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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Quantifying long-term seasonal and regional impacts of North American fire activity on continental boundary layer aerosols and cloud condensation nuclei

An intimate knowledge of aerosol transport is essential in reducing the uncertainty of the impacts of aerosols on cloud development. Datasets from the U. S. Department of Energy (DOE) Atmospheric Radiation Measurement platform in the Southern Great Plains region (ARM-SGP) and the NASA Modern-Era Retrospective Analysis for Research and Applications, version 2 (MERRA-2) showed seasonal increases in aerosol loading and total carbon concentration during the spring and summer months (2008-2016) which was attributed to fire activity and smoke transport within North America. The monthly mean MERRA-2 surface carbonaceous aerosol mass concentration and ARM-SGP total carbon products were strongly correlated (R=0.82, p<0.01) along with a moderate correlation with the ARM-SGP cloud condensation nuclei (N CCN ) product (0.5, p~0.1). The monthly mean ARM-SGP total carbon and N CCN products were strongly correlated (0.7, p~0.01). An additional product denoting fire number and coverage taken from the National Interagency Fire Center (NIFC) showed a moderate correlation with the MERRA-2 carbonaceous product (0.45, p<0.01) during the 1981-2016 warm season months (March-September). With respect to meteorological conditions, the correlation between the NIFC fire product and MERRA-2 850 hPa isobaric height anomalies was lower (0.26, p~0.13) due to the variability in the frequency, intensity, and number of fires in North America. An observed increase in the isobaric height anomaly during the past decade may lead to frequent synoptic ridging and drier conditions with more fires, thereby potentially impacting cloud/precipitation processes and decreasing air quality.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1994

Relationship of ozone and carbon monoxide over North America

Observations at sites in eastern North America show a strong correlation between O3 and CO concentrations in summer, with a consistent slope DeltaO3/DeltaCO approximately = 0.3. Observations in the aged Denver plume at Niwot Ridge, Colorado, also show a strong correlation but with DeltaO3/DeltaCO = 0.15. These data offer a sensitive test for evaluating the ability of photochemical models to simulate production of O3 over North America and its export to the global atmosphere. Application to the Harvard/Goddard Institute for Space Studies three-dimensional, continental-scale model shows that the model gives a good simulation of the observed O3-CO correlations and of the associated DeltaO3/DeltaCO. This successful simulation lends support to model estimates of 6 Gmol/d for the net O3 production in the U.S. boundary layer in summer (corresponding to a net O3 production efficiency of 5.5, which is the number of O3 molecules produced per molecule of NOx consumed) and 70% for the fraction of the net production that is exported to the global atmosphere. Export of U.S. pollution appears to make a significant contribution to total tropospheric O3 over the northern hemisphere in summer. Simple interpretation of observed DeltaO3/DeltaCO as an O3/CO anthropogenic enhancement ratio is shown to underestimate substantially anthropogenic O3 production, because O3 and CO concentrations are negatively correlated in the absence of photochemistry. It is also shown that concurrent observations of DeltaO3/DeltaCO and DeltaO3/Delta(NO(y)-NO(x)) ratios can be used to impose lower and upper limits on the net O3 production efficiency.

Chin, Mian↗
NASA NTRS2005

How to Distinguish Neutron Star and Black Hole X-ray Binaries? Spectral Index and Quasi-Periodic Oscillation Frequency Correlation

