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At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Prediction of crystal structures and motifs in the Fe–Mg–O system at Earth’s core pressures

Abstract Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe–O, Mg–O, and Fe–Mg binary systems under pressure have been investigated, there are still very few studies of the Fe–Mg–O ternary system at relevant Earth’s core and super-Earth’s mantle pressures. Here, we use the adaptive genetic algorithm (AGA) to study ternary Fe x Mg y O z phases in a wide range of stoichiometries at 200 GPa and 350 GPa. We discovered three dynamically stable phases with stoichiometries FeMg 2 O 4 , Fe 2 MgO 4, and FeMg 3 O 4 with lower enthalpy than any known combination of Fe–Mg–O high-pressure compounds at 350 GPa. With the discovery of these phases, we construct the Fe–Mg–O ternary convex hull. We further clarify the composition- and pressure-dependence of structural motifs with the analysis of the AGA-found stable and metastable structures. Analysis of binary and ternary stable phases suggest that O, Mg, or both could stabilize a BCC iron alloy at inner core pressures.

Wang, Renhai↗
NASA NTRS2011

The 13 years of TRMM Lightning Imaging Sensor: From Individual Flash Characteristics to Decadal Tendencies

How often lightning strikes the Earth has been the object of interest and research for decades. Several authors estimated different global flash rates using ground-based instruments, but it has been the satellite era that enabled us to monitor lightning thunderstorm activity on the time and place that lightning exactly occurs. Launched into space as a component of NASA s Tropical Rainfall Measuring Mission (TRMM) satellite, in November 1997, the Lighting Imaging Sensor (LIS) is still operating. LIS detects total lightning (i.e., intracloud and cloud-to-ground) from space in a low-earth orbit (35deg orbit). LIS has collected lightning measurements for 13 years (1998-2010) and here we present a fully revised and current total lightning climatology over the tropics. Our analysis includes the individual flash characteristics (number of events and groups, total radiance, area footprint, etc.), composite climatological maps, and trends for the observed total lightning during these 13 years. We have identified differences in the energetics of the flashes and/or the optical scattering properties of the storms cells due to cell-relative variations in microphysics and kinematics (i.e., convective or stratiform rainfall). On the climatological total lightning maps we found a dependency on the scale of analysis (resolution) in identifying the lightning maximums in the tropics. The analysis of total lightning trends observed by LIS from 1998 to 2010 in different temporal (annual and seasonal) and spatial (large and regional) scales, showed no systematic trends in the median to lower-end of the distributions, but most places in the tropics presented a decrease in the highest total lightning flash rates (higher-end of the distributions).

Albrecht, R. I.↗
NASA NTRSDate not supplied

Simultaneous Development and Robust Optimization of a Microstructure Dependent Material

Recent microstructure characterization techniques combined with Symbolic Regression(SR)analysis has been proven to generate white box plasticity models well suited for incorporation into FEA software.The current work builds upon those efforts and demonstrates the applicability of Sequential Monte-Carlo (SMC) methods within SR analysis to condense model development and robust optimization into a single, co-dependent process. In this project, SMC methods provide a mechanism through which the observed microstructure features and associated variability can be incorporated into the discovery phase of model development and simultaneously recover approximate parameter distributions through SR analysis. The demonstration utilized a data set consisting of tensile test results from a limited number of sample specimens with corresponding EBSD data from which microstructure features were characterized.The maximum threshold stress model in the Visco-Plastic Self-Consistent (VPSC) code developed by Los Alamos National Laboratories was calibrated using mechanical test data.Synthetic volume elements with statistically equivalent microstructure were generated with DREAM3Dbased on the observed EBSD data. VPSC was used to simulate the corresponding tensile test response for each of the synthetic volume elements. The simulated microstructure and tensile test data was used astraining datafor SMC-SR algorithm and the resulting model was validated with data from the original empirical data set.

