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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Revealing short- and long-range Li-ion diffusion in Li 2 MnO 3 from finite-temperature dynamical mean field theory

Li 2 MnO 3 is a key component of Li-excess layered cathodes of the form (1 − x), LiMO 2 + x, Li 2 MnO 3 (M = Mn, Ni, Co, …), yet its role in setting Li-ion transport limitations remains under debate. Here, in this study, we combine DFT+U, finite-temperature DFT+DMFT with a continuous-time quantum Monte Carlo impurity solver, and nudged-elastic-band (NEB) calculations to study Li + migration in paramagnetic Li 2 MnO 3 in the presence of a single Li vacancy. Evaluating DMFT total energies along the DFT+U NEB geometries reveals that dynamical correlations strongly renormalize the lowest-barrier processes, reducing the activation energies to E a = 0.18 eV for the shortest-range hop and E a = 0.50 eV for the next-lowest (transport-controlling) step. The 0.18 eV barrier quantitatively reproduces the short-range activation energy from µ+SR, while the 0.50 eV barrier is consistent with the long-range transport scale extracted from ac-impedance measurements. This single-vacancy, paramagnetic DMFT description thus provides a unified interpretation of local and macroscopic probes without invoking clustered vacancy configurations or strong extrinsic disorder, consistent with nearly stoichiometric Li 2 MnO 3 powders. More broadly, our results highlight finite-temperature dynamical correlations as an essential ingredient for predicting ionic migration energetics in correlated oxide electrodes.

Lee, Alex Taekyung [University of Illinois, Chicag↗
DOE OSTI2022

Computational study of runaway electrons in MST tokamak discharges with applied resonant magnetic perturbation

A numerical study of magnetohydrodynamics (MHD) and tracer-particle evolution investigates the effects of resonant magnetic perturbations (RMPs) on the confinement of runaway electrons (REs) in tokamak discharges conducted in the Madison Symmetric Torus. In computational results of applying RMPs having a broad toroidal spectrum but a single poloidal harmonic, m = 1 RMP does not suppress REs, whereas m = 3 RMP achieves significant deconfinement but not the complete suppression obtained in the experiment. MHD simulations with the NIMROD code produce sawtooth oscillations, and the associated magnetic reconnection can affect the trajectory of REs starting in the core region. Simulations with m = 3 RMP produce chaotic magnetic topology over the outer region, but the m = 1 RMP produces negligible changes in field topology, relative to applying no RMP. Using snapshots of the MHD simulation fields, full-orbit relativistic electron test particle computations with KORC show ≈50% loss from the m = 3 RMP compared to the 10%–15% loss from the m = 1 RMP. Here, test particle computations of the m = 3 RMP in the time-evolving MHD simulation fields show correlation between MHD activity and late-time particle losses, but total electron confinement is similar to computations using magnetic-field snapshots.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1982

Coronal holes - Mass loss driven by magnetic reconnection

A nonthermal mechanism for driving coronal hole mass loss is proposed. Three empirical results are noted, namely (1) that polar plumes with short-lived X-ray bright points (XBP) at their base are sites of matter flow sufficient to account for the total solar mass flux, (2) that solar wind densities are positively correlated with the number of XBP in coronal holes, and (3) that XBP are associated with newly emerged magnetic flux. It is noted that since the dynamical development following the onset of nonequilibrium is a hitherto unsolved problem, subsequent features in the scenario described here are relatively speculative. It is proposed that bubbles of matter ejected from magnetic reconnection sites in polar plumes drive the solar wind in coronal holes.

Mullan, D. J.↗
NASA NTRS1984

Correlated low-frequency electric and magnetic noise along the auroral field lines

Dynamics Explorer 1 measurements of intense low-frequency electric and magnetic noise observed at low altitudes over the auroral zone are described. The intensity of both the electric and magnetic fields decreases rapidly with increasing frequency. Most of the energy is at frequencies below the O(+) cyclotron frequency, and some evidence is found for a cutoff or change in spectral slope near that frequency. The magnetic to electric field ratio decreases rapidly with increasing radial distance and also decreases with increasing frequency. The polarization of the electric field in a plane perpendicular to the earth's magnetic field is essentially random. The transverse electric and magnetic fields are closely correlated, with the average Poynting flux directed toward the earth. The total electromagnetic power flow associated with the noise is substantial. Two general models are discussed to interpret these observations, one based on static electric and magnetic fields imbedded in the ionosphere and the other based on Alfven waves propagating along the auroral field lines.