Recent studies have revealed strong correlations between 1-10 Hz frequencies of quasiperiodic oscillations (QPOs) and the spectral power law index of several Black Hole (BH) candidate sources when seen in the low/hard state, the steep power-law (soft) state, and in transition between these states. In the soft state these index-QPO frequency correlations show a saturation of the photon index GAMMA approximately equal to 2.7 at high values of the low frequency nu(sub L). This saturation effect was previously identified as a black hole signature. In this paper we argue that this saturation does not occur, at least for one neutron star (NS) source 4U 1728-34, for which the index GAMMA monotonically increases with nu(sub L) to the values of 6 and higher. We base this conclusion on our analysis of approximately 1.5 Msec of RXTE archival data for 4U 1728-34. We reveal the spectral evolution of the Comptonized blackbody spectra when the source transitions from the hard to soft states. The hard state spectrum is a typical thermal Comptonization spectrum of the soft photons which originate in the disk and the NS outer photospheric layers. The hard state photon index is GAMMA approximately 2. The soft state spectrum consists of two blackbody components which are only slightly Comptonized. Thus we can claim (as expected from theory) that in NS sources thermal equilibrium is established for the soft state. To the contrary in BH sources, the equilibrium is never established due to the presence of the BH horizon. The emergent BH spectrum, even in the high/soft state, has a power law component. We also identify the low QPO frequency nu(sub L) as a fundamental frequency of the quasi-spherical component of the transition layer (presumably related to the corona and the NS and disk magnetic closed field lines). The lower frequency nu(sub SL) is identified as the frequency of oscillations of a quasi-cylindrical configuration of the TL (presumably related to the NS and disk magnetic open field lines). We also show that the presence of Fe K(sub alpha), emission-line strengths, QPOs, and the link between them does not depend on radio flux in 4U 1728-34.

Titarchuk, Lev↗
DOE OSTI2025

A quantum eigenvalue solver based on tensor networks

Electronic ground states are of central importance in chemical simulations, but have remained beyond the reach of efficient classical algorithms except in cases of weak electron correlation or one-dimensional spatial geometry. We introduce a hybrid quantum-classical eigenvalue solver that constructs a wavefunction ansatz from a linear combination of matrix product states in rotated orbital bases, enabling the characterization of strongly correlated ground states with arbitrary spatial geometry. The energy is converged via a gradient-free generalized sweep algorithm based on quantum subspace diagonalization, with a potentially exponential speedup in the off-diagonal matrix element contractions upon translation into compact quantum circuits of linear depth in the number of qubits. Chemical accuracy is attained in numerical experiments for both a stretched water molecule and an octahedral arrangement of hydrogen atoms, achieving substantially better correlation energies compared to a unitary coupled-cluster benchmark, with orders of magnitude reductions in quantum resource estimates and a surprisingly high tolerance to shot noise. This proof-of-concept study suggests a promising new avenue for scaling up simulations of strongly correlated chemical systems on near-term quantum hardware.

chemistry↗
NASA NTRS2022

Re-Evaluation of Low Cloud Amount Relationships With Lower-Tropospheric Stability and Estimated Inversion Strength

Lower-tropospheric stability (LTS) and estimated inversion strength (EIS) have a widely accepted relationship with low cloud amount and are key observational foundations for understanding and modeling low-level stratiform clouds. Using the updated surface-based and satellite cloud data, we find that low cloud amount is not as strongly correlated with LTS, and not as sensitive to LTS, as established in the past. EIS does not provide a stronger correlation with low cloud amount than LTS over all eight regions (including the midlatitudes). Further analyzing the relationships between LTS and EIS with different types of low clouds, we find that there is a strong correlation of LTS and EIS with stratocumulus only. This explains the weaker correlation of low cloud fraction (including cumulus, stratocumulus, and stratus) to both LTS and EIS. These results also suggest the need to re-evaluate these relationships in Earth system models. Plain Language Summary: Low-level clouds play an important role in the global radiation budget. Low cloud amount has two established linear relationships with lower-tropospheric stability (LTS) and estimated inversion strength (ETS). These two relationships are re-evaluated here using three separate observational cloud and two reanalysis datasets for three distinct but overlapping time periods. The analysis shows that the strength of the LTS and ETS relationships with low cloud amount varies, depending on the cloud data used. They have a strong relationship with stratocumulus cloud amount only.

Lauren Cutler↗
DOE OSTI2023

Frustration- and doping-induced magnetism in a Fermi–Hubbard simulator

Geometrical frustration in strongly correlated systems can give rise to a plethora of novel ordered states and intriguing magnetic phases, such as quantum spin liquids. Promising candidate materials for such phases can be described by the Hubbard model on an anisotropic triangular lattice, a paradigmatic model capturing the interplay between strong correlations and magnetic frustration. However, the fate of frustrated magnetism in the presence of itinerant dopants remains unclear, as well as its connection to the doped phases of the square Hubbard model. Here we investigate the local spin order of a Hubbard model with controllable frustration and doping, using ultracold fermions in anisotropic optical lattices continuously tunable from a square to a triangular geometry. At half-filling and strong interactions U/t ≈ 9, we observe at the single-site level how frustration reduces the range of magnetic correlations and drives a transition from a collinear Néel antiferromagnet to a short-range correlated 120° spiral phase. Away from half-filling, the triangular limit shows enhanced antiferromagnetic correlations on the hole-doped side and a reversal to ferromagnetic correlations at particle dopings above 20%, hinting at the role of kinetic magnetism in frustrated systems. Furthermore, this work paves the way towards exploring possible chiral ordered or superconducting phases in triangular lattices and realizing t–t' square lattice Hubbard models that may be essential to describe superconductivity in cuprate materials.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2022

