts on the most promising structures for a given application. Although the accuracy of forcefield-based atomistic simulations has advanced significantly in the past two decades, these simulations can be computationally expensive, especially for long-chain, complex molecules. Here, we present ZeoNet, a representation learning framework using convolutional neural networks (ConvNets) and 3D volumetric representations for predicting adsorption in zeolites. ZeoNet was trained on the task of predicting Henry's constants for adsorption, k H , of n-octadecane in more than 330 000 known and predicted zeolite materials. Employing a 3D grid based on the distances to solvent-accessible surfaces, a volumetric representation that can be generated efficiently, the best-performing ZeoNet achieved a correlation coefficient r 2 = 0.977 and a mean-squared error MSE = 3.8 in ln k H , which corresponds to an error of 9.3 kJ mol -1 in adsorption free energy. In comparison, a model based on hand-designed geometric features has values of r 2 = 0.783 and MSE = 35.7. ZeoNet is also relatively efficient and can process ≈8 structures per second on an Nvidia RTX 2080TI GPU, orders of magnitude faster than forcefield-based simulations. A systematic analysis was conducted to investigate how the choice of ConvNet architectures, the linear dimension (L) and spatial resolution (Δd) of the distance grids, batch size, optimizer, and learning rate impact the model performance. We found that ConvNets based on the ResNet architecture offer the best tradeoff between expressiveness and efficiency. The performance for all models reaches a plateau at L = 30–45 Å and depends less sensitively on grid resolution, with a small benefit around Δd = 0.30–0.45 Å. Finally, saliency maps were visualized to identify which regions of the materials contributed the most to model predictions. It was found, interestingly, that the predictions are driven primarily by the accessible pore volume rather than the region occupied by the framework atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2017

Understanding Arctic Surface Temperature Differences in Reanalyses

Reanalyses in the Arctic are widely used for model evaluation and for understanding contemporary climate change. Nevertheless, differences among reanalyses in fundamental meteorological variables including surface air temperature are large. A review of surface temperature differences is presented with a particular focus on differences in contemporary reanalyses. An important consideration is the significant differences in Arctic surfaces, including the central Arctic Ocean, the Greenland Ice Sheet, and non-glaciated land. While there is significant correlation among reanalyses in annual time series, there is substantial disagreement in mean values. For the period 1980-2013, the trend in annual temperature ranges from 0.3 to 0.7K per decade. Over the central Arctic Ocean, differences in mean values and trends are larger. Most of the uncertainty is associated with winter months. This is likely associated with the constraint imposed by melting processes (i.e. 0 deg. Celsius), rather than seasonal changes to the observing system.

Sea Ic↗
NASA NTRS1991

Electron attachment line shapes, cross sections, and rate constants at ultralow energies in CF3SO3H, (CF3SO2)2O, and CF3I

Electron attachment cross sections are reported in the energy range 0-160 meV, and at resolutions of 6.0-6.5 meV (FWHM) for the molecules CF3SO3H (triflic acid), (CF3SO2)2O (triflic anhydride), and CF3I (methyl iodide). Use is made of the Kr photoionization method. Attachment line shapes are deconvoluted from the spectral slit (electron energy) function, and are converted to cross sections by normalization to thermal attachment rate constants at 300 K. Rate constants as a function of mean electron energy are calculated from the cross sections using a Maxwellian electron energy distribution function. Present data are compared with flowing-afterglow, Langmuir-probe results in triflic acid and anhydride, and with high-Rydberg ionization results in CF3I.

Alajajian, S. H.↗
NASA NTRS1981

Ultra-lean combustion at high inlet temperatures

Combustion at inlet air temperatures of 1100 to 1250 K was studied for application to advanced automotive gas turbine engines. Combustion was initiated by the hot environment, and therefore no external ignition source was used. Combustion was stabilized without a flameholder. The tests were performed in a 12 cm diameter test section at a pressure of 2.5 x 10 to the 5th power Pa, with reference velocities of 32 to 60 m/sec and at maximum combustion temperatures of 1350 to 1850 K. Number 2 diesel fuel was injected by means of a multiple source fuel injector. Unburned hydrocarbons emissions were negligible for all test conditions. Nitrogen oxides emissions were less than 1.9 g NO2/kg fuel for combustion temperatures below 1680 K. Carbon monoxide emissions were less than 16 g CO/kg fuel for combustion temperatures greater than 1600 K, inlet air temperatures higher than 1150 K, and residence times greater than 4.3 microseconds.

