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At least 1,747 records · Page 97
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Wintertime Arctic Oscillation and North Atlantic Oscillation and their impacts on the Northern Hemisphere climate in E3SM

The characteristics of the wintertime Arctic Oscillation (AO) and North Atlantic Oscillation (NAO) and their impacts on climate variability over the Northern Hemisphere are important metrics for evaluating a climate system model. Observational analyses reveal that the horizontal and vertical structures in the AO and NAO exhibit a meridional dipole and a large-scale barotropic pattern between the Arctic and mid-latitudes. Historical model simulations from the Energy Exascale Earth System Model (E3SM-HIST) are used to identify how well it captures these major climate modes. It is found that the simulated AO and NAO modes have spatial structures similar to the observed features. In addition, the observed frequency bands in the AO and NAO-related time variability are captured well in the E3SM-HIST simulation. Associated with the positive phase in wintertime AO and NAO, zonal flow and warm advection in mid-latitude continents are enhanced, along with stronger cold flow from enhanced northerly winds over high latitudes. These features are linked to the atmospheric circulation pattern reflected by lower SLP anomalies over the Arctic and higher SLP anomalies over the mid-latitudes. In E3SM-HIST, these spatial associations and main structural features are analogous to those in observations. In the time-height evolution related to winter AO and NAO modes, it can also be seen that the simulations reproduce the downward propagating patterns in observations. Nevertheless, the vertical structures associated with AO and NAO in E3SM-HIST exhibit substantial biases in the lower stratosphere. The cause of these stratospheric biases is investigated using the strength of climatological stratospheric polar vortex (SPV) and wave activity fluxes. The results herein suggest that E3SM-HIST has a reasonable skill in reproducing the observed characteristics related to the winter AO and NAO, although there exist systematic biases in the associated climate variability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Design Rules for Tailoring Antireflection Properties of Hierarchical Optical Structures

Hierarchical structures consisting of small sub-wavelength features stacked atop larger structures have been demonstrated as an effective means of reducing the reflectance of surfaces. However, optical devices require different antireflective properties depending on the application, and general unifying guidelines on hierarchical structures' design to attain a desired antireflection spectral response are still lacking. The type of reflectivity (diffuse, specular, or total/hemispherical) and its angular- and spectral-dependence are all dictated by the structural parameters. Through computational and experimental studies, guidelines have been devised to modify these various aspects of reflectivity across the solar spectrum by proper selection of the features of hierarchical structures. In this wavelength regime, micrometer-scale substructures dictate the long-wavelength spectral response and effectively reduce specular reflectance, whereas nanometer-scale substructures dictate primarily the visible wavelength spectral response and reduce diffuse reflectance. Coupling structures having these two length scales into hierarchical arrays impressively reduces surfaces' hemispherical reflectance across a broad spectrum of wavelengths and angles. Furthermore, such hierarchical structures in silicon are demonstrated having an average total reflectance across the solar spectrum of 1.1% (average weighted reflectance of 1% in the 280–2500 nm range of the AM 1.5 G spectrum) and specular reflectance <1% even at angles of incidence as high as 67°.

14 SOLAR ENERGY↗
NASA NTRS1989

Spectral structure near the 11.3 micron emission feature

If the 11.3 micron emission feature seen in the spectra of many planetary nebulae, H II regions, and reflection nebulae is attributable to polycyclic aromatic hydrocarbons (PAHs), then additional features should be present between 11.3 and 13.0 microns. Moderate resolution spectra of NGC 7027, HD 44179, BD+30 deg 3639, and IRAS 21282+5050 are presented which show evidence for new emission features centered near 12.0 and 12.7 microns. These are consistent with an origin from PAHs and can be used to constrain the molecular structure of the family of PAHs responsible for the infrared features. There is an indication that coronene-like PAHs contribute far more to the emission from NGC 7027 than to the emission from HD 44179. The observed asymmetric profile of the 11.3 micron band in all the spectra is consistent with the slight anharmonicity expected in the C-H out-of-plane bending mode in PAHs. A series of repeating features between 10 and 11 microns in the spectrum of HD 44179 suggests a simple hydride larger than 2 atoms is present in the gas phase in this object.