Karl Garbrecht↗
NASA NTRS2012

Properties of Ground Level Enhancement Events and the Associated Solar Eruptions During Solar Cycle 23

Solar cycle 23 witnessed the most complete set of observations of coronal mass ejections (CMEs) associated with the Ground Level Enhancement (GLE) events. We present an overview of the observed properties of the GLEs and those of the two associated phenomena, viz., flares and CMEs, both being potential sources of particle acceleration. Although we do not find a striking correlation between the GLE intensity and the parameters of flares and CMEs, the solar eruptions are very intense involving X-class flares and extreme CME speeds (average approx. 2000 km/s). An M7.1 flare and a 1200 km/s CME are the weakest events in the list of 16 GLE events. Most (80 %) of the CMEs are full halos with the three non-halos having widths in the range 167 to 212 degrees. The active regions in which the GLE events originate are generally large: 1290 msh (median 1010 msh) compared to 934 msh (median: 790 msh) for SEP-producing active regions. For accurate estimation of the CME height at the time of metric type II onset and GLE particle release, we estimated the initial acceleration of the CMEs using flare and CME observations. The initial acceleration of GLE-associated CMEs is much larger (by a factor of 2) than that of ordinary CMEs (2.3 km/sq s vs. 1 km/sq s). We confirmed the initial acceleration for two events for which CME measurements are available in the inner corona. The GLE particle release is delayed with respect to the onset of all electromagnetic signatures of the eruptions: type II bursts, low frequency type III bursts, soft X-ray flares and CMEs. The presence of metric type II radio bursts some 17 min (median: 16 min; range: 3 to 48 min) before the GLE onset indicates shock formation well before the particle release. The release of GLE particles occurs when the CMEs reach an average height of approx 3.09 R(sub s) (median: 3.18 R (sub s) ; range: 1.71 to 4.01 R (sub s) ) for well-connected events (source longitude in the range W20–W90). For poorly connected events, the average CME height at GLE particle release is ∼66 % larger (mean: 5.18 R (sub s) ; median: 4.61 R (sub s) ; range: 2.75–8.49 R (sub s) ). The longitudinal dependence is consistent with shock accelerations because the shocks from poorly connected events need to expand more to cross the field lines connecting to an Earth observer. On the other hand, the CME height at metric type II burst onset has no longitudinal dependence because electromagnetic signals do not require magnetic connectivity to the observer. For several events, the GLE particle release is very close to the time of first appearance of the CME in the coronagraphic field of view, so we independently confirmed the CME height at particle release. The CME height at metric type II burst onset is in the narrow range 1.29 to 1.8 R(sub s), with mean and median values of 1.53 and 1.47 R(sub s). The CME heights at metric type II burst onset and GLE particle release correspond to the minimum and maximum in the Alfven speed profile. The increase in CME speed between these two heights suggests an increase in Alfvenic Mach number from 2 to 3. The CME heights at GLE particle release are in good agreement with those obtained from the velocity dispersion analysis, including the source longitude dependence. We also discuss the implications of the delay of GLE particle release with respect to complex type III bursts by approx 18 min (median: 16 in; range: 2 to 44 min) for the flare acceleration mechanism. A similar analysis is also performed on the delay of particle release relative to the hard X-ray emission.

Geomagnetic Storms↗
DOE OSTI2025

Field-dependent carrier transport in implanted isolation region of GaN lateral power devices

Among GaN lateral power devices, with proper E-field management, the breakdown occurs in the device isolation region rather than the active region. In this paper, we investigate field-dependent carrier transport in the isolation structures. Isolation test structures with variations in buffer doping, un-intentionally doped (UID) GaN thickness, and implantation conditions were fabricated. Electrical characterization was performed over a wide range of voltage and temperature. With varying UID GaN thickness and buffer doping, the leakage current and breakdown characteristics remain the same for a specific implantation condition, indicating that the leakage conduction and breakdown are governed by the implanted GaN region. Analysis of the temperature-dependent I–V reveals that carrier transport in the implanted GaN can be well explained by hopping conduction, involving three distinctive regions of operation depending on the E-field. At low E-field, carrier transport is ohmic, consistent with variable range hopping, driven by thermal activation. At medium E-field, a field enhanced thermally activated hopping is observed, following σ ∼ σ(T)exp(E). At high E-field, activation-less hopping is visible, following σ ∼ exp(−1/E), which occurs above a critical E-field limited by localization length.

