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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 55 records · Page 3
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Improving Structural Test and Analysis Correlation Using Digital Image Correlation Boundary Measurements

Simplified idealizations, such as clamped or simply supported, are commonly used as support boundary conditions in modeling and analysis of tested aerospace structures. However, these simplifications are not always appropriate and characterization of the response of non-rigid boundaries is often required to improve test and analysis correlation. While e analysis models are typically modified to better represent the test, this modification is often not practical due to the complexities of the boundary response. A study is conducted to examine the use of digital image correlation (DIC) to measure the boundary support structure response and then to adjust the test data to remove the effects of the boundary response in order to improve test and analysis correlation. A high-aspect ratio composite wing test is the subject of the study. Three sources of boundary flexibility contributing to rigid body rotation of the test wing are identified and quantified using both DIC and conventional test data. The wing displacement test data are adjusted using DIC data for these sources. Wing displacement test data is also adjusted using direct measurement of wing rotation from a DIC system that monitored the top surface, root region of the wing, and using available conventional instrumentation. The adjusted data exhibits improved test and analysis correlation and demonstrated the benefit of using DIC along with conventional instrumentation to collect and interpret test data.

Andrew E Lovejoy↗
DOE OSTI2019

Fast MAS 1 H– 13 C correlation NMR for structural investigations of plant cell walls

Plant cell walls consist of a mixture of polysaccharides that render the cell wall a strong and dynamic material. Understanding the molecular structure and dynamics of wall polysaccharides is important for understanding and improving the properties of this energy-rich biomaterial. So far, solid-state NMR studies of cell wall structure and dynamics have solely relied on 13 C chemical shifts measured from 2D and 3D correlation experiments. To increase the spectral resolution, sensitivity and upper limit of measurable distances, it is of interest to explore 1 H chemical shifts and 1 H-detected NMR experiments for analyzing cell walls. Here we demonstrate 2D and 3D 1 H– 13 C correlation experiments at both moderate and fast MAS frequencies of 10–50 kHz to resolve and assign 1 H chemical shifts of matrix polysaccharides in Arabidopsis primary cell walls. Here, both 13 C-detected and 1 H-detected experiments are implemented and are shown to provide useful and complementary information. Using the assigned 1 H chemical shifts, we measured long-range correlations between matrix polysaccharides and cellulose using 1 H– 1 H instead of 13 C– 13 C spin diffusion, and the 2D experiments can be conducted with either 13 C or 1 H detection.

1H chemical shift↗
DOE OSTI2022

237 Np Mössbauer Isomer Shifts: A Lesson About the Balance of Static and Dynamic Electron Correlation in Heavy Element Complexes

A large set of neptunium compounds with different oxidation states (III to VII) was assembled to study the Mössbauer isomer shift by wave function calculations and better understand covalency in f-elements complexes. The contact density approach was used to calculate the isomer shift using complete active space self-consistent field (CASSCF) multiconfiguration wave functions, as well as matrix product states [from Density Matrix Renormalization Group (DMRG) algorithms] for large active spaces. Dynamic correlation effects for the isomer shifts were treated via CASPT2 energy derivatives with respect to the nuclear radius. The CASSCF calculations appear to produce different orbital overlocalization errors for low and high Np oxidation states. For compounds with low Np oxidation numbers, the errors can be attributed to the overlocalization of the 5f orbitals. For the compounds with high Np oxidation numbers, the main errors arise from an overlocalization of ligand orbitals and concomitant to weak donation bonding. Attempts to mitigate the overlocalization errors with large active spaces using DMRG were only partially successful, showing that explicit treatment of dynamic correlation is necessary for accurate predictions of Mössbauer isomer shifts. The CASPT2 calculations perform very satisfactorily. For a subset of Np compounds, both static and dynamic correlation effects were substantial. Furthermore, a rational active space selection based on orbital entanglement diagrams proved beneficial for determining the optimal reference wave function.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications

The way to improve Kohn–Sham density functional theory is to improve the exchange–correlation functionals, and functionals have been successively improved by adding new ingredients, especially local spin density gradients, nonlocal Hartree–Fock exchange, and local meta terms based on kinetic energy density. Here, we present a new kind of functional obtained by adding rung-3.5 terms to a functional including local gradients, local meta terms, and range-separated Hartree–Fock exchange. A rung-3.5 term has short-range nonlocality designed to account for nondynamic correlation; we add two kinds of rung-3.5 terms, one kind modeled on position-dependent Hartree–Fock exchange and another modeled on the spin density at a point interacting with the opposite-spin exchange hole at the same point. Here, optimization of the functional yields broad accuracy for both ground states and excited states with especially significant improvement for systems with strong correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Effect of Functional and Electron Correlation on the Structure and Spectroscopy of the Al 2 O 3 (001)–H 2 O Interface

