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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Cryo neutron crystallography demonstrates influence of RNA 2'-OH orientation on conformation, sugar pucker and water structure

The ribose 2'-hydroxyl is the key chemical difference between RNA and DNA and primary source of their divergent structural and functional characteristics. Macromolecular X-ray diffraction experiments typically do not reveal the positions of hydrogen atoms. Thus, standard crystallography cannot determine 2'-OH orientation (H2'-C2'-O2'-HO2' torsion angle) and its potential roles in sculpting the RNA backbone and the expansive fold space. Here, we report the first neutron crystal structure of an RNA, the Escherichia coli rRNA Sarcin-Ricin Loop (SRL). 2'-OD orientations were established for all 27 residues and revealed O-D bonds pointing toward backbone (O3', 13 observations), nucleobase (11) or sugar (3). Most riboses in the SRL stem region show a 2'-OD backbone-orientation. GAGA-tetraloop riboses display a 2'-OD base-orientation. An atypical C2'-endo sugar pucker is strictly correlated with a 2'-OD sugar-orientation. Neutrons reveal the strong preference of the 2'-OH to donate in H-bonds and that 2'-OH orientation affects both backbone geometry and ribose pucker. We discuss 2'-OH and water molecule orientations in the SRL neutron structure and compare with results from a solution phase 10 μs MD simulation. We demonstrate that joint cryo-neutron/X-ray crystallography offers an all-in-one approach to determine the complete structural properties of RNA, i.e. geometry, conformation, protonation state and hydration structure.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Dynamics and lipid membrane coupling of the RAS-RAF complex revealed via multiscale simulations

To gain molecular and mechanistic insights into initiation of the RAS-RAF signaling cascade, we developed and used a combination of multiscale simulation and experimental approaches. The influence and impact of the membrane on RAS and RAF proteins is a factor we are just beginning to understand and appreciate in more detail. Molecular simulation is an ideal methodology to further study this complicated relationship between the membrane and associated proteins. Our previous work using Multiscale Machine-learned Modeling Infrastructure investigated different lipid compositions solely around the KRAS4b protein and the interplay between protein behavior and these membrane environments. Multiscale Machine-learned Modeling Infrastructure uses machine learning to couple adjacent simulation scales and has been efficiently scaled across some of the world’s largest high-performance computers. Recently, we have expanded this multiresolution framework to include the all-atom simulation scale and to incorporate the RAF RBDCRD domains. Here, we present the overall analysis results from this new simulation campaign comprising a mixture of RAS and RAF RBDCRD proteins. Approximately 35,000 coarse-grained and 10,000 all-atom molecular dynamics simulations were completed, sampled from a variety of protein/lipid composition configurations that were generated from a micron-scale continuum simulation containing hundreds of copies of the proteins. Our studies suggest that orientations of the RAS-RBDCRD complex on the membrane occupy distinct configurational states, and the spatial patterns of lipid arrangements around these different protein states are unique to each state. The extent and size of lipid “fingerprints” imposed on the membrane by the RAS-RBDCRD protein complex are significantly larger than observed for just the RAS protein on its own. These protein complexes strongly associate, but we do not observe statistically significant preferred protein-protein orientations. These observations indicate that spatial colocalization of RAS-RBDCRD proteins in the same vicinity may be assisted by specific membrane environments, acting to increase the probability of signaling complex formation.

Carpenter, Timothy S. [Lawrence Livermore National↗
NASA NTRS1975

Orientational anisotropy in infant vision

Infants prefer to look at horizontal and vertical gratings rather than at oblique gratings only when they are at or near threshold spatial frequencies, as would be expected if acuity for oblique edges is lower than that for horizontal and vertical edges. That such a bias exists as early as 6 weeks of age suggests that the orientational asymmetry of the visual system depends on endogeneous maturation rather than exposure to a carpentered world.