Gurnett, D. A.↗
NASA NTRS1985

The star-formation history of very young clusters

The popular idea that star formation has proceeded sequentially from lowest to highest mass members in open clusters is examined critically. For extremely young clusters, such as NGC 2264 and NGC 6530, this sequential hypothesis is a consequence of the assignment of pre-main-sequence contraction ages to all member stars. However, such ages yield a formation history which is implausible from a physical point of view, since the critical time for the onset of formation at any stellar mass is equal to the pre-main-sequence contraction time for that mass. Moreover, these ages are in conflict with the strong observational evidence that a substantial fraction of cluster members have already reached the main sequence. After reconsideration of the probable main-sequence members, the stellar ages in NGC 2264 and NGC 6530 are consistent with a variety of formation histories, and, in particular, with the view that all stellar masses form in approximately the same interval of time within a given cluster, i.e., that there is no mass-age correlation. A notion closely related to the sequential hypothesis, that the total star-formation rate increases exponentially with time, is subject to the same criticism.

Stahler, S. W.↗
NASA NTRS1988

The IRAS Bright Galaxy Sample. III - 1-10 micron observations and coadded IRAS data for galaxies with L(IR) equal to or greater than 10 to the 11th solar luminosities

This paper presents the results of 1-10-micron observations and coadded IRAS data on 61 galaxies from the Bright Galaxy Sample, with IR luminosities, L(IR), equal to or greater than 10 to the 11th solar luminosities. It was found that an increase in the total L(IR) above 10 to the 11th solar luminosity is correlated with increased emission from hot dust with characteristic temperatures about 800 K. This hot dust contributes a substantial fraction of the 2.2- and 3.7-micron emission, resulting in a greatly increased dispersion in R(3.7/1.6) and R(2.2/1.6) for these high-luminosity galaxies, relative to lower-luminosity galaxies. This excess hot-dust emission appears to 'turn on' at luminosities of about 10 to the 11th solar luminosity. The spatial distribution of the 10-micron emission indicated a substantial extended component for most of the galaxies in this sample, implying that star-formation processes contribute significantly to the luminosities.

Carico, David P.↗
NASA NTRS1990

In situ measurements of NO(x) in the Airborne Arctic Stratospheric Expedition

In situ measurements of NO and NO2 were made simultaneously from the NASA DC-8 aircraft as part of the Airborne Arctic Stratospheric Expedition. Mixing ratios of NO(x) (NO + NO2) were typically higher in the arctic troposphere than in the stratosphere, with median values of 59 and 40 pptv, respectively. In the stratosphere, there tended to be a positive correlation between NO(x) and water vapor and negative correlations between NO(x) and ozone and between NO(x) and total reactive odd-nitrogen, NO(y). The ratio of NO(x) to NO(y), in conjunction with NO(y), appears to be an excellent tracer of tropospheric or stratospheric air at northern latitudes during winter. Tropospheric NO(x) was typically 10 to 50 percent of gas-phase NO(y), while in the stratosphere, NO(x) was typically less than 10 percent, and frequently less than 5 percent of gas-phase NO(y).

Carroll, Mary Anne↗
NASA NTRS1991

Airborne sulfur trace species intercomparison campaign: Sulfur dioxide, dimethylsulfide, hydrogen sulfide, carbon disulfide, and carbonyl sulfide

Results from an airborne intercomparison of techniques to measure tropospheric levels of sulfur trace gases are presented. The intercomparison was part of the NASA Global Tropospheric Experiment (GTE) and was conducted during the summer of 1989. The intercomparisons were conducted on the Wallops Electra aircraft during flights from Wallops Island, Virginia, and Natal, Brazil. Sulfur measurements intercompared included sulfur dioxide (SO2), dimethylsulfide (DMS), hydrogen sulfide (H2S), carbon disulfide (CS2), and carbonyl sulfide (OCS). Measurement techniques ranged from filter collection systems with post-flight analyses to mass spectrometer and gas chromatograph systems employing various methods for measuring and identifying the sulfur gases during flight. Sampling schedules for the techniques ranged from integrated collections over periods as long as 50 minutes to one- to three-minute samples every ten or fifteen minutes. Several of the techniques provided measurements of more than one sulfur gas. Instruments employing different detection principles were involved in each of the sulfur intercomparisons. Also included in the intercomparison measurement scenario were a host of supporting measurements (i.e., ozone, nitrogen oxides, carbon monoxide, total sulfur, aerosols, etc.) for purposes of: (1) interpreting results (i.e., correlation of any noted instrument disagreement with the chemical composition of the measurement environment); and (2) providing supporting chemical data to meet CITE-3 science objectives of studying ozone/sulfur photochemistry, diurnal cycles, etc. The results of the intercomparison study are briefly discussed.