Climate Drivers of Global Wildfire Burned Area

Wildfire is an integral part of the Earth system, but at the same time it can pose serious threats to human society and to certain types of terrestrial ecosystems. Meteorological conditions are a key driver of wildfire activity and extent, which led to the emergence of the use of fire danger indices that depend solely on weather conditions. The Canadian Fire Weather Index (FWI) is a widely used fire danger index of this kind. Here, we evaluate how well the FWI, its components, and the climate variables from which it is derived, correlate with observation-based burned area (BA) for a variety of world regions. We use a novel technique, according to which monthly BA are grouped by size for each Global Fire Emissions Database (GFED) pyrographic region. We find strong correlations of BA anomalies with the FWI anomalies, as well as with the underlying deviations from their climatologies for the four climate variables from which FWI is estimated, namely, temperature, relative humidity, precipitation, and wind. We quantify the relative sensitivity of the observed BA to each of the four climate variables, finding that this relationship strongly depends on the pyrographic region and land type. Our results indicate that the BA anomalies strongly correlate with FWI anomalies at a GFED region scale, compared to the strength of the correlation with individual climate variables. Additionally, among the individual climate variables that comprise the FWI, relative humidity and temperature are the most influential factors that affect the observed BA. Our results support the use of the composite fire danger index FWI, as well as its sub-indices, the Build-Up Index (BUI) and the Initial Spread Index (ISI), comparing to single climate variables, since they are found to correlate better with the observed forest or non-forest BA, for the most regions across the globe.

Wildfire↗
NASA NTRS1994

H II regions and the abundance properties of spiral galaxies

We investigate the relationships between the characteristic oxygen abundance, the radial abundance gradient, and the macroscopic properties of spiral galaxies by examining the properties of individual H II regions within those galaxies. Our observations of the line flux ratio (O II) lambda lambda 3726, 3729 + (O III) lambda lambda 4959, 5007)/H beta for 159 H II regions in 14 spiral galaxies are combined with published data to provide a sample of 39 disk galaxies for which (O II) + (O III)/H beta has been measured for at least five H II regions. We find that the characteristic gas-phase abundances and luminosities of spiral galaxies are strongly correlated. This relationship maps almost directly onto the luminosity-metallicity relationship of irregular galaxies and is also quite similar to that found for elliptical and dwarf spheroidal galaxies. Within our sample of spirals, a strong correlation between characteristic abundance and Hubble type also exists. The correlation between luminosity and Hubble type complicates the issue, but we discuss several interpretations of the correlations. The relationship between circular velocity and characteristic abundance is also discussed. We find that the slopes of the radial abundance gradients, when expressed in units of dex/isophotal radius, do not significantly correlate with either luminosity or Hubble type. However, the hypothesis that both early and very late type spirals have shallower gradients than intermediate spirals is consistent with the data. We find suggestive evidence that the presence of a bar induces a flatter gradient and also briefly discuss whether abundance gradients are exponential, as is usually assumed. We investigate the properties of individual H II regions in a subset of 42 regions for which we have spectra that cover almost the entire spectral range from 3500 to 9800 A. We use those data to estimate the densitites and ionizing spectra within the H II regions. We confirm that the ionizing spectrum hardens with increasing radius and decreasing abundance. We find no correlation between the ionization parameter and either radius or abundance, but this may be due to significant scatter introduced by the simple conversion of line ratios to ionization parameter.

