Search NASA⌕ Search

SEARCH · Search NASA

Results for “small structures”

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.

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

At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

The Small-scale Structure of Photospheric Convection Retrieved by a Deconvolution Technique Applied to Hinode /SP Data

Solar granules are bright patterns surrounded by dark channels, called intergranular lanes, in the solar photosphere and are a manifestation of overshooting convection. Observational studies generally find stronger upflows in granules and weaker downflows in intergranular lanes. This trend is, however, inconsistent with the results of numerical simulations in which downflows are stronger than upflows through the joint action of gravitational acceleration/deceleration and pressure gradients. One cause of this discrepancy is the image degradation caused by optical distortion and light diffraction and scattering that takes place in an imaging instrument. We apply a deconvolution technique to Hinode /SP data in an attempt to recover the original solar scene. Our results show a significant enhancement in both the convective upflows and downflows but particularly for the latter. After deconvolution, the up- and downflows reach maximum amplitudes of −3.0 km s{sup −1} and +3.0 km s{sup −1} at an average geometrical height of roughly 50 km, respectively. We found that the velocity distributions after deconvolution match those derived from numerical simulations. After deconvolution, the net LOS velocity averaged over the whole field of view lies close to zero as expected in a rough sense from mass balance.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Optimizing the self-assembly of conjugated polymers and small molecules through structurally programmed non-covalent control

Organic conjugated polymers and oligomers are key electronic materials for applications such as transistors, photovoltaics, and light emitting devices due to their potential for solution processability, mechanical flexibility, and precise structure-based tuning compared to inorganic materials. In dilute environments, the optoelectronic properties of conjugated polymers are largely governed by their constitutional structure and, to a lesser degree, their solution-state intramolecular configuration. In the solid state, intramolecular conformation and intermolecular electronic coupling impact these properties substantially, especially in relation to device performance. Therefore, an increasingly important area of research concerning conjugated materials is developing design strategies aimed at optimizing the solid-state packing for electronic applications. Programming solid-state packing arrangements through discrete non-covalent interactions is an emerging strategy within the context of conjugated polymers. This review focuses on the use of the two most prevalent discrete and directional interactions used to dictate the self-assembly of conjugated polymers and oligomers—hydrogen bonds and chalcogen bonds. Further, we also discuss how these design motifs can imbue conjugated materials with appealing physical properties while simultaneously retaining or improving electronic capabilities.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Structural Basis for Small G Protein Effector Interaction of Ras-related Protein 1 (Rap1) and Adaptor Protein Krev Interaction Trapped 1 (KRIT1)

Cerebral cavernous malformations (CCMs) affect 0.1-0.5% of the population resulting in leaky vasculature and severe neurological defects. KRIT1 (Krev interaction trapped-1) mutations associate with {approx}40% of familial CCMs. KRIT1 is an effector of Ras-related protein 1 (Rap1) GTPase. Rap1 relocalizes KRIT1 from microtubules to cell membranes to impact integrin activation, potentially important for CCM pathology. We report the 1.95 {angstrom} co-crystal structure of KRIT1 FERM domain in complex with Rap1. Rap1-KRIT1 interaction encompasses an extended surface, including Rap1 Switch I and II and KRIT1 FERM F1 and F2 lobes. Rap1 binds KRIT1-F1 lobe using a GTPase-ubiquitin-like fold interaction but binds KRIT1-F2 lobe by a novel interaction. Point mutagenesis confirms the interaction. High similarity between KRIT1-F2/F3 and talin is revealed. Additionally, the mechanism for FERM domains acting as GTPase effectors is suggested. Finally, structure-based alignment of each lobe suggests classification of FERM domains as ERM-like and TMFK-like (talin-myosin-FAK-KRIT-like) and that FERM lobes resemble domain 'modules.'

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Are X-rays the key to integrated computational materials engineering?

The ultimate dream of materials science is to predict materials behavior from composition and processing history. Owing to the growing power of computers, this long-time dream has recently found expression through worldwide excitement in a number of computation-based thrusts: integrated computational materials engineering, materials by design, computational materials design, three-dimensional materials physics and mesoscale physics. However, real materials have important crystallographic structures at multiple length scales, which evolve during processing and in service. Moreover, real materials properties can depend on the extreme tails in their structural and chemical distributions. This makes it critical to map structural distributions with sufficient resolution to resolve small structures and with sufficient statistics to capture the tails of distributions. For two-dimensional materials, there are high-resolution nondestructive probes of surface and near-surface structures with atomic or near-atomic resolution that can provide detailed structural, chemical and functional distributions over important length scales. Furthermore, there are no nondestructive three-dimensional probes with atomic resolution over the multiple length scales needed to understand most materials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Structural implications of the C-terminal tail in the catalytic and stability properties of manganese peroxidases from ligninolytic fungi