Oxide–water interfaces are ubiquitous, with many applications in industry and the environment, yet there is a great deal of controversy over their properties and microscopic structure. This controversy stems, in part, from the unique H-bond networks formed at different surface terminations and mineral compositions. Density functional theory simulations of these interfaces require an accurate description of both the oxide mineral and water in diverse H-bond environments. Thus, herein we simulate the Al 2 O 3 (001)–H 2 O interface using the PBE, PBE-TS, RPBE, SCAN, and HSE06-TS functionals to determine how calculated interfacial properties depend on the choice of functional. We find that the structure of the first few layers of water at the surface is determined by electron correlation in a way that cannot be approximated using semiemipirical van der Waals corrections. Of the functionals investigated, we find that SCAN yields the most accurate interfacial structure, dynamics, and sum frequency generation spectrum. Furthermore, SCAN leads to a reduction in the order of the 2D H-bond network of water at the alumina surface predicted by GGA functionals, leading to a significant decrease in the anisotropy of the diffusion coefficient at the surface. We emphasize the importance of using a functional which accurately describes electron correlation for more complex oxides, such as transition-metal oxides, where electron correlation may play an even greater role in determining the structure and dynamics of the oxide–water interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Superconductivity and strong correlations in moiré flat bands

Strongly correlated systems can give rise to spectacular phenomenology, from high-temperature superconductivity to the emergence of states of matter characterized by long-range quantum entanglement. Low-density flat-band systems play a vital role because the energy range of the band is so narrow that the Coulomb interactions dominate over kinetic energy, putting these materials in the strongly-correlated regime. Experimentally, when a band is narrow in both energy and momentum, its filling may be tuned in situ across the whole range, from empty to full. Recently, one particular flat-band system—that of van der Waals heterostructures, such as twisted bilayer graphene—has exhibited strongly correlated states and superconductivity, but it is still not clear to what extent the two are linked. As a result, we review the status and prospects for flat-band engineering in van der Waals heterostructures and explore how both phenomena emerge from the moiré flat bands.

Balents, Leon↗
DOE OSTI2021

Standardizing Dainotti-correlated gamma-ray bursts, and using them with standardized Amati-correlated gamma-ray bursts to constrain cosmological model parameters

ABSTRACT We show that each of the three Dainotti-correlated gamma-ray burst (GRB) data sets recently compiled by Wang et al. and Hu et al., that together probe the redshift range 0.35 ≤ z ≤ 5.91, obey cosmological-model-independent Dainotti correlations and so are standardizable. We use these GRB data in conjunction with the best currently available Amati-correlated GRB data, that probe 0.3399 ≤ z ≤ 8.2, to constrain cosmological model parameters. The resulting cosmological constraints are weak, providing lower limits on the non-relativistic matter density parameter, mildly favouring non-zero spatial curvature, and largely consistent with currently accelerated cosmological expansion as well as with constraints determined from better-established data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Standardizing Platinum Dainotti-correlated gamma-ray bursts, and using them with standardized Amati-correlated gamma-ray bursts to constrain cosmological model parameters

ABSTRACT We show that the Platinum gamma-ray burst (GRB) data compilation, probing the redshift range 0.553 ≤ z ≤ 5.0, obeys a cosmological-model-independent three-parameter Fundamental Plane (Dainotti) correlation and so is standardizable. While they probe the largely unexplored z ∼ 2.3–5 part of cosmological redshift space, the GRB cosmological parameter constraints are consistent with, but less precise than, those from a combination of baryon acoustic oscillation (BAO) and Hubble parameter [H(z)] data. In order to increase the precision of GRB-only cosmological constraints, we exclude common GRBs from the larger Amati-correlated A118 data set composed of 118 GRBs and jointly analyse the remaining 101 Amati-correlated GRBs with the 50 Platinum GRBs. This joint 151 GRB data set probes the largely unexplored z ∼ 2.3–8.2 region; the resulting GRB-only cosmological constraints are more restrictive, and consistent with, but less precise than, those from H(z) + BAO data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Hanbury-Brown–Twiss correlation functions and radii from event-by-event hydrodynamics

Hanbury-Brown–Twiss correlation functions and radii from event-by-event hydrodynamics (HoTCoffeeh) is a novel computational tool which determines Hanbury-Brown–Twiss (HBT) charged-pion ( π + ) correlation functions and radii for event-by-event hydrodynamics with fluctuating initial conditions in terms of Cooper–Frye integrals, including resonance-decay contributions. Here, we review the basic formalism for computing the HBT correlation functions and radii with resonance-decay contributions included and discuss our implementation of this formalism in the form of HoTCoffeeh. This tool may easily be integrated with other numerical packages [see, e.g., [ Comput. Phys. Commun. 199 , 61 (2016) ]] for the purpose of simulating the evolution of heavy-ion collisions and thereby extracting predictions for heavy-ion observables.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Grain boundary velocity and curvature are not correlated in Ni polycrystals

