SEARCH · Engineering Papers

Results for “partial correlation”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 235 records · Page 13

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Formation energy puzzle in intermetallic alloys: Random phase approximation fails to predict accurate formation energies

We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke- Ernzerhof (PBE) and the strongly constrained and appropriately normed (SCAN) meta-GGA. In addition, we utilized two nonlocal DFT functionals, the hybrid HSE06, and the state-of-the-art random phase approximation (RPA). The nonlocal functionals such as HSE06 and RPA yield accurate formation energies of binary alloys with completely-filled d-band metals, where semilocal functionals underperform. The accuracy at the nonlocal functionals is greatly reduced when a partially-filled d-band metal is present in an alloy, while PBE-GGA outperforms in these cases. We show that the accurate prediction of formation energies by any DFT method depends on its ability to predict the accurate electronic properties, e.g., valence d-band contribution to the density of states (DOS). The SCAN meta-GGA often corrects the PBE-DOS, however, it does not provide accurate formation energies compared to PBE. This is assumed to be due to the lack of proper error cancellation that should be expected due to the similar bulk nature of both alloys and their constituents, which may improve with the modification of meta-GGA ingredients. RPA yields too negative formation energies of alloys with partially-filled d-band metals. RPA results can be corrected by restoring the exchange-correlation kernel, thereby improving the short-range electron-electron correlation in metallic densities.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Above-ground net primary productivity in regenerating seasonally dry tropical forest: Contributions of rainfall, forest age and soil

Identifying factors controlling forest productivity is critical to understanding forest-climate change feedbacks, modelling vegetation dynamics and carbon finance schemes. However, little research has focused on productivity in regenerating tropical forests which are expanding in their fraction of global area have an order of magnitude larger carbon uptake rates relative to older forest. Here We examined above-ground net primary productivity (ANPP) and its components (wood production and litterfall) over 10 years in forest plots that vary in successional age, soil characteristics and species composition using band dendrometers and litterfall traps in regenerating seasonally dry tropical forests in northwestern Costa Rica. We show that the components of ANPP are differentially driven by age and annual rainfall and that local soil variation is important. Total ANPP was explained by a combination of age, annual rainfall and soil variation. Wood production comprised 35% of ANPP on average across sites and years, and was explained by annual rainfall but not forest age. Conversely, litterfall increased with forest age and soil fertility yet was not affected by annual rainfall. In this region, edaphic variability is highly correlated with plant community composition. Thus, variation in ecosystem processes explained by soil may also be partially explained by species composition. These results suggest that future changes in annual rainfall can alter the secondary forest carbon sink, but this effect will be buffered by the litterfall flux which varies little among years. In determining the long-term strength of the secondary forest carbon sink, both rainfall and forest age will be critical variables to track. We also conclude that detailed understanding of local site variation in soils and plant community may be required to accurately predict the impact of changing rainfall on forest carbon uptake. Synthesis. We show that in seasonally dry tropical forest, annual rainfall has a positive relationship with the growth of above-ground woody tissues of trees and that droughts lead to significant reductions in above-ground productivity. These results provide evidence for climate change—carbon cycle feedbacks in the seasonal tropics and highlight the value of longitudinal data on forest regeneration.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Metabolome patterns identify active dechlorination in bioaugmentation consortium SDC-9™

Ultra-high performance liquid chromatography–high-resolution mass spectrometry (UPHLC–HRMS) is used to discover and monitor single or sets of biomarkers informing about metabolic processes of interest. The technique can detect 1000’s of molecules (i.e., metabolites) in a single instrument run and provide a measurement of the global metabolome, which could be a fingerprint of activity. Despite the power of this approach, technical challenges have hindered the effective use of metabolomics to interrogate microbial communities implicated in the removal of priority contaminants. Herein, our efforts to circumvent these challenges and apply this emerging systems biology technique to microbiomes relevant for contaminant biodegradation will be discussed. Chlorinated ethenes impact many contaminated sites, and detoxification can be achieved by organohalide-respiring bacteria, a process currently assessed by quantitative gene-centric tools (e.g., quantitative PCR). This laboratory study monitored the metabolome of the SDC-9™ bioaugmentation consortium during cis-1,2-dichloroethene (cDCE) conversion to vinyl chloride (VC) and nontoxic ethene. Untargeted metabolomics using an UHPLC-Orbitrap mass spectrometer and performed on SDC-9™ cultures at different stages of the reductive dechlorination process detected ~10,000 spectral features per sample arising from water-soluble molecules with both known and unknown structures. Multivariate statistical techniques including partial least squares-discriminate analysis (PLSDA) identified patterns of measurable spectral features (peak patterns) that correlated with dechlorination (in)activity, and ANOVA analyses identified 18 potential biomarkers for this process. Statistical clustering of samples with these 18 features identified dechlorination activity more reliably than clustering of samples based only on chlorinated ethene concentration and Dhc 16S rRNA gene abundance data, highlighting the potential value of metabolomic workflows as an innovative site assessment and bioremediation monitoring tool.