Sadek, Mansura (ORCID:0000000322588338)↗
DOE OSTI2020

Widely Tunable Optical and Thermal Properties of Dirac Semimetal Cd 3 As 2

In this paper, a detailed analysis of the temperature-dependent optical properties of epitaxially grown cadmium arsenide (Cd 3 As 2 ), a newly discovered 3D Dirac semimetal is reported. Fermi level tuning—instigated from Pauli-blocking in the linear Dirac cone—and varying Drude response, generate large variations in the mid- and far-infrared optical properties. Thermo-optic shifts larger than those of traditional III–V semiconductors are demonstrated. Electron scattering rate, plasma frequency edge, Fermi level shift, optical conductivity, and electron effective mass analysis of Cd 3 As 2 thin-films are quantified and discussed in detail. The ab initio density functional study and experimental analysis of epitaxially grown Cd 3 As 2 promise applications for nanophotonic and nanoelectronic devices, such as reconfigurable metamaterials and metasurfaces, nanoscale thermal emitters, and on-chip directional antennas.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Expansion of the global RNA virome reveals diverse clades of bacteriophages

High-throughput RNA sequencing offers broad opportunities to explore the Earth RNA virome. Mining 5,150 diverse metatranscriptomes uncovered >2.5 million RNA virus contigs. Analysis of >330,000 RNA-dependent RNA polymerases (RdRPs) shows that this expansion corresponds to a 5-fold increase of the known RNA virus diversity. Gene content analysis revealed multiple protein domains previously not found in RNA viruses and implicated in virus-host interactions. Extended RdRP phylogeny supports the monophyly of the five established phyla and reveals two putative additional bacteriophage phyla and numerous putative additional classes and orders. The dramatically expanded phylum Lenarviricota, consisting of bacterial and related eukaryotic viruses, now accounts for a third of the RNA virome. Identification of CRISPR spacer matches and bacteriolytic proteins suggests that subsets of picobirnaviruses and partitiviruses, previously associated with eukaryotes, infect prokaryotic hosts.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro )

The COVID-19 pandemic, instigated by the SARS-CoV-2 coronavirus, continues to plague the globe. The SARS-CoV-2 main protease, or M pro , is a promising target for the development of novel antiviral therapeutics. Previous X-ray crystal structures of M pro were obtained at cryogenic temperature or room temperature only. Here we report a series of high-resolution crystal structures of unliganded M pro across multiple temperatures from cryogenic to physiological, and another at high humidity. We interrogate these data sets with parsimonious multiconformer models, multi-copy ensemble models, and isomorphous difference density maps. Our analysis reveals a perturbation-dependent conformational landscape for M pro , including a mobile zinc ion interleaved between the catalytic dyad, mercurial conformational heterogeneity at various sites including a key substrate-binding loop, and a far-reaching intramolecular network bridging the active site and dimer interface. Our results may inspire new strategies for antiviral drug development to aid preparation for future coronavirus pandemics.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1989