Witteborn, Fred C.↗
DOE OSTI2013

Integrated Self-Assembly of the Mms6 Magnetosome Protein to Form an Iron-Responsive Structure

A common feature of biomineralization proteins is their self-assembly to produce a surface consistent in size with the inorganic crystals that they produce. Mms6, a small protein of 60 amino acids from Magnetospirillum magneticum strain AMB-1 that promotes the in vitro growth of superparamagnetic magnetite nanocrystals, assembles in aqueous solution to form spherical micelles that could be visualized by TEM and AFM. The results reported here are consistent with the view that the N and C-terminal domains interact with each other within one polypeptide chain and across protein units in the assembly. From studies to determine the amino acid residues important for self-assembly, we identified the unique GL repeat in the N-terminal domain with additional contributions from amino acids in other positions, throughout the molecule. Analysis by CD spectroscopy identified a structural change in the iron-binding C-terminal domain in the presence of Fe3+. A change in the intrinsic fluorescence of tryptophan in the N-terminal domain showed that this structural change is transmitted through the protein. Thus, self-assembly of Mms6 involves an interlaced structure of intra- and inter-molecular interactions that results in a coordinated structural change in the protein assembly with iron binding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

The Intermetallic Reactivity Database: Compiling Chemical Pressure and Electronic Metrics toward Materials Design and Discovery

Here, the advent of high-throughput Density Functional Theory (DFT) calculations has supported the creation of large databases containing the quantitative output necessary for constructing theoretical phase diagrams and predicting physical properties. In this Article, we present a complementary resource, the Intermetallic Reactivity Database (IRD), focused on the chemical bonding features of solid-state structures and indicators of potential structural transformations. Each IRD entry augments common features, such as band structures and density of states (DOS) distributions, with chemically motivated information including DFT-Chemical Pressure (CP) schemes and visualizable representations of the atomic charges. Together, these data types enable the rationalization and prediction of potential structural phenomena encountered in intermetallic chemistry, as we illustrate with four examples: the origins of the Y 2 Ni 2 Mg structure in terms of CP features of its parent structures, the anticipation of intergrowth phases from the net atomic CPs collected in Al-containing binary phases, the correlation between trends in the CP schemes of CaCu 5 -type phases and experimentally observed structural variations, and finally, the development of theoretical methodology with the testing of a streamlined method generating DFT-CP schemes. Altogether, these examples highlight how the IRD supports the creation of models of structural chemistry that extend beyond the bounds of its entries.

36 MATERIALS SCIENCE↗
DOE OSTI2024

High-resolution ion mobility based on traveling wave structures for lossless ion manipulation resolves hidden lipid features

Abstract High-resolution ion mobility (resolving power > 200) coupled with mass spectrometry (MS) is a powerful analytical tool for resolving isobars and isomers in complex samples. High-resolution ion mobility is capable of discerning additional structurally distinct features, which are not observed with conventional resolving power ion mobility (IM, resolving power ~ 50) techniques such as traveling wave IM and drift tube ion mobility (DTIM). DTIM in particular is considered to be the “gold standard” IM technique since collision cross section (CCS) values are directly obtained through a first-principles relationship, whereas traveling wave IM techniques require an additional calibration strategy to determine accurate CCS values. In this study, we aim to evaluate the separation capabilities of a traveling wave ion mobility structures for lossless ion manipulation platform integrated with mass spectrometry analysis (SLIM IM-MS) for both lipid isomer standards and complex lipid samples. A cross-platform investigation of seven subclass-specific lipid extracts examined by both DTIM-MS and SLIM IM-MS showed additional features were observed for all lipid extracts when examined under high resolving power IM conditions, with the number of CCS-aligned features that resolve into additional peaks from DTIM-MS to SLIM IM-MS analysis varying between 5 and 50%, depending on the specific lipid sub-class investigated. Lipid CCS values are obtained from SLIM IM ( TW(SLIM) CCS) through a two-step calibration procedure to align these measurements to within 2% average bias to reference values obtained via DTIM ( DT CCS). A total of 225 lipid features from seven lipid extracts are subsequently identified in the high resolving power IM analysis by a combination of accurate mass-to-charge, CCS, retention time, and linear mobility-mass correlations to curate a high-resolution IM lipid structural atlas. These results emphasize the high isomeric complexity present in lipidomic samples and underscore the need for multiple analytical stages of separation operated at high resolution. Graphical abstract

Reardon, Allison R. (ORCID:0000000165830134)↗
DOE OSTI2024

Venturing into Unexplored Phase Space: Synthesis, Structure, and Properties of MgCo 3 B 2 Featuring a Rumpled Kagomé Network