Zaritsky, Dennis↗
NASA NTRS2001

Structure and Variability of Water Vapor in the Upper Troposphere and Lower Stratosphere

Upper-tropospheric humidity (UTH) has been synoptically mapped via an algorithm that rejects small-scale undersampled variance, which is intrinsic to asymptotic measurements of water vapor, cloud, and other convective properties. Mapped distributions of UTH have been used, jointly with high-resolution Global Cloud Imagery (GCI), to study how the upper troposphere is humidified. The time-mean distribution of UTH is spatially correlated to the time-mean distribution of cold cloud fraction (eta)(sub c) (T < than 230 K). Regions of large UTH coincide with regions of large eta(sub c), which mark deep convection. They also coincide with regions of reduced vertical stability, in which the vertical gradient of theta is weakened by convective mixing. Coldest cloud cover is attended convective overshoots above the local tropopause, which is simultaneously coldest and highest. Together, these features reflect the upper-troposphere being ventilated by convection, which mixes in moist air from lower levels. Histograms of UTH and eta(sub c) have been applied to construct the joint probability density function, which quantifies the relationship between these properties. The expected value of UTH in convective regions is strongly correlated to the expected value of eta(sub c). In ensembles of asymptotic samples, the correlation between epsilon[UTH] and epsilon[eta(sub c)] exceeds 0.80. As these expectations reflect the most likely values, the strong correlation between epsilon[UTH] and epsilon[eta(sub c)] indicates that the large-scale organization of UTH is strongly shaped by convective pumping of moisture from lower levels. The same relationship holds for unsteady fields - even though, instantaneously, those fields are comprised almost entirely of small-scale convective structure. The spatial autocorrelation of UTH, constructed at high resolution from overpass data along ascending and descending tracks of the orbit, is limited to only a couple of degrees in the horizontal. This mirrors the spatial autocorrelation of eta(sub c), which likewise operates coherently on short scales. The short correlation scale of UTH, which reflects the scale of individual convective systems, is comparable to the spacing of retrievals from MLS. These scales are undersampled in the asynoptic measurements. Despite their prevalence, the mapping algorithm described above successfully recovers synoptic behavior operating coherently on large scales. It reveals eastward migration of anomalous UTH from the Indian ocean to the central Pacific, in association with the modulation of convection by the Madden-Julian oscillation. Additional information is contained in the original extended abstract.

Salby, Murry L.↗
DOE OSTI2022

Oxygen–Chlorine Chemisorption Scaling for Seawater Electrolysis on Transition Metals: The Role of Redox

To clarify what controls species oxidation selectivity in seawater electrolysis, density functional theory (DFT) is used to identify chemisorption enthalpy trends and scaling relations for the simplest relevant adsorbates (O, Cl, and H) on relevant surfaces of 3d transition metals, as well as Pd and Pt, in face-centered-cubic and, if different, their ground-state crystal structures. Approximations are tested for electron exchange-correlation (XC) and van der Waals interactions to assess their ability to reproduce experimental adsorption enthalpies of H and O on Pt(111). The vdW-uncorrected generalized gradient approximation to XC of Perdew, Burke, and Ernzerhof (PBE) agrees most closely with experiments. Using DFT-PBE thereafter, it is determined that the O chemisorption enthalpy on this wide range of transition-metal surfaces is proportional to the sum of first and second atomic ionization energies, akin to a Born–Haber cycle for a redox reaction, indicating that metal redox activity controls O chemisorption strength. Then it is shown that the O and Cl chemisorption enthalpies are strongly correlated, suggesting that the transition metals considered will oxidize unselectively water and Cl – . This strong correlation appears also for crystal reduction potentials of binary oxides and chlorides, indicating a fundamental challenge for future seawater electrode materials design.