Anderson, D. N.↗
DOE OSTI2020

Core excitations with excited state mean field and perturbation theory

In this work, we test the efficacy of excited state mean field theory and its excited-state-specific perturbation theory on the prediction of K-edge positions and x-ray peak separations. We find that the mean field theory is surprisingly accurate, even though it contains no accounting of differential electron correlation effects. In the perturbation theory, we test multiple core-valence separation schemes and find that, with the mean field theory already so accurate, electron-counting biases in one popular separation scheme become a dominant error when predicting K-edges. Happily, these appear to be relatively easy to correct for, leading to a perturbation theory for K-edge positions that is lower scaling and more accurate than coupled cluster theory and competitive in accuracy with recent high-accuracy results from restricted open-shell Kohn-Sham theory. For peak separations, our preliminary data show excited state mean field theory to be exceptionally accurate, but more extensive testing will be needed to see how it and its perturbation theory compare to coupled cluster peak separations more broadly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Metal–insulator transition in composition-tuned nickel oxide films

Abstract Thin films of the solid solution Nd 1 − x La x NiO 3 are grown in order to study the expected 0 K phase transitions at a specific composition. We experimentally map out the structural, electronic and magnetic properties as a function of x and a discontinuous, possibly first order, insulator–metal transition is observed at low temperature when x = 0.2. Raman spectroscopy and scanning transmission electron microscopy show that this is not associated with a correspondingly discontinuous global structural change. On the other hand, results from density functional theory (DFT) and combined DFT and dynamical mean field theory calculations produce a 0 K first order transition at around this composition. We further estimate the temperature-dependence of the transition from thermodynamic considerations and find that a discontinuous insulator–metal transition can be reproduced theoretically and implies a narrow insulator–metal phase coexistence with x . Finally, muon spin rotation ( µ SR) measurements suggest that there are non-static magnetic moments in the system that may be understood in the context of the first order nature of the 0 K transition and its associated phase coexistence regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1981

Ultra-lean combustion at high inlet temperatures

Combustion at inlet-air temperatures of 1100 to 1250 K was studied for application to advanced automotive gas turbine engines. Combustion was initiated by the hot environment, and therefore no external ignition source was used. Combustion was stabilized without a flameholder. The tests were performed in a 12-cm-diameter test section at a pressure of 250,000 Pa, with reference velocities of 32 to 60 m/s and at maximum combustion temperatures of 1350 to 1850 K. Number 2 diesel fuel was injected by means of a multiple-source fuel injector. Unburned hydrocarbon emissions were negligible for all test conditions. Nitrogen oxide emissions were less than 1.9 g NO2/kg fuel for combustion temperatures below 1680 K. Carbon monoxide emissions were less than 16 g CO/kg fuel for combustion temperatures greater than 1600 K, inlet-air temperatures higher than 1150 K, and residence times greater than 4.3 ms.

Anderson, D. N.↗
DOE OSTI2023

Pore-resolved investigation of turbulent open channel flow over a randomly packed permeable sediment bed