The variable C-terminal tail of manganese peroxidases, a group of enzymes involved in lignin degradation, is implicated in their catalytic and stability properties, as shown by new crystal structures, molecular-simulation and directed-mutagenesis data. Based on this structural–functional evaluation, short and long/extralong manganese peroxidase subfamilies have been accepted; the latter are characterized by exceptional stability, while it is shown for the first time that the former are able to oxidize other substrates at the same site where manganese(II) is oxidized. The genome of Ceriporiopsis subvermispora includes 13 manganese peroxidase (MnP) genes representative of the three subfamilies described in ligninolytic fungi, which share an Mn{sup 2+}-oxidation site and have varying lengths of the C-terminal tail. Short, long and extralong MnPs were heterologously expressed and biochemically characterized, and the first structure of an extralong MnP was solved. Its C-terminal tail surrounds the haem-propionate access channel, contributing to Mn{sup 2+} oxidation by the internal propionate, but prevents the oxidation of 2, 2′-azino-bis(3-ethylbenzothiazoline-6-sulfonate) (ABTS), which is only oxidized by short MnPs and by shortened-tail variants from site-directed mutagenesis. The tail, which is anchored by numerous contacts, not only affects the catalytic properties of long/extralong MnPs but is also associated with their high acidic stability. Cd{sup 2+} binds at the Mn{sup 2+}-oxidation site and competitively inhibits oxidation of both Mn{sup 2+} and ABTS. Moreover, mutations blocking the haem-propionate channel prevent substrate oxidation. This agrees with molecular simulations that position ABTS at an electron-transfer distance from the haem propionates of an in silico shortened-tail form, while it cannot reach this position in the extralong MnP crystal structure. Only small differences exist between the long and the extralong MnPs, which do not justify their classification as two different subfamilies, but they significantly differ from the short MnPs, with the presence/absence of the C-terminal tail extension being implicated in these differences.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

FINE STRAND-LIKE STRUCTURE IN THE SOLAR CORONA FROM MAGNETOHYDRODYNAMIC TRANSVERSE OSCILLATIONS

Current analytical and numerical modeling suggest the existence of ubiquitous thin current sheets in the corona that could explain the observed heating requirements. On the other hand, new high resolution observations of the corona indicate that its magnetic field may tend to organize itself in fine strand-like structures of few hundred kilometers widths. The link between small structure in models and the observed widths of strand-like structure several orders of magnitude larger is still not clear. A popular theoretical scenario is the nanoflare model, in which each strand is the product of an ensemble of heating events. Here, we suggest an alternative mechanism for strand generation. Through forward modeling of three-dimensional MHD simulations we show that small amplitude transverse MHD waves can lead in a few periods time to strand-like structure in loops in EUV intensity images. Our model is based on previous numerical work showing that transverse MHD oscillations can lead to Kelvin-Helmholtz instabilities that deform the cross-sectional area of loops. While previous work has focused on large amplitude oscillations, here we show that the instability can occur even for low wave amplitudes for long and thin loops, matching those presently observed in the corona. We show that the vortices generated from the instability are velocity sheared regions with enhanced emissivity hosting current sheets. Strands result as a complex combination of the vortices and the line-of-sight angle, last for timescales of a period, and can be observed for spatial resolutions of a tenth of loop radius.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

A simple-structured benzo[1,2-b:4,5-b’]dithiophene-based molecule as a third component enables organic solar cells with over 18.2% efficiency

In this study, research has shown that ternary strategy is an effective tool for improving the performance of organic solar cells (OSCs) and simple-structured small molecules with low-cost and wide bandgap which broadens the scope of the choice in third components recently attracted the attention of researchers. Herein, a small molecule with benzo[1,2-b:4,5-b’]dithiophene (BDT) core named BR-C12 which mixed well with PM6 has been designed and synthesized. Incorporating BR-C12 as third component into PM6:Y6, BR-C12 exhibits a complementary absorption with PM6 and Y6, promoted exciton dissociation and charge collection, reduced bimolecular recombination, resulting in more ordered molecular packing. The PM6:Y6:BR-C12 (1:1.2:0.1, weight ratio) OSC shows an improved power conversion efficiency (PCE) of 17.02% in comparison to host binary devises (16.42%). In addition, by employing BR-C12 as third component into PM6:L8-BO, the ternary device based on PM6:L8-BO:BR-C12 also achieves significant enhancement in device photovoltaic performance with a PCE of 18.26%. In addition, BR-C12-added ternary devices exhibit improved stability than binary ones. This work presents a method for constructing high-performance ternary OSCs and enriches the abundance of materials for the third components.