Grain boundary velocity has been believed to be correlated to curvature, and this is an important relationship for modeling how polycrystalline materials coarsen during annealing. We determined the velocities and curvatures of approximately 52,000 grain boundaries in a nickel polycrystal using three-dimensional orientation maps measured by high-energy diffraction microscopy before and after annealing at 800°C. Unexpectedly, the grain boundary velocities and curvatures were uncorrelated. Instead, we found strong correlations between the boundary velocity and the five macroscopic parameters that specify grain boundary crystallography. The sensitivity of the velocity to grain boundary crystallography might be the result of defect-mediated grain boundary migration or the anisotropy of the grain boundary energy. The absence of a correlation between velocity and curvature likely results from the constraints imposed by the grain boundary network and implies the need for a new model for grain boundary migration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1949

Heat Transfer from High-Temperature Surfaces to Fluids. III - Correlation of Heat-Transfer Data for Air Flowing in Silicon Carbide Tube with Rounded Entrance, Inside Diameter of 3/4 Inch, and Effective Length of 12 Inches: Correlation of Heat-Transfer Data for Air Flowing in Silicon Carbide Tube with Rounded Entrance, Inside Diameter of 3/4 Inch, and Effective Length of 12 Inches - Part 3

A heat-transfer investigation was conducted with air flowing through an electrically heated silicon carbide tube with a rounded entrance, an inside diameter of 3/4 inch, and an effective heat-transfer length of 12 inches over a range of Reynolds numbers up to 300,000 and a range of average inside-tube-wall temperature up to 2500 R. The highest corresponding local outside-tube-wall temperature was 3010 R. Correlation of the heat-transfer data using the conventional Nueselt relation wherein physical properties of the fluid were evaluated at average bulk temperature resulted in a separation of data with tube-wall-temperature level. A satisfactory correlation of the heat-transfer data was obtained, however, by the use of modified correlation parameters wherein the mass velocity G (or product of average air density and velocity evaluated at bulk temperature P(sub b)V(sub b)) in the Reynolds number was replaced by the product of average air velocity evaluated at the bulk temperature and density evaluated at either the average inside-tube-wall temperature or the average film temperature; in addition, all the physical properties of air were correspondingly evaluated at either the average inside-tube-wall temperature or the average film temperature.

Sams, Eldon W.↗
NASA NTRS2018

Spatial Correlation Structures in SMAP Near-Surface Soil Moisture (How Spatially Correlated are the Temporal Variations of Soil Moisture at Different Locations? and Why Is This of Interest?)

Spatial correlation structures can describe the degree to which soil moisture at a specified location co-varies in time with that at other, remote locations. Using four years of warm season SMAP Level 2 near-surface soil moisture data, we compute these spatial correlation structures for points across North America. The character of these structures is seen to differ geographically; the structures found for the west-central US, for example, are significantly more spatially extensive. We then demonstrate how these structures can potentially be used to reconstruct soil moisture fields during the pre-SMAP era. In this exercise, we consider as "truth" the soil moistures produced in a long-term offline land surface model simulation (1980-2014) that utilizes precipitation forcing based on a high density of precipitation gauges. Then, for a given location within the continent, we construct an"estimated" soil moisture time series based solely on historical soil moisture information simulated at least 300 km distant from the location, using the SMAP-based spatial correlation structures to determine how to make best use of the remote information. The reconstructed soil moistures are found to have significant skill relative to the assumed truth, suggesting that the same approach, when applied in areas of low rain gauge density (i.e., in areas for which historically simulated soil moistures are necessarily inaccurate), could provide useful historical soil moisture estimates through the SMAP-guided extraction of relevant information from neighboring gauged regions.