08 HYDROGEN↗
NASA NTRS2012

Satellite-based Assessment of Climate Controls on US Burned Area

Climate regulates fire activity through the buildup and drying of fuels and the conditions for fire ignition and spread. Understanding the dynamics of contemporary climate-fire relationships at national and sub-national scales is critical to assess the likelihood of changes in future fire activity and the potential options for mitigation and adaptation. Here, we conducted the first national assessment of climate controls on US fire activity using two satellite-based estimates of monthly burned area (BA), the Global Fire Emissions Database (GFED, 1997 2010) and Monitoring Trends in Burn Severity (MTBS, 1984 2009) BA products. For each US National Climate Assessment (NCA) region, we analyzed the relationships between monthly BA and potential evaporation (PE) derived from reanalysis climate data at 0.5 resolution. US fire activity increased over the past 25 yr, with statistically significant increases in MTBS BA for entire US and the Southeast and Southwest NCA regions. Monthly PE was strongly correlated with US fire activity, yet the climate driver of PE varied regionally. Fire season temperature and shortwave radiation were the primary controls on PE and fire activity in the Alaska, while water deficit (precipitation PE) was strongly correlated with fire activity in the Plains regions and Northwest US. BA and precipitation anomalies were negatively correlated in all regions, although fuel-limited ecosystems in the Southern Plains and Southwest exhibited positive correlations with longer lead times (6 12 months). Fire season PE in creased from the 1980s 2000s, enhancing climate-driven fire risk in the southern and western US where PE-BA correlations were strongest. Spatial and temporal patterns of increasing fire season PE and BA during the 1990s 2000s highlight the potential sensitivity of US fire activity to climate change in coming decades. However, climatefire relationships at the national scale are complex, based on the diversity of fire types, ecosystems, and ignition sources within each NCA region. Changes in the seasonality or magnitude of climate anomalies are therefore unlikely to result in uniform changes in US fire activity.

Morton, D. C.↗
DOE OSTI2022

Plant-Soil Relationships Influence Observed Trends Between Manganese and Carbon Across Biomes

Manganese (Mn) is an essential plant micronutrient that plays a critical role in the litter decomposition by oxidizing and degrading complex organic molecules. Previous studies report a negative correlation between Mn concentrations and carbon (C) storage in organic horizons and suggest that high Mn concentrations in leaf litter reduce soil C storage in forest ecosystems, presumably by stimulating the oxidation of lignin by fungal enzymes. Yet, the relationship between Mn and C in the litter layer and organic soil remains poorly understood and restricted to a few biomes, hampering our ability to improve mechanistic understanding of soil C accumulation. Here, to examine plant-soil interactions that underlie observed relationships between Mn and C across a wide range of biomes, we extracted biogeochemical data reported for plants and soils from the National Ecological Observatory Network (NEON) database. We found that increased C and nitrogen (N) storage in organic horizons were associated with declines in Mn concentrations across diverse ecosystems at the continental scale, and this relationship was associated with the degree of organic matter decomposition (i.e., O i , O e , and O a ). Carbon and N stocks were more strongly correlated with Mn than with climatic variables (i.e., temperature and precipitation). Foliar Mn was strongly correlated with foliar lignin, and both these parameters increased with a decrease in soil pH, indicating links between soil pH, foliar chemistry, and litter decomposability. Our observations suggest that increased Mn bioavailability and accumulation in foliage under moderately acidic soil conditions support fungal decomposition of lignin-rich litter and contributes to lower soil C stocks.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Nonperturbative study of bulk photovoltaic effect enhanced by an optically induced phase transition

Solid systems with strong correlations and interactions under light illumination have the potential for exhibiting interesting bulk photovoltaic behavior in the non-perturbative regime, which has remained largely unexplored in the past theoretical studies. We investigate the bulk photovoltaic response of a perovskite manganite with strongly coupled electron-spin-lattice dynamics, using real-time simulations performed with a tight-binding model. The transient changes in the band structure and the photoinduced phase transitions, emerging from spin and phonon dynamics, result in a nonlinear current versus intensity behavior beyond the perturbative limit. The current rises sharply across a photoinduced magnetic phase transition, which later saturates at higher light intensities due to excited phonon and spin modes. The predicted peak photoresponsivity is orders of magnitude higher than other known ferroelectric oxides such as BiFeO$_3$. We disentangle phonon-and spin-assisted components to the ballistic photocurrent, showing that they are comparable in magnitude. Our results illustrate a promising alternative way for controlling and optimizing the bulk photovoltaic response through the photoinduced phase transitions in strongly-correlated systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Ground and excited states of even-numbered Hubbard ring at half-filling: comparison of the extended Gutzwiller approach with exact diagonalization