MgCo 3 B 2 , a novel ternary boride in a previously unexplored phase space, was synthesized using the hydride route. In situ powder X-ray diffraction and DFT calculations aided in the discovery of this compound, whose structure was then determined by single-crystal X-ray diffraction. Like the closely related CeCo 3 B 2 , MgCo 3 B 2 crystallizes in centrosymmetric space group P6/mmm (a = 4.883(2) Å, c = 2.926(2) Å at 210 K, Z = 1). Unlike CeCo 3 B 2 , however, it adopts a disordered structure that features a rumpled Kagomé network of Co atoms, and Mg atoms fill the channels of a Co–B framework. Although the structural disorder leads to motifs that are similar to those observed in MgNi 3 B 2 and other related ternary borides, no evidence of an ordered superstructure was found by single-crystal X-ray diffraction or high-resolution powder X-ray diffraction. In the case of CeCo 3 B 2 , boron atoms occupy the center of regular Co 6 trigonal prisms; in MgCo 3 B 2 , boron atoms are shifted from the center of the prism to form B–B dimers with roughly the same length as those found in MgNi 3 B 2 . Magnetic susceptibility data exhibit an unusual temperature dependence that cannot be convincingly modeled by the modified Curie–Weiss equation, consistent with DFT calculations predicting a nonmagnetic ground state. Intrinsic susceptibility at 300 K is 1.42 × 10 –3 emu/mol Oe, which is comparable to that of paramagnetic YCo 3 B 2 and CeCo 3 B 2 with a similar structure and composition. Here, this study showcases the efficacy of combining several methodologies to discover new solids in unexplored phase spaces. This approach includes in situ PXRD data to monitor reactions of precursors upon heating, a diffusion-enhanced synthesis method, and DFT assessment of compound stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

Applications of radar imagery to arctic and subarctic problems

Radar imagery provides year around data acquisition of areas in the Arctic and the Subarctic. The foremost factor influencing the choice of radar imagery as the major data source was the demand for neotric data. The weather is so adverse in parts of Alaska that radar imagery was the only remote sensing technique which could meet the demand. The major map products derived from radar imagery are landform maps and lineament maps. These maps are used to make environmental assessments of areas and to reconstruct the geomorphic history of certain regions or features. Since radar imagery provides information about geologic structure and geomorphic features, it can be used to determine the relationship which exists between geologic structure and geomorphology. Important geologic information related to surface roughness can be obtained through a dry snow cover. Radar imagery is the only remote sensing technique which can provide information needed about sea ice through a cloud cover and dry snow, during strong wind conditions, and throughout the Arctic night.

Cannon, P. J.↗
DOE OSTI2018

Fe(III) and Cu(II) coordination polymers assembled from di/tris-phosphonic acid and auxiliary ligands: Structure, SOD-like activity and magnetic behavior

Hydrothermal reactions of (benzylazanediyl)bis(methylene)-diphosphonic acid (H{sub 4}L{sup 1}) or (benzene-1,3,5-triyltris(methylene))triphosphonic acid (H{sub 6}L{sup 2}) with Fe(III)/Cu(II) nitrate and 4, 4′-bipy or 2, 2′-bipy result in five new phosphonates, namely, [FeHL{sup 1}(H{sub 2}O)]{sub n} (1), {[Cu_2L"1(4, 4′-bipy)_0_._5(H_2O)]·0.25H_2O}{sub n} (2), [Cu{sub 2}H{sub 2}L{sup 2}(4, 4′-bipy)(H{sub 2}O){sub 2}]{sub n} (3), [CuH{sub 4}L{sup 2}(2, 2′-bipy)]{sub n} (4) and [Cu{sub 2}(H{sub 4}L{sup 2}){sub 2}(2, 2′-bipy){sub 2}(H{sub 2}O){sub 4}] (5), respectively. X-ray structural analysis indicates that 2 and 3 feature 3D framework structures with 3, 3, 3, 4-connected and 4, 5-connected topology; 1 and 4 display 1D chain structures, while 5 has a dimer structure. The di- or trisphosphonate ligands (H{sub 4}L{sup 1} and H{sub 6}L{sup 2}) in the five complexes adopt different coordination modes and auxiliary ligands (4, 4′-bipy and 2, 2′-bipy) control the dimensionality of the final complexes. The superoxide dismutase (SOD) activities of 2–5 were assessed by modified nitrobluetetrazolium (NBT) assay. The IC{sub 50} values required to yield 50% inhibition of the reduction of NBT are 1.84, 2.02, 6.95 and 1.70 μM for 2–5, respectively, demonstrating better SOD-like activity than most of the Cu-SOD mimic enzymes reported in literatures. Among them, 2 and 3 have good stability and reusability under the simulative physiological conditions. The dismutation of 4 and 5 toward superoxide anion radicals can be attributed to the synergistic effect of the decomposition products of 4 and 5 containing Cu(II) and [H{sub 4}L{sup 2}]{sup 2-} with or without 2, 2′-bipy or Cu(II) and 2, 2′-bipy, which were identified by liquid mass spectrometry (LC/MS). The magnetic properties of complexes 1–4 were also investigated, indicating the presence of magnetic exchange between metal ions. The results show that 1 and 3 exhibit antiferromagnetic interactions, while 2 and 4 show ferromagnetic interactions between metal centres.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