Covariance of greenness and terrain variables over the Konza Prairie

An analysis is made of time-dependent covariance of the greenness vegetation index with mapped terrain variables over the Konza Prarie (Kansas) during the 1987 growing season. The analysis was part of an ongoing project to establish appopriate ground-sampling and data-integration strategies for satellite-based monitoring of land surface climate conditions. Greenness images for six dates between May and October were derived from atmospherically corrected thematic mapper (TM) data and coregistered with maps of woody vegetation, fire, and soils. Local variance in greenness peaked in mid-June, falling rapidly until mid-August, and declining gradually thereafter. Greenness images exhibited positive autocorrelation up to distances of 180-210 m, but the dominant scale of pattern occurred at a block size of 60 m by 60 m throughout the growing season. 40-44 percent of total scene variance in July and August was accounted for by the effects of woody vegetation (8.9 percent of the area), prairie burning, and soil type. The effect of these terrain variables was fairly consistent between June and late August and was manifested as additional high-frequency spatial variation in imagery from that period.

Davis, Frank W.↗
NASA NTRS1994

The sensitivity to parametric variation in direct minimization techniques

Solutions of some objective analysis techniques are known to depend upon the subjective values of internal parameters. The change in the solution per change in the parameter is the sensitivity. Parameters with low sensitivity can be varied with large increments during preliminary searches for near-optimal parameter values. Only terms with high sensitivity must be thoroughly investigated once the parameters are determined to be close to optimal. Both absolute and relative sensitivities are discussed and a sensitivity-based definition of the solution uncertainty is proposed. The sensitivity of direct minimization analysis to parametric variation is evaluated using a set of 'response functions' that characterize different aspects of the solution. It is shown that solutions of direct minimization techniques have low absolute sensitivity. Two examples are used to illustrate the usefulness of the technique. Both involved measurements of air-sea quantities (e.g., wind stress and latent heat flux) from a variety of data sources using a direct minimization technique. The examples demonstrate that sensitivity analysis is capable of quantifying regional sensitivities as well as indicating the magnitude and relationship between the various parameters.

Meyers, S. D.↗
DOE OSTI2025

Driving Force Dependent Photoinduced Charge Transfer Dynamics in Polymer-Wrapped Semiconducting Single-Walled Carbon Nanotubes

Here, we investigate the thermodynamic driving-force dependences of photoinduced charge separation (CS) and subsequent charge transfer dynamics in single-walled carbon nanotube (SWNT)–perylenediimide (PDI) donor–acceptor (D–A) superstructures. Pump–probe spectroscopy reveals that [SWNT (•+)n ]-(PDI –• ) n CS states form on an ∼100 fs time scale following photoexcitation; these dynamics are invariant across an ∼400 mV driving force range, indicating that SWNT hole polaron formation time scales are determined by nanotube lattice and solvent relaxation. These CS states feature SWNT hole polarons adjacent to (geminate) and nearby (nongeminate) PDI radical anions. Analysis of the free energy dependence for charge recombination (CR) of [SWNT •+ ] geminate -(PDI –• ) CS states highlights an ∼2 meV value for D–A electronic coupling (HAB) and ∼0.93 eV for the total reorganization energy (λ T ). A corresponding driving force dependence of the CR dynamics for [SWNT •+ ] nongeminate -(PDI –• ) CS states indicates a diminished H AB value (∼0.6 meV) and a larger λ T (∼1.1 eV), consistent with larger transfer distances. SWNT excitons that persist following photoinduced CS drive photooxidation of PDI –• components of [SWNT (•+)n ]-(PDI –• ) n CS states ( 1 SWNT* + PDI •– → PDI + SWNT •– ); this reaction manifests a significantly reduced λ T value (∼0.67 eV) as the initially prepared SWNT reduced state bears the character of a conduction band injected electron ([SWNT •– ] CB ). This reaction thus gives rise to relaxed, nongeminate SWNT electron and hole polarons on the same nanotube; these polarons react on a 10 2 ps time scale independent of the electronic structure of these SWNT-PDI superstructures.

anions↗
DOE OSTI2022

Ligand Coverage and Exciton Delocalization Control Chiral Imprinting in Perovskite Nanoplatelets