Koster, Randal↗
DOE OSTI2023

Path-Integrated X-Ray Images for Multi-Surface Digital Image Correlation (PI-DIC)

X-ray imaging offers unique possibilities for Digital Image Correlation (DIC), opening the door for full-field deformation measurements of a test article in complex environments where optical DIC suffers severe biases or is impossible. While X-ray DIC has been performed in the past with standard DIC codes designed for optical images, the path-integrated nature of X-ray images places constraints on the experimental setup, predominantly that only a single surface of interest moves/deforms. These requirements are difficult to realize for many practical situations and limit the amount of information that can be garnered in a single test. Other X-ray based diagnostics such as Digital Volume Correlation (DVC) and Projection DVC (P-DVC) overcome these obstacles, but DVC is limited to quasi-static tests, and both DVC and P-DVC necessitate high-resolution computed tomography (CT) scan(s) and often require a potentially invasive pattern throughout the volume of the specimen. Here this work presents a novel approach to measure time-resolved displacements and strains on multiple surfaces from a single series of 2D, path-integrated (PI) X-ray images, called PI-DIC. The principle of optical flow or conservation of intensity—the foundation of DIC—was reframed for path-integrated images, for an exemplar setup comprised of two plates moving and deforming independently. Synthetic images were generated for rigid translations, rigid rotations, and uniform stretches, where each plate underwent a unique motion/deformation. Experimental specimens were fabricated (either an aluminum plate with tantalum features or a plastic plate with steel features) and the two specimens were independently translated. PI-DIC was successfully demonstrated with the synthetic images and validated with the experimental images. Prescribed displacements were recovered for each plate from the single set of path-integrated, deformed images. Errors were approximately 0.02 px for the synthetic images with 1.5% image noise, and 0.05 px for the experimental images. These results provide the foundation for PI-DIC to measure motion and deformation of multiple, independent surfaces with subpixel accuracy from a single series of path-integrated X-ray images.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Correlative Surface Imaging Reveals Chemical Signatures for Bacterial Hotspots on Plant Roots

The rhizosphere is arguably the most complex microbial habitat on earth, comprising an integrated network of plant roots, soil and a highly diverse microbial community (the rhizosphere microbiome)1. Understanding, predicting and controlling plant-microbe interactions in the rhizosphere will allow us to harness the plant microbiome as a means to increase or restore plant ecosystem productivity, improve plant responses to a wide range of environmental perturbations, and mitigate effects of climate change by designing ecosystems for long-term soil carbon storage1. To this end, it is imperative to develop new molecular approaches with high spatial resolution to capture interactions at the plant-microbe, microbe-microbe, and plant-plant interfaces. In this work, we designed an imaging sample holder that allows integrated surface imaging tools to map the same locations of a plant root-microbe interface with submicron lateral resolutions, providing novel in vivo analysis of root-microbe interactions. Specifically, confocal fluorescence microscopy, time-of-flight secondary ion mass spectrometry (ToF-SIMS), X-ray photoelectron spectroscopy (XPS), and scanning electron microscope (SEM) were used for the first time for correlative imaging of the Brachypodium distachyon root and its interaction with Pseudomonas SW25, a typical plant growth-promoting soil bacterium. Imaging data suggest that the root surface is inhomogeneous and that the interaction between Pseudomonas and Brachypodium roots was confined to only few spots along the sampled root segments and that the bacterial attachment spots were enriched in Na- and S-related and high-mass organic species. We conclude that attachment of the Pseudomonas cells to the root surface is outcompeted by strong root-soil mineral interactions but facilitated by formation of extracellular polymeric substances (EPS).

Plant root, Plant growth-promoting bacteria, soil,↗
DOE OSTI2019

Simultaneous scanning near-field optical and X-ray diffraction microscopy for correlative nanoscale structure-property characterization

A multimodal imaging instrument has been developed that integrates scanning near-field optical microscopy with nanofocused synchrotron X-ray diffraction imaging. The instrument allows for the simultaneous nanoscale characterization of electronic/near-field optical properties of materials together with their crystallographic structure, facilitating the investigation of local structure–property relationships. The design, implementation and operating procedures of this instrument are reported. The scientific capabilities are demonstrated in a proof-of-principle study of the insulator–metal phase transition in samarium sulfide (SmS) single crystals induced by applying mechanical pressure via a scanning tip. The multimodal imaging of an in situ tip-written region shows that the near-field optical reflectivity can be correlated with the heterogeneously transformed structure of the near-surface region of the crystal.

insulator–metal transitions↗
DOE OSTI2021

PyCCE: A python package for custer correlation expansion simulations of spin qubit dynamics.

PyCCE, an open-source Python library for simulating the dynamics of spin qubits in a spin bath, is presented using the cluster-correlation expansion (CCE) method. PyCCE includes modules to generate realistic spin baths, employing coupling parameters computed from first principles with electronic structure codes, and enables the user to run simulations with either the conventional or generalized CCE method. Three use cases of the Python library are illustrated: the calculation of the Hahn-echo coherence time of the nitrogen-vacancy in diamond; the calculation of the coherence time of the basal divacancy in silicon carbide at avoided crossings; and the calculation for magnetic field orientation-dependent dynamics of a shallow donor in silicon. The complete documentation, downloadable tutorials, and installation instructions are available at https://pycce.readthedocs.io/en/latest/.

coherence↗