Gregory, Gerald L.↗
NASA NTRS1991

Probing planetary pollution from space

The data sets obtained from instruments that have measured carbon monoxide and tropospheric ozone from space are reviewed. These instruments include a gas cell correlation radiometer named MAPS (Measurement of Air Pollution from Satellites), the Total Ozone Mapping Spectrometer, and the Stratospheric Aerosol and Gas Experiment. Particular attention is given to differential absorption lidar technology which can determine the vertical distribution of aerosols and selected trace gases with considerably more resolution than passive remote sensing techniques. The current plans for monitoring pollution from spaceborne platforms are also discussed.

Fishman, Jack↗
NASA NTRS1992

Heat transfer from cylinders in subsonic slip flows

The heat transfer in heated wires was measured using a constant temperature anemometer over a Mach number range from 0.05 to 0.4 and pressures from 0.5 to 8.0 atmospheres. The total temperature ranged from 80 to 120 F and the wire diameters were 0.00015, 0.00032, and 0.00050 inch. The heat transfer data is presented in the form of a corrected Nusselt number. Based on suggested criteria, much of the data was obtained in the slip flow regime. Therefore, the data is compared with data having comparable flow conditions. The possible application of the heat transfer data to hot wire anemometry is discussed. To this end, the sensitivity of the wires to velocity, density, and total temperature is computed and compared using two different types of correlations.

Nagabushana, K. A.↗
NASA NTRS1993

Metallicity gradients in early-type galaxies

A study of medium-to-bright early-type galaxies in six bandpasses from 3500 A to 2.2 microns is presented in order to quantify their colors and color gradients and relate these to metallicity and properties of the underlying stellar population. The Stromgren filter system chosen makes it possible to introduce a new calibration to the Mg(2) system from the present narrow-band v - y indices. A comparison is presented of narrow-band colors centered on particular spectral features vs a color dominated by the mean temperature of the giant branch (i.e., J - K) to test the effects of light vs heavy element abundances on knowledge of the total system metallicity, Z, and the effects of reddening. A good correlation is found between v - y and Mg(2); it provides a connection between one light element metallicity indicator (v - y centers on the CN blend) and another, Mg. The color-magnitude relations for all five optical and near-IR colors are shown. The strongest correlation exists for the metallicity colors, v - y and J - K.

Schombert, James M.↗
NASA NTRS2016

Simplified ISCCP Cloud Regimes for Evaluating Cloudiness in CMIP5 Models

We take advantage of the ISCCP simulator implemented in many CMIP5 models, in order to introduce a credible method to compare model cloud output with corresponding ISCCP observations based on the cloud regime (CR) concept. A novel simplified CR derivation method is introduced that exploits the co-variations of three variables, cloud optical thickness, cloud top pressure and cloud fraction (, pc, CF). Following evaluation criteria established in a previous paper of ours, we assess model cloud simulation performance based on how well the simplified CRs are simulated in terms of similarity of centroids, global values and map correlations of relative frequency-of-occurrence (RFO), and long term total clouds amounts (as opposed to average instantaneous cloud fractions). Mirroring prior results, modeled clouds tend to be too thick optically and not as extensive as in observations. Averaging across models does not help in this or other evaluation aspects, except for cloud geographical locations. A good model for one criterion is usually found to be also a good performer for other criteria despite plenty of exceptions for the criterion of centroid similarity. On the other hand, CRs that include convectively generated high-altitude clouds are not as well simulated here compared to the previous study, but other regimes containing low clouds with high CF improve. Models that have previously performed well distinguish themselves again here, but improvements from other models are also found. The simplified cloud evaluation method thus proves to be more forgiving while still good enough to reveal model weaknesses.