Cohen Leehey, S.↗
DOE OSTI2021

Understanding the Reactions Between Fe and Se Binary Diffusion Couples

Spurred by recent discoveries of high-temperature superconductivity in Fe-Se based materials, the magnetic, electronic, and catalytic properties of iron-chalcogenides have drawn significant attention. Furthermore, much remains to be understood about the sequence of phase formation in these systems. In this work, we shed light on this issue by preparing a series of binary Fe-Se ultrathin diffusion couples via designed thin film precursors and investigating their structural evolution as a function of composition and annealing temperature. Two previously unreported Fe-Se phases crystallized during the deposition process on a nominally room-temperature Si substrate in the 27-33% and 37-47% Fe (atomic percent) composition regimes. Both phases completely decompose after annealing to 200°C in a nitrogen glovebox. At higher temperatures, the sequence of phase formation is governed by Se loss in the annealing process, consistent with what would be expected from the phase diagram. Films rich in Fe (53-59% Fe) crystalized during deposition as β-FeSe (P4/nmm) with preferred c-axis orientation to the amorphous SiO 2 substrate surface, providing a means to non-epitaxial self-assembly of crystallographically aligned, iron-rich β-FeSe for future research. Our findings suggest the crystallization of binary Fe-Se compounds at room temperature via near diffusionless transformations should be a significant consideration in future attempts to prepare metastable ternary and higher order compounds containing Fe and Se.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Non-Covalent Interactions and Helical Packing in Thiophene-Phenylene Copolymers: Tuning Solid-State Ordering and Charge Transport for Organic Field-Effect Transistors

In this study, we introduce two thiophene-phenylene-thiophene (TPT) polymers designed to leverage noncovalent intramolecular interactions to regulate main-chain conformation and enhance solid-state ordering. By incorporating unsubstituted thiophene (T) or bithiophene (2T) units, we reveal striking divergence in the thermal, morphological, and optoelectronic properties of the resulting films, facilitated by these noncovalent interactions. Using a combination of computational and experimental approaches, we show that annealing yields remarkably different polymer conformations and, consequently, charge transport properties. TPT-T undergoes a significant structural transformation, adopting a more planar backbone conformation and a highly crystalline, edge-on molecular orientation. In contrast, the introduction of a single additional thiophene unit in TPT-2T leads to a more isotropic molecular orientation with a slight preference for face-on alignment, resulting in a heterogeneous film structure that hinders charge transport despite achieving tighter molecular packing. Remarkably, despite being composed of achiral components, TPT-2T develops chirality upon annealing, indicating the formation of a helical conformation. Organic field-effect transistor measurements reveal that the well-ordered alignment in annealed TPT-T films results in higher charge carrier mobility and a narrower distribution of mobility values than in TPT-2T. These findings provide critical insights into the structure−property relationships of conjugated polymers, offering guidance for optimizing molecular design and processing strategies for highperformance organic electronic materials.

36 MATERIALS SCIENCE↗
NASA NTRS2007

Deployable System for Crash-Load Attenuation

An externally deployable honeycomb structure is investigated with respect to crash energy management for light aircraft. The new concept utilizes an expandable honeycomb-like structure to absorb impact energy by crushing. Distinguished by flexible hinges between cell wall junctions that enable effortless deployment, the new energy absorber offers most of the desirable features of an external airbag system without the limitations of poor shear stability, system complexity, and timing sensitivity. Like conventional honeycomb, once expanded, the energy absorber is transformed into a crush efficient and stable cellular structure. Other advantages, afforded by the flexible hinge feature, include a variety of deployment options such as linear, radial, and/or hybrid deployment methods. Radial deployment is utilized when omnidirectional cushioning is required. Linear deployment offers better efficiency, which is preferred when the impact orientation is known in advance. Several energy absorbers utilizing different deployment modes could also be combined to optimize overall performance and/or improve system reliability as outlined in the paper. Results from a series of component and full scale demonstration tests are presented as well as typical deployment techniques and mechanisms. LS-DYNA analytical simulations of selected tests are also presented.