environmental monitoring↗

NASA NTRS1979

The determination of atmospheric trace gases using the correlation interferometer technique

The theoretical feasibility inherent in the correlation interferometry technique is demonstrated. High signal to noise and increased information content in a given partial interferogram are attractive features of the technique. The separation of interfering gas species is overcome by a precise measurement program for spectral line parameters of methane and other species. There are optical, mechanical, and electronic difficulties with the interferometry hardware design. Flight data from Cessna 402 over southeastern Virginia during April 1978 yielded amplitude fluctuations that are explainable only as internal nonlinearities. Misalignment of the AGC/interferometer optical axis also contributed to a large error source in the flight data. It is concluded that no useful data on gas burdens was obtained from these flights.

Kindle, E. C.↗

NASA NTRS2004

Development of a Flexible Framework for Hypersonic Navier-Stoke Space Shuttle Orbiter Meshes

A flexible framework constructing block structured volume grids for hypersonic Navier-Strokes flow simulations was developed for the analysis of the Shuttle Orbiter Columbia. The development of the framework, which was partially basedon the requirements of the primary flow solvers used resulted in an ability to directly correlate solutions contributed by participating groups on a common surface mesh. A foundation was built through the assessment of differences between differnt solvers, which provided confidence for independent assessment of other damage scenarios by team members. The framework draws on the experience of NASA Langley and NASA Ames Research Centers in structured grid generation, and consists of a grid generation, and consist of a grid generation process implemented through a division of responsibilities. The nominal division of labor consisted of NASA Johnson Space Center coordinating the damage scenarios to be analyzed by the Aerothermodynamics Columbia Accident Investigation (ACAI) team, Ames developing the surface grids that described the computational volume about the Orbiter, and Langley improving grid quality of Ames generated data and constructing the final computational volume grids. Distributing the work among the participant in th ACAI team resulted in significantl less time required to construct complete meshes than possible by any individual participant. The approach demonstrated that the One-NASA grid generation team could sustain the demand of for five new meshes to explore new damage scenarios within an aggressive time-line.

Alter, Stephen J.↗

NASA NTRS1994

Effect of partially-clouded scenes on the determination of ozone

Differences in wavelength pair ozone values determined from Backscattered Ultraviolet (BUV) instrument measurements are directly correlated with scene reflectivity which, in turn, is a function of scene cloudiness. At low solar zenith angles (overhead sun), maximum discrepancies between pair values of 2 to 3 percent. These discrepancies are believed to be due to algorithmic behavior and imply a mean error in the final derived ozone of approximately 5 percent for cases of 50 percent reflectivity. Results using a new algorithm show a significant decrease in pair discrepancy and, therefore, in the error of the final derived ozone.

Seftor, C. J.↗

DOE OSTI2024

Weak-coupling theory of magic-angle twisted bilayer graphene

Strong correlations occur in magic-angle twisted bilayer graphene (MATBG) when the octet of flat moiré minibands centered on charge neutrality (CN) is partially occupied. The octet consists of a single valence band and a single conduction band for each of four degenerate spin-valley flavors. Motivated by the importance of Hartree electrostatic interactions in determining the filling-factor-dependent band structure, we use a time-dependent Hartree approximation to gain insight into electronic correlations. We find that the electronic compressibility is dominated by Hartree interactions, that paramagnetic states are stable over a range of density near CN, and that the dependence of energy on flavor polarization is strongly overestimated by mean-field theory. Published by the American Physical Society 2024

