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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
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↗
NASA NTRS1987

On the interaction of small and large eddies in two dimensional turbulent flows

Some results concerning the interaction of small and large eddies to two dimensional turbulent flows are presented. It is shown that the amplitude of small structures decays exponentially to a small value, and from this is inferred a simplified interaction law of small and large eddies. Beside their intrinsic interest for the understanding of the physics of turbulence, these results lead to new numerical schemes to be studied in a separate work.

Foias, C.↗
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↗
NASA NTRS1976

Large eddy numerical simulations of turbulent flows

Large eddy simulations are a numerical technique in which large scale turbulent structures are explicitly computed and the small structures are modelled. Arguments for believing this method to be superior to more conventional approaches are given, the basis of the method is given, and some typical results displayed. The results show that the method does have enormous promise, but much further development is required.

Ferziger, J. H.↗
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↗
NASA NTRS1986

Lightweight, Nesting Struts

Hollow cones easily assembled to form trusses. Struts made of graphite-fiber-reinforced epoxy resin tapered for stiffness and compact nesting for transportation. Developed for building large truss structures in space. Useful on Earth in small structures where great strength not required.

Gates, R. M.↗
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↗
NASA NTRS1985

Ultraviolet interstellar absorption toward stars in the Small Magellanic Cloud. III - The structure and kinematics of the Small Magellanic Cloud

The structural and kinematic properties of the Small Magellanic Cloud (SMC) were studied by combining IUE satellite observations of individual bright stars (Sk 159 and HD 5980) with existing optical and radio data. It is shown that the SMC has a complex structure due to gravitational interaction with the Milky Way and the Large Magellanic Cloud (LMC). Stars observed in the southwest regions of the SMC were associated with the 134 km/s H I complex. H II regions in the SMC were distributed according to a rotational velocity of 167 km/s. All IUE high-dispersion targets exhibit ultraviolet absorption near 100 km/s and 200 km/s. It is shown that the absorption arises in the widespread H I complexes at velocities similar to the H II regions. Some possible explanations for the origin of H II and H I regions in the SMC are discussed. The locations of the nine high-dispersion IUE targets in the SMC are given.

Fitzpatrick, E. L.↗
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↗