In situ X-ray diffraction strain-controlled study of Ti–Nb–Zr and Ti–Nb–Ta shape memory alloys: crystal lattice and transformation features

Phase and structure transformations in biomedical Ti–21.8Nb–6.0Zr (TNZ) and Ti–19.7Nb–5.8Ta (TNT) shape memory alloys (at.%) under and without load in the − 150 to 100 °S temperature range are studied in situ using an original tensile module for a low-temperature chamber of an X-ray diffractometer. Alpha″- and beta-phase lattice parameters, the crystallographic resource of recovery strain, phase and structure transformation sequences, and microstress appearance and disappearance are examined, compared and discussed. For both alloys, the crystallographic resource of recovery strain decreases with temperature increase to become 4.5% for TNZ and 2.5% for TNT alloy (at RT). Loading at low temperatures leads to additional α″-phase formation and reorientation. Heating under load, as compared to strain-free heating, affects the reverse transformation sequence of both alloys in different ways. For TNZ alloy, strain-free heating results in simultaneous ω→β and α″→β transformations, whereas during heating under stress, they are sequential: β + ω→α″ precedes α″→β. For TNT alloy, strain-free heating results in reverse α″→β transformation, whereas during heating under stress, α″→β transformation is preceded by α″-phase reorientation. - Highlights: • Comparative in situ XRD analysis of Ti–Nb–Zr(Ta) shape memory alloys is realized. • Lattice parameters of β- and α″-phases are calculated in the − 150 to + 100 °C range. • The higher the temperature, the lower the α″→β transformation strain. • Loading at low temperatures results in α″-phase formation and reorientation. • Transformation sequences upon heating with and without loading are different.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Processing technology for high efficiency silicon solar cells

Recent advances in silicon solar cell processing have led to attainment of conversion efficiency approaching 20%. The basic cell design is investigated and features of greatest importance to achievement of 20% efficiency are indicated. Experiments to separately optimize high efficiency design features in test structures are discussed. The integration of these features in a high efficiency cell is examined. Ion implantation has been used to achieve optimal concentrations of emitter dopant and junction depth. The optimization reflects the trade-off between high sheet conductivity, necessary for high fill factor, and heavy doping effects, which must be minimized for high open circuit voltage. A second important aspect of the design experiments is the development of a passivation process to minimize front surface recombination velocity. The manner in which a thin SiO2 layer may be used for this purpose is indicated without increasing reflection losses, if the antireflection coating is properly designed. Details are presented of processing intended to reduce recombination at the contact/Si interface. Data on cell performance (including CZ and ribbon) and analysis of loss mechanisms are also presented.

Spitzer, M. B.↗
NASA NTRS1985

Geometric and chronologic evolution of the Verde and Payson Basins of Central Arizona and possible relationships to detachment faulting

The Transition Zone of Arizona and the structural basins therein have been poorly understood features from a structural standpoint. This is true both of their overall geometry as well as their formation. Yet these basins have developed within the last 13 million years and thus represent perhaps the most recent phase of development related to the extensional tectonics of the Basin and Range province. Recent work (Smith, 1984; Vance, 1983) as well as some older studies (Anderson and Creasy, 1985; Pedersen and Royce, 1970) provide data on the geometry of the Verde and Payson basins which can be used to constrain some hypotheses related to the development of these basins. The work of Cloos (1868), Anderson et. al. (1983), Wernicke and Burchfiel (1982) and Davis et. al. (l980) suggest a spatial and chronologic relation exists between planar high angle normal faults and low angle detachment faults. Perhaps one of the clearest examples from the Basin and Range area appears to be from seismic reflection profiles of the Sevier Desert Basin area of Utah (Fig. 1). These profiles suggest the existence fault-controlled extension basin development above it. Faults that appear either listric or planar intersect it from above.