Chiral perovskites have generated significant recent interest, yet little is known about how their chiro-optical properties arise. In this study, chiral methylammonium lead halide perovskite nanoplatelets (NPLs) with varied halide and ligand compositions are prepared using direct synthetic methods. Circular dichroism (CD) and 1 H NMR studies find a non-linear relationship between the chiroptical properties and the ratio of chiral phenylethylammonium (PEA) to achiral octylamine (OA) ligands on the NPL surface. We use density functional theory (DFT) computations and a chiral imprinted particle-in-a-box model to rationalize the experimentally observed CD spectra and find that the saturation point of the induced chirality depends on the size of the perovskite exciton relative to the size of the ligands. Temperature-dependent CD and 1 H NMR studies, combined with DFT analysis, show that both the CD intensity and sign depend strongly on the structure and orientation of the ligands. Furthermore, this work reveals the complex nature of chiral imprinting in perovskite nanostructures and establishes a simple physical model for ligand-induced chiral imprinting to guide the further development of chiral materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations

In this article, we report a scheme to analyze and visualize the energy density fluctuations during the real-time time-dependent density functional theory (RT-TDDFT) simulations. Using Ag 4 –N 2 complexes as examples, here we show that the grid-based Kohn–Sham energy density can be computed at each time step using a procedure from Nakai and coworkers. Then the instantaneous energy of each molecular fragment (such as Ag 4 and N 2 ) can be obtained by partitioning the Kohn–Sham energy densities using Becke or fragment-based Hirshfeld (FBH) scheme. A strong orientation-dependence is observed for the energy flow between the Ag 4 cluster and a nearby N 2 molecule in the RT-TDDFT simulations. Future applications of such an energy density analysis in electron dynamics simulations are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1972

Radiant heat transfer between nongray directional surfaces.

Real surface property effects on local and overall heat transfer are studied for a simple system of interacting opaque surfaces. Wavelength, temperature and directional dependence of surface properties is included in the analysis for equal and unequal temperature specularly reflecting surfaces. Tungsten is employed as a representative metal and Roberts' model is used to describe the wavelength and temperature dependence of its optical parameters. The relationships of electromagnetic theory are employed to describe the directional dependence of spectral properties. Numerical results establish that gray direction independent property analysis adequately predicts the general trends of real surface analysis. The results also establish that spectral and temperature dependence of surface properties influences radiant heat transfer to a greater degree than does directional dependence of properties. Property models which adequately account for the nongray character of engineering surfaces while neglecting directional dependence of properties can provide heat transfer results of acceptable engineering accuracy.

Fischer, W. D.↗
DOE OSTI2025

Ion Size Effects on the Thermodynamic, Kinetic, and Mechanical Properties during Ion Exchange in Solid-State Electrolytes

Ion exchange offers a pathway to impose residual compressive stresses to mitigate the electro-chemo-mechanical cracking of solid-state electrolytes such as lithium lanthanum zirconium oxide. This study uses a coupled multiscale framework (integrating density functional theory (DFT), molecular dynamics (MD), and continuum modeling) to examine how exchange ion size influences stress, diffusion, fracture toughness, and electronic properties. Larger isovalent ions (Na + , Ag + , K + ) were exchanged with Li + , with DFT confirming their preference for octahedral 96h sites and a linear relationship between ion size and chemical free expansion coefficient. MD simulations reveal stress and concentration effects on exchange ion diffusivity at elevated temperatures, with Na + and Ag + maintaining favorable mobility while K + showing concentration-dependent clustering. Continuum modeling predicts the range of fracture strength improvements and the required ion exchange concentration profile. It was shown that a 5% surface exchange concentration can induce ∼0.6 GPa of surface compressive stress using Na + and ∼1.0 GPa of surface compressive stress using Ag + . On the other hand, larger ion exchange species may penalize Li + diffusivity by increasing the activation volume and activation energy. Interestingly, Na + has a negligible penalty on Li-ion diffusivity. The room temperature Li + ion diffusivity is reduced by ∼40% with Ag + ion exchange. Electronic band structure analysis shows no size-dependent change in the bandgap, though Ag + introduces localized defect states near the valence band maximum. This study highlights ion size as a key factor in optimizing LLZO properties, offering a framework to improve the solid-state battery performance.