Kellas, Sotiris↗
NASA NTRS2017

Concepts for Mars On-Orbit Robotic Sample Capture and Transfer

A potential Mars Sample Return (MSR) mission would require robotic autonomous capture and manipulation of an Orbital Sample (OS) toward returning the samples to Earth. An orbiter would capture the OS, manipulate to a preferential orientation for the samples, transition it through the steps required to break-the-chain with Mars, stowing it in a containment vessel or an Earth Entry Vehicle (EEV) and providing redundant containment to the OS (for example by closing and sealing the lid of the EEV). In this paper, we discuss the trade-space of concepts generated for both the individual aspects of capture and manipulation of the OS as well as concepts for the end-to-end system. Notably, we discuss concepts for OS capture, manipulation of the OS to orient it to a preferred configuration, and steps for transitioning the OS between different stages of manipulation, ultimately securing it in a containment vessel or Earth Entry Vehicle.

Chamberlian-Simon, Brendan↗
NASA NTRS2017

Concepts for Mars On-Orbit Robotic Sample Capture and Transfer

A potential Mars Sample Return (MSR) mission could require robotic autonomous capture and manipulation of an Orbital Sample (OS) before returning the samples to Earth. In one scenario, an orbiter would capture the OS, manipulate to a preferential orientation, transition it through the steps required to break-the-chain with Mars, stowing it in a containment vessel or an Earth Entry Vehicle (EEV) and providing redundant containment to the OS (for example by closing and sealing the lid of the EEV). In this paper, we discuss the trade-space of concepts generated for both the individual aspects of capture and manipulation of the OS, as well as concepts for the end-to-end system. Notably, we discuss concepts for OS capture, manipulation of the OS to orient it to a preferred configuration, and steps for transitioning the OS between different stages of manipulation, ultimately securing it in a containment vessel or Earth Entry Vehicle.

Chamberlian-Simon, Brendan↗
NASA NTRS2017

Concepts for Mars On-Orbit Robotic Sample Capture and Transfer

A potential Mars Sample Return (MSR) mission could require robotic autonomous capture and manipulation of an Orbital Sample (OS) before returning the samples to Earth. In one scenario, an orbiter would capture the OS, manipulate to a preferential orientation, transition it through the steps required to break-the-chain with Mars, stowing it in a containment vessel or an Earth Entry Vehicle (EEV) and providing redundant containment to the OS (for example by closing and sealing the lid of the EEV). In this paper, we discuss the trade-space of concepts generated for both the individual aspects of capture and manipulation of the OS, as well as concepts for the end-to-end system. Notably, we discuss concepts for OS capture, manipulation of the OS to orient it to a preferred configuration, and steps for transitioning the OS between different stages of manipulation, ultimately securing it in a containment vessel or Earth Entry Vehicle.

Ohta, Preston↗
NASA NTRS1976

Ice crystal growth in water vapor at high saturation

A simple technique is presented for estimating the energy of formation of monolayer icelike clusters at ice-vapor interfaces. Under the assumptions that the ice surfaces are smooth and sparsely covered with monomers, dimers, etc., in near equilibrium with the vapor, and that the bond energies and configurational entropy dominate the energy of formation, it is found that the basal surfaces prefer triangular embryos with an orientation which reverses from layer to layer, whereas the most stable clusters on the prism surfaces are rectangular in configuration. The preferred prism clusters are determined to have a significantly lower critical energy of formation than the basal clusters due to differences in both corner free energy and configurational entropy. This phenomenon provides a mechanism for strongly anisotropic crystal growth at high saturations.

Bartley, D. L.↗
NASA NTRS1976

Crystalline embryos at ice-vapor interfaces

The nucleation of small monolayer ice-like clusters at the basal and prism ice-vapor interfaces is considered. It is found that the basal surfaces prefer triangular embryos with an orientation that reverses from layer to layer, whereas the most stable clusters on the prism surfaces are rectangular in configuration. At any given saturation ratio, the preferred prism clusters are found to have a critical energy of formation significantly lower than that of the basal clusters, basically because of differences in cluster corner free energies.