It remains a great challenge in condensed matter physics to develop a method to treat strongly correlated many-body systems with balanced accuracy and efficiency. We introduce an extended Gutzwiller (EG) method incorporating a manifold technique, which builds an effective manifold of the many-body Hilbert space, to describe the ground- and excited-state properties of strongly correlated electrons. Here we systematically apply an EG projector onto the ground and excited states of a non-interacting system. Diagonalization of the true Hamiltonian within the manifold formed by the resulting EG wavefunctions gives the approximate ground and excited states of the correlated system. To validate this technique, we implement it on even-numbered fermionic Hubbard rings at half-filling with periodic boundary conditions, and compare the results with the exact diagonalization (ED) method. The EG method is capable of generating high-quality ground and low-lying excited state wavefunctions, as evidenced by the high overlaps of wavefunctions between the EG and ED methods. Favorable comparisons are also achieved for other quantities including the total energy, the double occupancy, the total spin and the staggered magnetization. With the capability of accessing the excited states, the EG method can capture the essential features of the one-electron removal spectral function that contains contributions from states deep in the excited spectrum. Finally, we provide an outlook on the application of this method on large extended systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Energy Frontier Research Centers: Center for the Computational Design of Functional Layered Materials (CCDM) August 1, 2014 - July 31, 2018; Center for Complex Materials from First Principles (CCM) August 1, 2018 - July 31, 2021 (Final Report)

The mission of the DOE Energy Frontier Research Centers CCDM (2014-2018) and CCM (2018-2021) was to theoretically develop, computationally apply, and experimentally validate electronic structure methods for all materials, with a focus on the complex materials, especially layered and two-dimensional materials, strongly-correlated materials, and liquid water. This was achieved by over 200 published journal articles authored by about 17 senior investigators from physics and chemistry and from theory, computation, and experiment, plus their collaborators. In particular, the Centers confirmed the predictive power of the SCAN (strongly constrained and appropriately normed) density functional, which was constructed to satisfy 17 known exact constraints and several appropriate norms. Without being fitted to real bonded systems, and at a modest computational cost, SCAN correctly predicted covalent, ionic, metallic, hydrogen, and van der Waals bonds in many challenging materials. SCAN gave an improved description of defects in semiconductors, surface properties of metals, seven phases of ice, liquid water, liquid and supercooled silicon, subtle structural distortions in ferroelectrics, formation energies and structural predictions for solids, and critical pressures for structural phase transitions. Perhaps most remarkably, SCAN correctly described some strongly-correlated materials that were previously believed to be beyond the reach of density-functional approximations. SCAN is the only density functional that correctly predicts the band gap closing under chemical doping of the cuprate high-temperature superconducting materials. SCAN also predicts a landscape of competing stripe and magnetic phases in the cuprates. For some materials with some codes, SCAN has convergence problems that are greatly reduced by the CCM-developed r 2 SCAN, without loss of accuracy or rigor. SCAN and r 2 SCAN still make some self-interaction error, which is greatly reduced by the CCDM/ CCM-developed local orbital scaling correction (LOSC). These Centers further proved that the fundamental energy gaps of a solid from an orbital energy difference and from total energy differences are the same for a large class of generalized Kohn-Sham (GKS) functionals, including SCAN and standard hybrid functionals, and that symmetry breaking arises when a dynamic density fluctuation drops to zero frequency. The Centers identified new mechanisms for catalysis in layered materials with ions intercalated between the layers, investigated charge density waves both in model systems and in real layered materials, studied changes of band gap with the number of layers, and explored topological ultrathin films, bent nanoribbons, and defects.