Pore-resolved direct numerical simulations are performed to investigate the interactions between streamflow turbulence and groundwater flow through a randomly packed porous sediment bed for three permeability Reynolds numbers, Re K = 2.56 , 5.17 and 8.94, representative of natural stream or river systems. Time–space averaging is used to quantify the Reynolds stress, form-induced stress, mean flow and shear penetration depths, and mixing length at the sediment–water interface (SWI). Here, the mean flow and shear penetration depths increase with Re K and are found to be nonlinear functions of non-dimensional permeability. The peaks and significant values of the Reynolds stresses, form-induced stresses, and pressure variations are shown to occur in the top layer of the bed, which is also confirmed by conducting simulations of just the top layer as roughness elements over an impermeable wall. The probability distribution functions (p.d.f.s) of normalized local bed stress are found to collapse for all Reynolds numbers, and their root-mean-square fluctuations are assumed to follow logarithmic correlations. The fluctuations in local bed stress and resultant drag and lift forces on sediment grains are mainly a result of the top layer; their p.d.f.s are symmetric with heavy tails, and can be well represented by a non-Gaussian model fit. The bed stress statistics and the pressure data at the SWI potentially can be used in providing better boundary conditions in modelling of incipient motion and reach-scale transport in the hyporheic zone.

turbulence simulation↗
DOE OSTI2025

Quantum dynamics of the temporary capture of light atoms by superfluid helium nanodroplets at very low collision energies (≈1–13 meV): the case of the hydrogen atom and its isotopes

The capture dynamics of a H atom and isotopic variants [D, T and Q (hypothetical isotope of mass equal to four times the mass of H)] by a superfluid helium nanodroplet (HeND) has been investigated theoretically. The HeND (T = 0.37 K) is ( 4 He) N=400 and a mean field quantum hybrid approach [TDDFT (helium) + quantum wave packet (H, D, T or Q)] at zero angular momentum, is used to explore a rather wide range of very low initial kinetic energies (E k,0 ≈ 10–150 K). The analysis of the capture mechanism shows the existence of a dynamical barrier and a dynamical minimum that play key roles to understand the time evolution of the capture, especially the former property. In general, the H atom shows a different behavior from the other isotopes, with the behavior of T and Q being very similar to each other and the D atom behaving inbetween H and T. Besides, it is worth noting that, in principle, at the very low initial kinetic energies considered only “short” and “long” lived atom⋯HeND collision complexes are formed, i.e., in the atom-helium nanodroplet collision only the temporary capture of the atom takes place. The different behaviors observed have been interpreted considering the faster motion of the H atom when colliding with ( 4 He) N=400 and the more quantum character of the H behavior both due to its significantly lower mass. As far as we know, this is the first quantum dynamics study carried out on the collision of light atoms with HeNDs at very low energies.

Sternberg, Michael [Argonne National Laboratory (A↗
NASA NTRS1980

The upper atmosphere of Uranus - Mean temperature and temperature variations

The number-density, pressure, and temperature profiles of the Uranian atmosphere in the pressure interval from 0.3 to 30 dynes/sq cm are derived from observations of the occultation of SAO 158687 by Uranus on 1977 March 10, observations made from the Kuiper Airborne Observatory and the Cape Town station of the South African Astronomical Observatory. The mean temperature is found to be about 95 K, but peak-to-peak variations from 10 K to 20 K or more exist on a scale of 150 km or 3 scale heights. The existence of a thermal inversion is established, but the inversion is much weaker than the analogous inversion on Neptune. The mean temperature can be explained by solar heating in the 3.3 micron methane band with a methane mixing ratio of 4 x 10 to the -6th combined with the cooling effect of ethane with a mixing ratio of not greater than 4 x 10 to the -6th. The temperature variations are probably due to a photochemical process that has formed a Chapman layer.

Dunham, E.↗
NASA NTRS1991

Ca II H and K measurements made at Mount Wilson Observatory, 1966-1983

Summaries are presented of the photoelectric measurements of stellar Ca II H and K line intensity made at Mount Wilson Observatory during the years 1966-1983. These results are derived from 65,263 individual observations of 1296 stars. For each star, for each observing season, the maximum, minimum, mean, and variation of the instrumental H and K index 'S' are given, as well as a measurement of the accuracy of observation. A total of 3110 seasonal summaries are reported. Factors which affect the ability to detect stellar activity variations and accurately measure their amplitudes, such as the accuracy of the H and K measurements and scattered light contamination, are discussed. Relations are given which facilitate intercomparison of 'S' values with residual intensities derived from ordinary spectrophotometry, and for converting measurements to absolute fluxes.

Duncan, Douglas K.↗