Bartley, D. L.↗
NASA NTRS2004

Analysis of Orientation-dependence of Martian Gullies

The recent discovery of small Martian gullies has stimulated debate about the role that water plays on the Martian surface under current or recent conditions. Of critical importance in evaluating various gully hypotheses is reliable morphometric and orientation data. The former centers on such questions as whether the water (or another fluid) emanated from a surface or sub-surface source and the duration of flow. The latter ties into whether solar insolation has an important effect on formation of the initial water source and subsequent mobilization. Initial studies of gullies indicated a poleward orientation dependence, an observation which has recently been challenged. Herein we investigate the orientation of Martian gullies and the dependence of various parameters on the orientation. Whereas previous studies have been global or through most of the southern hemisphere, we focus on several specific regions. This approach offers some advantages in that regional variations are factored out, such that of lithology, ground water table depth (if any), surface thermal properties, and other parameters are more or less the same in a given region. Differences in gully attributes as a function of orientation within a region can more easily be attributable to solar insolation effects than is the case for global statistics. We use the orientation to constrain several classes of gully formation hypotheses. 1) A favored orientation toward the pole across all regions could indicate a process dominated by melting of cold trapped ice, snow, or condensed volatiles from incident sunlight during summer under current conditions. 2) Variations among all regions would be more consistent with mechanisms less strongly tied to current solar insolation, such as geothermal heating of ice. 3) Favored orientations within specific regions, but differing among regions, could indicate a preference for poleward ices and melting, with orientation being a function of age and dependent on variations in obliquity and precision. We find that the gullies fall into either categories 2 or 3, but not 1, indicating the recent melting of cold trapped condensates is unlikely the sole formation mechanism.

Mohan, S.↗
NASA NTRS1992

Crystalline orientations of Tl2Ba2Ca2Cu3O(x) grains on MgO, SrTiO3, and LaAlO3 substrates

Crystalline orientations of Tl2Ba2Ca2Cu3O(x) grains in magnetron sputtered films on MgO (001), SrTiO3 (001), and LaAlO3 (001) substrates were investigated by scanning electron microscopy. In contrast to the nearly single crystalline films on the lattice matched substrates SrTiO3 and LaAlO3, films on the MgO (001) substrate, being polycrystalline in nature, exhibit several preferred in-plane grain orientations. These orientations agree well with a simplified theory of near-coincidence site lattices between Tl2Ba2Ca2Cu3O(x) and MgO.

Liou, S. H.↗
DOE OSTI2025

Hierarchical domain structures in buckled ferroelectric free sheets

Flat elastic sheets tend to display wrinkles and folds. From pieces of clothing down to two-dimensional crystals, these corrugations appear in response to strain generated by sheet compression or stretching, thermal or mechanical mismatch with other elastic layers, or surface tension. Extensively studied in metals, polymers and, — more recently — in van der Waals exfoliated layers, with the advent of thin single crystal freestanding films of complex oxides, researchers are now paying attention to novel microstructural effects induced by bending ferroelectric-ferroelastics, where polarization is strongly coupled to lattice deformation. Here we show that wrinkle undulations in BaTiO3 sheets bonded to a viscoelastic substrate transform into a buckle delamination geometry when transferred onto a rigid substrate. Using spatially resolved techniques at different scales (Raman, scanning probe and electron microscopy), we show how these delaminations in the free BaTiO3 sheets display a self-organization of ferroelastic domains along the buckle profile that strongly differs from the more studied sinusoidal wrinkle geometry. Moreover, we disclose the hierarchical distribution of a secondary set of domains induced by the misalignment of these folding structures from the preferred in-plane crystallographic orientations. Our results disclose the relevance of the morphology and orientation of buckling instabilities in ferroelectric free sheets, for the stabilization of different domain structures, pointing to new routes for domain engineering of ferroelectrics in flexible oxide sheets.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Buckybowls as gas adsorbents: binding of gaseous pollutants and their electric-field induced release