14 SOLAR ENERGY↗
DOE OSTI2015

Structural evolution of small ruthenium cluster anions

The structures of ruthenium cluster anions have been investigated using a combination of trapped ion electron diffraction and density functional theory computations in the size range from eight to twenty atoms. In this size range, three different structural motifs are found: Ru{sub 8}{sup −}–Ru{sub 12}{sup −} have simple cubic structures, Ru{sub 13}{sup −}–Ru{sub 16}{sup −} form double layered hexagonal structures, and larger clusters form close packed motifs. For Ru{sub 17}{sup −}, we find hexagonal close packed stacking, whereas octahedral structures occur for Ru{sub 18}{sup −}–Ru{sub 20}{sup −}. Our calculations also predict simple cubic structures for the smaller clusters Ru{sub 4}{sup −}–Ru{sub 7}{sup −}, which were not accessible to electron diffraction measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

NEAR-INFRARED K AND L' FLUX RATIOS IN SIX LENSED QUASARS

We examine the wavelength dependence of flux ratios for six gravitationally lensed quasars using K and L' images obtained at the Gemini North 8 m telescope. We select lenses with source redshifts z{sub s} < 2.8 so that K-band images probe rest-frame optical emission from accretion disks, while L'-band images probe rest-frame near-infrared flux emitted (in part) from the more extended surrounding torus. Since the observations correspond to different source sizes, the K and L' flux ratios are sensitive to structure on different scales and may be useful for studying small structure in the lens galaxies. Four of the six lenses show differences between K and L' flux ratios. In HE 0435-1223, SDSS 0246-0825, and HE 2149-2745, the differences may be attributable to known microlensing and/or intrinsic variability. In SDSS 0806+2006, the wavelength dependence is not easily attributed to known variations and may indicate the presence of substructure. By contrast, in Q0142-100 and SBS 0909+523 the K and L' flux ratios are consistent within the uncertainties. We discuss the utility of the current data for studying chromatic effects related to microlensing, dust extinction, and dark matter substructure.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Relating structure and composition with accessibility of a single catalyst particle using correlative 3-dimensional micro-spectroscopy

To understand how hierarchically structured functional materials operate, analytical tools are needed that can reveal small structural and chemical details in large sample volumes. Often, a single method alone is not sufficient to get a complete picture of processes happening at multiple length scales. Here we present a correlative approach combining three-dimensional X-ray imaging techniques at different length scales for the analysis of metal poisoning of an individual catalyst particle. The correlative nature of the data allowed establishing a macro-pore network model that interprets metal accumulations as a resistance to mass transport and can, by tuning the effect of metal deposition, simulate the response of the network to a virtual ageing of the catalyst particle. In conclusion, the developed approach is generally applicable and provides an unprecedented view on dynamic changes in a material’s pore space, which is an essential factor in the rational design of functional porous materials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Detecting and Testing for Structural Error in Computer Models with Application to the Community Atmospheric Model

Bayesian calibration/inversion methods for uncertain input parameters to simulation codes have generated an increasing amount of interest in the climate community in the recent years. This approach uses multiple disparate observational datasets related to the output of the simulator of interest to yield a probabilistic constraint on the uncertain inputs (i.e. probability distribution). A major challenge in applying Bayesian calibration methods to simulation codes is related to the possible presence of a large structural error in the output fields of interest; that is, the presence of discrepancy between the observed and the simulated output that is neither explained by the uncertainty in the inputs nor the observations. We present here methods to test for and visualize structural error in an ensemble of input-perturbed simulations. The methods are based on bootstrap (resmpling) test statistics and well-known metrics to quantify the difference between two probability distributions. The proposed methods are demonstrated using selected precipitation output fields of the Community Atmospheric Model (CAM), which are compared to observations provided by the Global Precipitation Climatology Project (GPCP). The methods are found to be useful in identifying regions and seasons with a large structural error. The proposed structural error detection methodology can be used to screen multiple observational datasets of interest for structural error, making it possible to retain only the datasets with a small structural error for use in Bayesian calibration. In addition, information about the amount of structural error can be valuable to model developers.

58 GEOSCIENCES↗