global climate models↗
NASA NTRS2020

A Study of a Magnetic Cloud Propagating through Large-Amplitude Alfvén Waves

We discuss Wind observations of a long and slow magnetic cloud (MC) propagating through large-amplitude Alfvén waves (LAAWs). The MC axis has a strong component along GSE X, as also confirmed by a Grad-Shafranov reconstruction. It is overtaking the solar wind at a speed roughly equal to the upstream Alfvén speed, leading to a weak shock wave âLij17 hrs. ahead. We give evidence to show that the nominal sheath region is populated by LAAWs: (i) a well-defined deHoffman-Teller frame in which there is excellent correlation between the field and flow vectors, (ii) constant field and total pressure, and (iii) an Alfvén ratio (i.e. ratio of kinetic-to-magnetic energy of the fluctuations) near unity at frequencies much lower than the ion cyclotron frequency in the spacecraft frame. In the region where the LAAWs approach the MCâAZs front boundary there are field and flow discontinuities. At the first, magnetic reconnection is taking place, as deduced from a stress balance test (Walen test). This severs connection of some field lines to the Sun and the solar wind strahl disappears. There follows a aLij2-hour interval where the magnetic field strength is diminished while pressure balance is maintained. Here the bi-directionality of the suprathermal electron flows is intermittently disrupted. This interval ends with a slow expansion fan downstream of which there is a dropout of halo electrons just inside the front boundary of the MC. This study illustrates an untypical case of a slow MC interacting with LAWWs in the slow solar wind.

C. J. Farrugia↗
NASA NTRS2023

Effect of the Electrostatic Field due to the Surface Monolayer Metal Atoms on the Dissociation of Homonuclear Diatomic Gases in Gas-Metal Surface Reactions

The present paper examines the role of an electrostatic field generated by the outermost monolayer of metal ions prior to gas adsorption in aiding the dissociation of homonuclear diatomic gas molecules. The interaction of five homonuclear diatomic gases, Cl 2 , F 2 , H 2 , N 2 and O 2 , with several pure metals are examined using Coulomb’s law to calculate the attractive and repulsive forces between the electrons or ions in the gas molecule and the free surface metallic electrons or ions assuming a Bohr model. These calculations demonstrate that the total energy of the electrostatic fields from the metals can exceed the molecular binding energies of Cl 2 , F 2 , and O 2 at some distance from the metallic surface thereby suggesting that these gases interact primarily with the metallic surface in their atomic states after molecular bond dissociation prior to reaction. In contrast, H 2 and N 2 gases do not dissociate prior to reaching the metal surface due to the fact that the effective charge of the gas ions is less than the total electron charge at the outermost electronic shell. The present results correlate linearly with the electrochemical series standard reduction potential as well as with the Pauling electronegativity for several metals.

Gas-metal reactions↗
DOE OSTI2019

Speciation of Mercury and Heavy Metals in Hg-contaminated Soils from Oak Ridge TN - 19426

Mercury is present in various forms in the environments. Mercuric compounds, Hg(II) are found predominant species in soil and water, while elemental mercury, Hg0 is the major species in the atmosphere, and organo-mercury is present mostly in food-chain. The speciation of Hg is important to understand its mobility, bioavailability in soils, sediments and biota and potential toxicity on human and environmental health. A catastrophic Hg spill occurred at the Y-12 National Security Complex (Y-12 Plant) at the Oak Ridge Reservation of the Department of Energy (DOE) in 1960's that contaminated facilities, soil, sediment, surface water, and groundwater within the boundaries of the Y-12 Plant and the downstream environment along the East Fork Poplar Creek (EFPC) at the city of Oak Ridge. It is estimated that 350,000 kg of Hg was released to the environment. The EFPC floodplain soils were reported to contain predominantly cinnabar (HgS) form, but other inorganic and organic Hg species, including Hg0 , HgCl{sub 2}, Hg{sub 2}Cl{sub 2}, HgO and CH{sub 3}Hg{sup +} have been found within the Y-12 Facility boundaries and the 23-km long contaminated EFPC. Over the last 25 years, Hg fluxes from the Y-12 Plant have been reduced by various remediation efforts, nonetheless Hg concentration in water and fish have not declined due to the persistent leaching of Hg from contaminated floodplain soils and sediments. In this work, we performed total elemental analyses and Hg speciation in the floodplain soils and sediments collected along EFPC in Oak Ridge, TN. The objective of the study was to elucidate the distribution of Hg in floodplain soil fractions and the relation with metals including arsenic, copper, zinc and lead. Total elemental; characterization was performed by ICP-MS analysis after with HNO{sub 3} and HF dissolution. Sequential extractions were carried out to extract water-soluble (F1), cation-exchangeable (F2) fractions and those bound to carbonates (F3), reducible oxides (F4) (Mn-oxides), organic matter (F5), amorphous (F6) and crystalline iron oxides (F7) and the residual fraction (F8) containing elemental Hg, non-cinnabar Hg and humic acid-bound Hg. Preliminary studies were conducted with artificially spiked and incubated soils as well as soils contaminated with enriched {sup 200}Hg isotope. The results indicated that Hg is predominantly associated with organic matter, amorphous iron and crystalline oxides and the residual fraction. The total Hg in the first four fractions (F1, F2, F3, and F4) were about 1% of the total Hg, while Hg was found equally bound to organic matter (F5) and crystalline Fe-oxides (F7) that accounted about 20% of total Hg. The Hg associated with amorphous iron oxides (F6) accounted as much as 26% of the total Hg and non-cinnabar Hg accounted about 24% of total Hg (non-cinnabar Hg). The results also indicated positive correlation for As, Cu, Pb and Zn levels with those of Hg. Most As was associated with amorphous Fe-oxides. Cu and Pb were dominant both in organic matter and amorphous oxide fractions. Zn was mostly bound to amorphous Fe-oxide but significant amount of Zn was also found to be associated with organic matter and crystalline Fe-oxides. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Characterization of spurious-electron signals in the double-phase argon TPC of the DarkSide-50 experiment