Materials Science↗

DOE OSTI2020

Compositional phase stability of correlated electron materials within DFT+DMFT

Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional theory plus dynamical mean-field theory (DFT+DMFT) formalism to address local correlations due to transition metal $\textit{d}$ electrons on compositional phase stability in the prototype rechargeable battery cathode material Li x CoO 2 , and detailed comparisons are made with the simpler DFT+$\textit{U}$ approach (i.e., the Hartree-Fock solution of the DMFT impurity problem). Local interactions are found to strongly impact the energetics of the band insulator LiCoO 2 , most significantly via the $E_g$ orbitals, which are partially occupied via hybridization with $\textit{O p}$ states. We find CoO 2 and Li 1/2 CoO 2 to be moderately correlated Fermi liquids with quasiparticle weights of 0.6–0.8 for the $T_{2g}$ states, which are most impacted by the interactions. Further, as compared to DFT+$\textit{U}$, DFT+DMFT considerably dampens the increase in total energy as $\textit{U}$ is increased, which indicates that dynamical correlations are important to describe this class of materials despite the relatively modest quasiparticle weights. Unlike DFT+$\textit{U}$, which can incorrectly drive Li x CoO 2 toward spurious phase separating or charge-ordered states, DFT+DMFT correctly captures the system's phase stability and does not exhibit a strong charge-ordering tendency. Most importantly, the error within DFT+$\textit{U}$ varies strongly as the composition changes, challenging the common practice of artificially tuning $\textit{U}$ within DFT+$\textit{U}$ to compensate the errors of Hartree-Fock. DFT+DMFT predicts the average intercalation voltage decreases relative to DFT, opposite to the result of DFT+$\textit{U}$, which would yield favorable agreement with experiment in conjunction with the overprediction of the voltage by the strongly constrained and appropriately normed DFT functional.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2013

NIR Imaging Spectroscopy of the Inner Few Arcseconds of NGC 4151 with OSIRIS at Keck

We present H- and K-band data from the inner arcsecond of the Seyfert 1.5 galaxy NGC 4151 obtained with the adaptive optics assisted near-infrared imaging field spectrograph OSIRIS at the Keck Observatory. The angular resolution is about a few parsecs on-site and thus competes easily with optical images taken previously with the Hubble Space Telescope. We present the morphology and dynamics of most species detected but focus on the morphology and dynamics of the narrow line region (as traced by emission of [FeII]λ1.644 μm), the interplay between plasma ejected from the nucleus (as traced by 21 cm continuum radio data) and hot H2 gas and characterize the detected nuclear HeIλ2.058 μm absorption feature as a narrow absorption line (NAL) phenomenon. Emission from the narrow line region (NLR) as traced by [FeII] reveals a biconical morphology and we compare the measured dynamics in the [FeII] emission line with models proposing acceleration of gas in the NLR and simple ejection of gas into the NLR. In the inner 2.5 arcseconds the acceleration model reveals a better fit to our data than the ejection model.We also see evidence that the jet very locally enhances emission in [FeII] at certain positions in our field-of-view such that we were able to distinct the kinematics of these clouds from clouds generally accelerated in the NLR. Further, the radio jet is aligned with the bicone surface rather than the bicone axis such that we assume that the jet is not the dominant mechanism responsible for driving the kinematics of clouds in the NLR. The hot H2 gas is thermal with a temperature of about 1700 K. We observe a remarkable correlation between individual H2 clouds at systemic velocity with the 21 cm continuum radio jet. We propose that the radio jet is at least partially embedded in the galactic disk of NGC 4151 such that deviations from a linear radio structure are invoked by interactions of jet plasma with H2 clouds that are moving into the path of the jet because of rotation of the galactic disk of NGC 4151. Additionally, we observe a correlation of the jet as traced by the radio data, with gas as traced in Brγ and H2, at velocities between systemic and +/- 200 km/s at several locations along the path of the jet. The HeIλ2.058 μm line in NGC 4151 appears in emission with a blueshifted absorption component from an outflow. The emission (absorption) component has a velocity offset of 10 km/s (-280 km/s) with a Gaussian (Lorentzian) full-width (half-width) at half maximum of 160 km/s (440 km/s). The absorption component remains spatially unresolved and its kinematic measures differ from that of UV resonance absorption lines. From the amount of absorption we derive a lower limit of the HeI 2S column density of 1 × 10(exp 14) cm−2 with a covering factor along the line-of-sight of C(sub los) approximately equal to 0.1.