Brumbaugh, D. S.↗
DOE OSTI2024

Evaluation of Additively Manufactured Monolithic SiC and SiC Ceramic Matrix Composites for Concentrating Solar Receiver Applications

Supported by an award from the Solar Technology Office, US Department of Energy, GE Aerospace Research in collaboration with Heliogen Holdings Inc, is engaged in the development of ultra-High Operating Temperature SiC-matrix Solar Thermal Air Receiver (HOTSSTAR). We report the results of our study of the effective heat transfer characteristic of several candidate structure motifs, or feature geometries, made of SiC via additive manufacturing in a simulative laboratory test. The SiC structure motifs studied include different permutations of three-dimensional periodic lattices and defined shapes. The solar-thermal simulating laboratory test setup is constructed using a 4kW CO2 laser system with beam shaping optics to apply radiative heating power on one face of 2”-diameter cylindrical feature specimens representing the structure motifs of interest for receiver element design. Using the test setup, simulative test conditions representative of a concentrated solar flux of up to ~2000 suns could be achieved in the lab tests under varying air flow through the test structure. A numerical analysis scheme is developed to extract an effective or compound heat transfer coefficient representative of the test structure under steady-state heat flow conditions.

14 SOLAR ENERGY↗
DOE OSTI2015

Band structure of topological insulators from noise measurements in tunnel junctions

The unique properties of spin-polarized surface or edge states in topological insulators (TIs) make these quantum coherent systems interesting from the point of view of both fundamental physics and their implementation in low power spintronic devices. Here we present such a study in TIs, through tunneling and noise spectroscopy utilizing TI/Al{sub 2}O{sub 3}/Co tunnel junctions with bottom TI electrodes of either Bi{sub 2}Te{sub 3} or Bi{sub 2}Se{sub 3}. We demonstrate that features related to the band structure of the TI materials show up in the tunneling conductance and even more clearly through low frequency noise measurements. The bias dependence of 1/f noise reveals peaks at specific energies corresponding to band structure features of the TI. TI tunnel junctions could thus simplify the study of the properties of such quantum coherent systems that can further lead to the manipulation of their spin-polarized properties for technological purposes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Decoding the spectroscopic features and time scales of aqueous proton defects

Acid solutions demonstrate a variety of complex structural and dynamical features arising from the presence of multiple interacting reactive proton defects and counterions. Yet, disentangling the transient structural motifs of proton defects in the water hydrogen bond network and the mechanisms for their interconversion remains a formidable challenge. In this work, we use simulations treating the quantum nature of both the electrons and nuclei to show how the experimentally observed spectroscopic features and relaxation time scales can be elucidated using a physically transparent coordinate that encodes the overall asymmetry of the solvation environment of the proton defect. We demonstrate that this coordinate can be used both to discriminate the extremities of the features observed in the linear vibrational spectrum and to explain the molecular motions that give rise to the interconversion time scales observed in recent nonlinear experiments. This analysis provides a unified condensed-phase picture of the proton structure and dynamics that, at its extrema, encompasses proton sharing and spectroscopic features resembling the limiting Eigen [H 3 O(H 2 O) 3 ]+ and Zundel [H(H 2 O) 2 ]+ gas-phase structures, while also describing the rich variety of interconverting environments in the liquid phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Understanding structure-processing relationships in metal additive manufacturing via featurization of microstructural images

Understanding and predicting accurate property-structure-processing relationships for additively manufactured components is important for both forward and inverse design of robust, reliable parts and assemblies. While direct mapping of process parameters to properties is sometimes plausible, it is often rendered difficult due to poor microstructural control. Exploring the direct relationship between processing conditions and microstructural features can thus provide significant physical insights and aid the overall design process. Here, in this study, we develop an automated high-throughput framework to simulate an uncertainty-aware additive manufacturing (AM) process, characterize microstructural images, and extract meaningful features/descriptors. A kinetic Monte Carlo (KMC) based model of the AM process is used to simulate microstructural evolution for a diverse set of experimentally relevant processing conditions. We perform a parametric study to explore the relationship between microstructural features and processing conditions. Our results indicate that a many-to-one mapping can exist between processing conditions and typical descriptors; therefore, multiple descriptors are thus necessary to unambiguously represent microstructural images. Our work provides crucial quantitative and qualitative in-formation that would aid in the selection of features for microstructural images. Featurized microstructures could then be utilized to build data-driven models for predictive control of microstructures and thereby properties of additively manufactured components.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Communication: Finding destructive interference features in molecular transport junctions

Associating molecular structure with quantum interference features in electrode-molecule-electrode transport junctions has been difficult because existing guidelines for understanding interferences only apply to conjugated hydrocarbons. Herein we use linear algebra and the Landauer-Büttiker theory for electron transport to derive a general rule for predicting the existence and locations of interference features. Our analysis illustrates that interferences can be directly determined from the molecular Hamiltonian and the molecule–electrode couplings, and we demonstrate its utility with several examples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