Spurious-electron signals in dual-phase noble-liquid time projection chambers have been observed in both xenon and argon Time Projection Chambers (TPCs). This paper presents the first comprehensive study of spurious electrons in argon, using data collected by the DarkSide-50 experiment at the INFN Laboratori Nazionali del Gran Sasso (LNGS). Understanding these events is a key factor in improving the sensitivity of low-mass dark matter searches exploiting ionization signals in dual-phase noble liquid TPCs. We find that a significant fraction of spurious-electron events, ranging from 30 to 70% across the experiment's lifetime, are caused by electrons captured from impurities and later released with delays of order 5-50 ms. The rate of spurious-electron events is found to correlate with the operational condition of the purification system and the total event rate in the detector. Finally, we present evidence that multi-electron spurious electron events may originate from photo-ionization of the steel grid used to define the electric fields. These observations indicate the possibility of reduction of the background in future experiments and hint at possible spurious electron production mechanisms.

Agnes, P. [GSSI, Aquila; Gran Sasso]↗
DOE OSTI2026

Stochastic tensor contraction for quantum chemistry

Many computational methods in ab initio quantum chemistry are formulated in terms of high-order tensor contractions, whose cost determines the size of system that can be studied. We introduce stochastic tensor contraction to perform such operations with greatly reduced cost, and present its application to the gold-standard quantum chemistry method, coupled cluster theory with up to perturbative triples. For total energy errors more stringent than chemical accuracy, we reduce the computational scaling to that of mean-field theory, while starting to approach the mean-field absolute cost, thereby challenging the existing cost-to-accuracy landscape. Benchmarks against state-of-the-art local correlation approximations further show that we achieve an order-of-magnitude improvement in both total computation time and error, with significantly reduced sensitivity to system dimensionality and electron delocalization. We conclude that stochastic tensor contraction is a powerful computational primitive to accelerate a wide range of quantum chemistry.

Chemical Physics (physics.chem-ph)↗
DOE OSTI2020

Simulating the Multi-epoch Direct Detection Technique to Isolate the Thermal Emission of the Non-transiting Hot Jupiter HD187123b

We report the 6.5σ detection of water from the hot Jupiter HD187123b with a Keplerian orbital velocity K {sub p} of 53 ± 13 km s{sup −1}. This high-confidence detection is made using a multi-epoch, high-resolution, cross-correlation technique, and corresponds to a planetary mass of 1.4{sub −0.3}{sup +0.5} M {sub J} and an orbital inclination of 21° ± 5°. The technique works by treating the planet/star system as a spectroscopic binary and obtaining high signal-to-noise, high-resolution observations at multiple points across the planet’s orbit to constrain the system’s binary dynamical motion. All together, seven epochs of Keck/NIRSPEC L-band observations were obtained, with five before the instrument upgrade and two after. Using high-resolution SCARLET planetary and PHOENIX stellar spectral models, we were able to drastically increase the confidence of the detection by running simulations that could reproduce, and thus remove, the nonrandom structured noise in the final likelihood space well. The ability to predict multi-epoch results will be extremely useful for furthering the technique. Here, we use these simulations to compare three different approaches to combining the cross correlations of high-resolution spectra and find that the Zucker log(L) approach is least affected by unwanted planet/star correlation for our HD187123 data set. Furthermore, we find that the same total signal-to-noise ratio (S/N) spread across an orbit in many, lower S/N epochs rather than fewer, higher S/N epochs could provide a more efficient detection. This work provides a necessary validation of multi-epoch simulations, which can be used to guide future observations and will be key to studying the atmospheres of farther separated, non-transiting exoplanets.

79 ASTRONOMY AND ASTROPHYSICS↗