K-band data↗

DOE OSTI2023

Bandwidth Control and Symmetry Breaking in a Mott‐Hubbard Correlated Metal

Abstract In Mott materials strong electron correlation yields a spectrum of complex electronic structures. Recent synthesis advancements open realistic opportunities for harnessing Mott physics to design transformative devices. However, a major bottleneck in realizing such devices remains the lack of control over the electron correlation strength. This stems from the complexity of the electronic structure, which often veils the basic mechanisms underlying the correlation strength. This study presents control of the correlation strength by tuning the degree of orbital overlap using picometer‐scale lattice engineering. This study illustrates how bandwidth control and concurrent symmetry breaking can govern the electronic structure of a correlated SrVO 3 model system. This study shows how tensile and compressive biaxial strain oppositely affect the SrVO 3 in‐plane and out‐of‐plane orbital occupancy, resulting in the partial alleviation of the orbital degeneracy. The spectral weight redistribution under strain is derived and explained, which illustrates how high tensile strain drives the system toward a Mott insulating state. Implementation of such concepts can push correlated electron phenomena closer toward new solid‐state devices and circuits. These findings therefore pave the way for understanding and controlling electron correlation in a broad range of functional materials, driving this powerful resource for novel electronics closer toward practical realization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1987

Inclusion of electron correlation for the target wave function in low- to intermediate-energy e-N2 scattering

In a recent calculation, an exact exchange method was developed for use in the partial-differential-equation approach to electron-molecule scattering and was applied to e-N2 scattering in the fixed-nuclei approximation with an adiabatic polarization potential at low energies (0-10 eV). Integrated elastic cross sections were calculated and found to be lower than experiment at energies both below and above the Pi(g) resonance. It was speculated at that time that improved experimental agreement could be obtained if a correlated target representation were used in place of the uncorrelated one. The present paper implements this suggestion and demonstrates the improved agreement. These calculations are also extended to higher energies (0-30 eV) so asd to include the Sigma(u) resonance. Some discrepancies among the experiments and between experiment and the various calculations at very low energy are noted.

Weatherford, C. A.↗

DOE OSTI2026

Symmetry, microscopy and spectroscopy signatures of altermagnetism

The recent discovery of altermagnetism was in part motivated by the research of compensated magnets towards highly scalable spintronic technologies. Simultaneously, altermagnetism shares the anisotropic higher-partial-wave nature of ordering with unconventional superfluid phases, which have been at the forefront of research for the past several decades. These examples illustrate the interest in altermagnetism from a broad range of science and technology perspectives. Here we review the symmetry, microscopy and spectroscopy signatures of altermagnetism. We describe the spontaneously broken and retained symmetries that delineate altermagnetism as a distinct phase of matter with d-, g- or i-wave compensated collinear spin ordering. In materials ranging from weakly interacting metals to strongly correlated insulators, the microscopic crystal-structure realizations of the altermagnetic symmetries feature a characteristic ferroic order of anisotropic higher-partial-wave components of atomic-scale spin densities. These symmetry and microscopy signatures of altermagnetism are directly reflected in spin-dependent electronic spectra and responses. Here, we review salient band-structure features originating from the altermagnetic ordering, and from its interplay with spin–orbit coupling and topological phenomena. Throughout, we compare altermagnetism with traditional ferromagnetism and Néel antiferromagnetism, and with magnetic phases with symmetry-protected compensated non-collinear spin orders. We accompany the theoretical discussions with references to relevant experiments.

Jungwirth, Tomas [Czech Academy of Sciences, Pragu↗

DOE OSTI2025

Ligand Hole Driven Metal–Insulator Transition Exemplified in a Layered Transition Metal Oxide

The interplay of cooperative Jahn–Teller (JT) distortions and charge-disproportionation (CD) with a strong electronic correlation in transition metal oxides leads to structural symmetry breaking. Both JT and CD often manifest in the form of significant modifications in electronic and structural properties such as band splitting, metal–insulator transitions (MIT), and enhanced electron lattice interactions. Notably, the charge-disproportionation is a key electronic feature that drives the MIT. Here, we demonstrate and quantify it using first-principles calculations combining density-functional theory, dynamical mean-field theory, and spin–lattice Monte Carlo simulations. Taking Ca 2 FeMnO 6 as a prototypical example of a correlated oxide, our ab initio study shows that MIT in Ca 2 FeMnO 6 arises from the partial localization of oxygen ligand holes at alternate Fe sites that control both charge and magnetic ordering. Interestingly, the band gap was found to be fundamentally controlled by the strength of the charge-transfer energy and not by the Mott–Hubbard interactions. The novel physics and insights presented in this work reveal promising routes for tuning the electronic functionality in transition-metal oxides.