Here, the adsorption of nitric oxide and nitrogen dioxide (NO x ) to the Buckybowls sumanene and corannulene was investigated. Binding energies were up to 1.8x larger than for coronene as the planar analogue, demonstrating the advantages of Buckybowls for gas adsorption. In agreement with previous reports on carbon dioxide and methane adsorption, the favorable binding energies for NO x were shown to be associated with the curvature of the Buckybowls. It is shown that applying an electric field along the bowl symmetry axis modifies the bowl curvatures and impacts adsorbate binding energies, including the potential to desorb adsorbates. As a proof of concept, it is shown that applying electric fields of different strengths and orientations selectively controls sumanene's preference to bind nitric oxide, nitrogen dioxide, and carbon dioxide, suggesting potential applications for dynamically tunable gas adsorption. Moreover, it is demonstrated that adsorbates can be desorbed by applying suitable electric field strengths, allowing cleaning of the Buckybowls for renewed usage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1975

Lunar crater chains of non-impact origin

Apollo 15, 16, and 17 photographs were scanned for lunar crater chains consisting of three or more aligned craters with similar states of degradation, and the origin of these chains is considered. The mode of origin for mare crater chains appears to be associated with either collapsed lava tubes or cinder cones, while the origin of highland crater chains generally seems to involve highland volcanoes. Crater chains from mare regions range from 20 to 40 km long and appear to have no preferred structural control of their orientation. Highland crater chains range from 1 to 113 km long and may be structurally controlled by the lunar grid system.

Eppler, D.↗
DOE OSTI2021

Atomistic Mechanics of Torn Back Folded Edges of Triangular Voids in Monolayer WS 2

Triangular nanovoids in 2D materials transition metal dichalcogenides have vertex points that cause stress concentration and lead to sharp crack propagation and failure. Here, the atomistic mechanics of back folding around triangular nanovoids in monolayer WS 2 sheets is examined. Combining atomic-resolution images from annular dark-field scanning transmission electron microscopy with reactive molecular modelling, it is revealed that the folding edge formation has statistical preferences under geometric conditions based on the orientation mismatch. It is further investigated how loading directions and strong interlayer friction, interplay with WS 2 lattice's crack preference, govern the deformation and fracture pattern around folding edges. Finally, these results provide fundamental insights into the combination of fracture and folding in flexible monolayer crystals and the resultant Moiré lattices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Engineering the Microstructure and Morphology of Explosive Films via Control of Interfacial Energy

Physical vapor deposition of organic explosives enables growth of polycrystalline films with a unique microstructure and morphology compared to the bulk material. This study demonstrates the ability to control crystal orientation and porosity in pentaerythritol tetranitrate films by varying the interfacial energy between the substrate and the vapor-deposited explosive. Additionally, variation in density, porosity, surface roughness, and optical properties is achieved in the explosive film, with significant implications for initiation sensitivity and detonation performance of the explosive material. Various surface science techniques, including angle-resolved X-ray photoelectron spectroscopy and multiliquid contact angle analysis, are utilized to characterize interfacial characteristics between the substrate and explosive film. Optical microscopy and scanning electron microscopy of pentaerythritol tetranitrate surfaces and fracture cross sections illustrate the difference in morphology evolution and the microstructure achieved through surface energy modification. X-ray diffraction studies with the Tilt-A-Whirl three-dimensional pole figure rendering and texture analysis software suite reveal that high surface energy substrates result in a preferred (110) out-of-plane orientation of pentaerythritol tetranitrate crystallites and denser films. Low surface energy substrates create more randomly textured pentaerythritol tetranitrate and lead to nanoscale porosity and lower density films. This work furthers the scientific basis for interfacial engineering of polycrystalline organic explosive films through control of surface energy, enabling future study of dynamic and reactive detonative phenomena at the microscale. Results of this study also have potential applications to active pharmaceutical ingredients, stimuli-responsive polymer films, organic thin film transistors, and other areas.

36 MATERIALS SCIENCE↗