Jagad, Harsh D. [Brown Univ., Providence, RI (Unit↗
NASA NTRS1994

Interplanetary magnetic field dependency of stable Sun-aligned polar cap arcs

This is the first analysis, using a statistically significant data set, of the morphological dependence of the presence, orientation, and motion of stable sun-aligned polar cap arcs upon the vector interplanetary magnetic field (IMF). For the one winter season analyzed we had 1392 all-sky 630.0-nm images of 2-min resolution containing a total of 150 polar cap arcs, all with corresponding values of the IMF as measured by International Monitoring Platform (IMP) 8 or International Sun Earth Explorer (ISEE) 2. After demonstrating an unbiased data set with smooth normal distributions of events versus the dimensions of time, space, and IMF component, we examine IMF dependencies of the properties of the optical arcs. A well-defined dependence for B(sub z) is found for the presence/absence of stable Sun-aligned polar cap arcs. Consistent with previous statistical studies, the probability of observing polar cap aurora steadily increases for larger positive values of B(sub z), and linearly decreases when B(sub z) becomes more negative. The probability of observing Sun-aligned arcs within the polar cap is determined to vary sharply as a function of the arc location; arcs were observed 40% of the time on the dawnside and only 10% on the duskside. This implies an overall probability of at least 40% for the whole polar cap. 20% of the arcs were observed during 'southward IMF conditions,' but in fact under closer inspection were found to have been formed under northward IMF conditions; these 'residual' positive B(sub z) arcs ha d a delayed residence time in the polar cap of about what would be expected after a north to south transition of B(sub z). A firm dependence on B(sub y) is also found for both the orientation and the dawn-dusk direction of motion of the arcs. All the arcs are Sun-aligned to a first approximation, but present deviations from this orientation, depending primarily upon the location of the arc in corrected geomagnetic (CG) coordinates. The arcs populating the 06-12 and the 12-18 quadrants of the CG coordinate system point toward the cusp. The B(sub y) dependency of the arc alignment is consistent with a cusp displacement in local time according to the sign of B(sub y). We found that the arc direction of motion depended both on B(sub y) and the arc location within the polar cap. For a given value of B(sub y) two well-defined regions (or cells) exist. Within each cell the arcs move in the same direction toward the boundary between the cells. The arcs located in the duskside move dawnward; those in the dawnside move duskward. The relative size of these dusk and dawn regions (or cells) are controlled by the magnitude of B(sub y). This persistent dusk-dawn motion fo the polar cap arcs is interpreted in terms of newly open flux tubes entering the polar cap and exerting a displacement of the convective cells and the polar cap arcs that are embedded within them.

Valladares, C. E.↗
NASA NTRS1972

Analysis of oil lubricated, fluid film, thrust bearings with allowance for temperature dependent viscosity

A preliminary design study was performed to seek a fluid-film thrust bearing design intended to be part of a high-speed, hybrid (rolling element/fluid film) bearing configuration. The base line used is a design previously tested. To improve the accuracy of theoretical predictions of load capacity, flow rate, and friction power loss, an analytical procedure was developed to include curvature effects inherent in thrust bearings and to allow for the temperature rise in the fluid due to viscous heating. Also, a narrow-groove approximation in the treatment of the temperature field was formulated to apply the procedure to the Whipple thrust bearing. A comparative trade-off study was carried out assuming isothermal films; its results showed the shrouded-step design to be superior to the Whipple design for the intended application. An extensive parametric study was performed, employing isoviscous calculations, to determine the optimized design, which was subsequently recalculated allowing for temperature effects.

Pan, C. H. T.↗