08 HYDROGEN↗
NASA NTRS2006

Pyroxenes in Martian meteorites as petrogenetic indicators

Pyroxenes in Martian meteorites are important recorders of petrogenetic processes. Understanding the details of pyroxene major and minor element compositional variations can provide important insights into those processes. A combination of careful petrographic analysis of natural samples and experimental crystallization studies can lead to better understanding of the processes that gave rise to these samples on Mars. In addition, experimentally determined major, minor and trace element partition coefficients are important for using natural pyroxenes to estimate the compositions of the melts from which they crystallized and the oxidation conditions that prevailed during crystallization. We will report on minor element (Al, Ti, Cr) zoning in nakhlite pyroxenes and in synthetic pyroxenes that we have grown for the purposes of determining pyroxene/melt partition coefficients for Sr and REE. The natural pyroxenes have patchy Al zoning that, by analogy with our experimental pyroxenes, we interpret as sector zoning. The irregular patchy nature of the zoning is probably the result of the vagaries of growth kinetics and local environment during crystal growth. More slowly cooled nakhlites have the most distinct bimodal zoning, with one mode having Al2O3 around 0.5-0.6 wt%, and the other around 0.9 %. Average Al content increases with increasing cooling rate. This feature is puzzling, since the cumulus pyroxenes were almost certainly present at the time of eruption. Al and Ti are strongly correlated, but Cr is completely decoupled from those elements. The synthetic pyroxenes are distinctly sector zoned in Al and Ti, and the sector-to-sector variation in Al within a single crystal has important effects on trace element partition coefficients. Trivalent REE are strongly correlated with Al, while divalent elements (Sr, Eu+2) show a significantly weaker correlation. For example, as the Al2O3 content varies from 0.3 to 0.6 wt % from one sector to another, D(Gd) increases by approx.80% while D(Sr) and D(Eu) only increase by 20-30% at oxygen fugacities near IW. The different Al dependency of D for trivalent REE vs. divalent Eu and Sr considerably complicates the calibration of the Eu oxybarometer.

McKay, Gordon↗
NASA NTRS2011

The Crucial Role of Error Correlation for Uncertainty Modeling of CFD-Based Aerodynamics Increments

The Ares I ascent aerodynamics database for Design Cycle 3 (DAC-3) was built from wind-tunnel test results and CFD solutions. The wind tunnel results were used to build the baseline response surfaces for wind-tunnel Reynolds numbers at power-off conditions. The CFD solutions were used to build increments to account for Reynolds number effects. We calculate the validation errors for the primary CFD code results at wind tunnel Reynolds number power-off conditions and would like to be able to use those errors to predict the validation errors for the CFD increments. However, the validation errors are large compared to the increments. We suggest a way forward that is consistent with common practice in wind tunnel testing which is to assume that systematic errors in the measurement process and/or the environment will subtract out when increments are calculated, thus making increments more reliable with smaller uncertainty than absolute values of the aerodynamic coefficients. A similar practice has arisen for the use of CFD to generate aerodynamic database increments. The basis of this practice is the assumption of strong correlation of the systematic errors inherent in each of the results used to generate an increment. The assumption of strong correlation is the inferential link between the observed validation uncertainties at wind-tunnel Reynolds numbers and the uncertainties to be predicted for flight. In this paper, we suggest a way to estimate the correlation coefficient and demonstrate the approach using code-to-code differences that were obtained for quality control purposes during the Ares I CFD campaign. Finally, since we can expect the increments to be relatively small compared to the baseline response surface and to be typically of the order of the baseline uncertainty, we find that it is necessary to be able to show that the correlation coefficients are close to unity to avoid overinflating the overall database uncertainty with the addition of the increments.

Hemsch, Michael J.↗
DOE OSTI2021

Role of Surface Termination in the Metal–Insulator Transition of V 2 O 3 (0001) Ultrathin Films

Surface termination is known to play an important role in determining the physical properties of materials. It is crucial to know how surface termination affects the metal–insulator transition (MIT) of V 2 O 3 films for both fundamental understanding and its applications. By changing growth parameters, we achieved a variety of surface terminations in V 2 O 3 films that are characterized by low-energy electron diffraction (LEED) and photoemission spectroscopy techniques. Depending upon the terminations, our results show that MIT can be partially or fully suppressed near the surface region due to the different fillings of the electrons at the surface and subsurface layers and the change of screening length compared to the bulk. Across MIT, a strong redistribution of spectral weight and its transfer from a high-to-low-binding energy regime is observed in a wide energy scale. Our results show that the total spectral weight in the low-energy regime is not conserved across MIT, indicating a breakdown of the “sum rules of spectral weight”, signature of a strongly correlated system. Such a change in spectral weight is possibly linked to the change in hybridization, lattice volume (i.e., effective carrier density), and the spin degree of freedom in the system that occurs across MIT. We find that MIT in this system is strongly correlation-driven, where the electron–electron interactions play a pivotal role. Furthermore, our results provide better insight into the understanding of the electronic structure of strongly correlated systems and highlight the importance of accounting for surface effects during interpretation of the physical property data mainly using surface-sensitive probes, such as surface resistivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