36 MATERIALS SCIENCE↗

DOE OSTI2022

In-flight polarization angle calibration for LiteBIRD: blind challenge and cosmological implications

We present a demonstration of the in-flight polarization angle calibration for the JAXA/ISAS second strategic large class mission, LiteBIRD, and estimate its impact on the measurement of the tensor-to-scalar ratio parameter, r, using simulated data. We generate a set of simulated sky maps with CMB and polarized foreground emission, and inject instrumental noise and polarization angle offsets to the 22 (partially overlapping) LiteBIRD frequency channels. Our in-flight angle calibration relies on nulling the EB cross correlation of the polarized signal in each channel. This calibration step has been carried out by two independent groups with a blind analysis, allowing an accuracy of the order of a few arc-minutes to be reached on the estimate of the angle offsets. Both the corrected and uncorrected multi-frequency maps are propagated through the foreground cleaning step, with the goal of computing clean CMB maps. We employ two component separation algorithms, the Bayesian-Separation of Components and Residuals Estimate Tool (B-SeCRET), and the Needlet Internal Linear Combination (NILC). We find that the recovered CMB maps obtained with algorithms that do not make any assumptions about the foreground properties, such as NILC, are only mildly affected by the angle miscalibration. However, polarization angle offsets strongly bias results obtained with the parametric fitting method. Once the miscalibration angles are corrected by EB nulling prior to the component separation, both component separation algorithms result in an unbiased estimation of the r parameter. While this work is motivated by the conceptual design study for LiteBIRD, its framework can be broadly applied to any CMB polarization experiment. In particular, the combination of simulation plus blind analysis provides a robust forecast by taking into account not only detector sensitivity but also systematic effects.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Fermionic systems for quantum information people

The operator algebra of fermionic modes is isomorphic to that of qubits, the difference between them is twofold: the embedding of subalgebras corresponding to mode subsets and multiqubit subsystems on the one hand, and the parity superselection in the fermionic case on the other. We discuss these two fundamental differences extensively, and illustrate these through the Jordan–Wigner representation in a coherent, self-contained, pedagogical way, from the point of view of quantum information theory. Our perspective leads us to develop useful new tools for the treatment of fermionic systems, such as the fermionic (quasi-)tensor product, fermionic canonical embedding, fermionic partial trace, fermionic products of maps and fermionic embeddings of maps. We formulate these by direct, easily applicable formulas, without mode permutations, for arbitrary partitionings of the modes. It is also shown that fermionic reduced states can be calculated by the fermionic partial trace, containing the proper phase factors. We also consider variants of the notions of fermionic mode correlation and entanglement, which can be endowed with the usual, local operation based motivation, if the parity superselection rule is imposed. We also elucidate some other fundamental points, related to joint map extensions, which make the parity superselection inevitable in the description of fermionic systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Two-Dimensional Moiré Polaronic Electron Crystals

Two-dimensional moiré materials have emerged as the most versatile platform for realizing quantum phases of electrons. Here, we explore the stability origins of correlated states in WSe 2 /WS 2 moiré superlattices. We find that ultrafast electronic excitation leads to partial melting of the Mott states on timescales 5 times longer than predictions from the charge hopping integrals and that the melting rates are thermally activated, with activation energies of 1⁢8±3 and 1⁢3±2 meV for the one- and two-hole Mott states, respectively, suggesting significant electron-phonon coupling. A density functional theory calculation of the one-hole Mott state confirms polaron formation and yields a hole-polaron binding energy of 16 meV. These findings reveal a close interplay of electron-electron and electron-phonon interactions in stabilizing the polaronic Mott insulators at transition metal dichalcogenide moiré interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1974

Equilibration temperatures in enstatite chondrites

Equilibration temperatures for enstatite chondrites are calculated using a method suggested by Larimer (1968). The temperatures range from 640 to 840 C. The method yields temperatures which, in principle, are correct on a relative scale, but the absolute error may be as large as 150 C. There is a good correlation between the calculated temperatures and petrologic type as well as other mineralogic characteristics and bulk composition. Partial pressures of sulfur and oxygen at the time of equilibration ranged from about 10 to the minus 8th to 10 to the minus 12th atm and from about 10 to the minus 28th to 10 to the minus 37th atm, respectively.

Larimer, J. W.↗

NASA NTRS1992

A PC-based collapse factor analysis for high pressure cryogenic systems

A collapse factor simulation computer program, suitable for use on personal computers, for supercritical cryogen system pressurization is examined. The available literature is previewed, individual component models are developed, and the overall simulation program logic is examined. Extensive use is made of existing thermodynamic and transport property evaluation packages. Heat transfer is estimated using natural convection correlations, and transient wall heat conduction is considered. Examples of the simulation are demonstrated for two facilities. Partial validation is achieved by comparing the simulation output with data from an existing test facility. Preliminary results indicate that the collapse factors will seldom exceed 1.15 during supercritical operation of high-pressure cryogenic systems. Recommendations for improvements in the component models and the simulation are made.

Hodge, B. K.↗