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All sources NASA NTRS DOE OSTI

DOE OSTI2022

Comparison of PsbQ and Psb27 in photosystem II provides insight into their roles

Photosystem II (PSII) catalyzes the oxidation of water at its active site that harbors a high-valent inorganic Mn 4 CaO x cluster called the oxygen-evolving complex (OEC). Extrinsic subunits generally serve to protect the OEC from reductants and stabilize the structure, but diversity in the extrinsic subunits exists between phototrophs. Recent cryo-electron microscopy experiments have provided new molecular structures of PSII with varied extrinsic subunits. We focus on the extrinsic subunit PsbQ, that binds to the mature PSII complex, and on Psb27, an extrinsic subunit involved in PSII biogenesis. PsbQ and Psb27 share a similar binding site and have a four-helix bundle tertiary structure, suggesting they are related. Here, we use sequence alignments, structural analyses, and binding simulations to compare PsbQ and Psb27 from different organisms. We find no evidence that PsbQ and Psb27 are related despite their similar structures and binding sites. Evolutionary divergence within PsbQ homologs from different lineages is high, probably due to their interactions with other extrinsic subunits that themselves exhibit vast diversity between lineages. This may result in functional variation as exemplified by large differences in their calculated binding energies. Psb27 homologs generally exhibit less divergence, which may be due to stronger evolutionary selection for certain residues that maintain its function during PSII biogenesis which is consistent with their more similar calculated binding energies between organisms. Previous experimental inconsistencies, low confidence binding simulations, and recent structural data suggest that Psb27 is likely to exhibit flexibility that may be an important characteristic of its activity. Furthermore, the analysis provides insight into the functions and evolution of PsbQ and Psb27, and an unusual example of proteins with similar tertiary structures and binding sites that probably serve different roles.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Architecting the Third Dimension of Electrochemical Energy Storage

Three-dimensional (3D) architectural design has emerged as a powerful strategy to push electrochemical energy storage (EES) devices beyond the intrinsic limitations of conventional two-dimensional (2D) electrodes. While planar architectures enable high packing density and mature manufacturing, they suffer from limited ion transport and low active-material loading. In contrast, 3D architectures introduce low-tortuosity networks and high surface area that enhance charge and mass transport while supporting thick, high mass-loading electrodes. However, their practicality remains hindered by challenges in volumetric density, mechanical stability, and large-scale manufacturability. Here, this Perspective examines the key evaluation and design principles that govern 3D device performance. We discuss the fundamental trade-offs between porosity, volumetric density, and mechanical stability that shape 3D design and highlight emerging strategies for integrating materials engineering, structural optimization, device integration, computational modeling, and scalable manufacturing. By aligning structural functionality with manufacturability, 3D architectures can evolve from laboratory prototypes to commercially viable energy storage systems.

25 ENERGY STORAGE↗

NASA NTRS1983

Control of large thermal distortions in a cryogenic wind tunnel

The National Transonic Facility (NTF) is a research wind tunnel capable of operation at temperatures down to 89K (160 R) and pressures up to 900,000 Pa (9 atmospheres) to achieve Reynolds numbers approaching 120,000,000. Wide temperature excursions combined with the precise alignment requirements of the tunnel aerodynamic surfaces imposed constraints on the mechanisms supporting the internal structures of the tunnel. The material selections suitable for this application were also limited. A general design philosophy of utilizing a single fixed point for each linear degree of freedom and guiding the expansion as required was adopted. These support systems allow thermal expansion to take place in a manner that minimizes the development of thermally induced stresses while maintaining structural alignment and resisting high aerodynamic loads. Typical of the support mechanisms are the preload brackets used in the fan shroud system and the Watts linkage used to support the upstream nacelle. The design of these mechanisms along with the basic design requirements and the constraints imposed by the tunnel system are discussed.

Gustafson, J. C.↗

DOE OSTI2023

RCSB Protein Data Bank: visualizing groups of experimentally determined PDB structures alongside computed structure models of proteins

Recent advances in Artificial Intelligence and Machine Learning (e.g., AlphaFold, RosettaFold, and ESMFold) enable prediction of three-dimensional (3D) protein structures from amino acid sequences alone at accuracies comparable to lower-resolution experimental methods. These tools have been employed to predict structures across entire proteomes and the results of large-scale metagenomic sequence studies, yielding an exponential increase in available biomolecular 3D structural information. Given the enormous volume of this newly computed biostructure data, there is an urgent need for robust tools to manage, search, cluster, and visualize large collections of structures. Equally important is the capability to efficiently summarize and visualize metadata, biological/biochemical annotations, and structural features, particularly when working with vast numbers of protein structures of both experimental origin from the Protein Data Bank (PDB) and computationally-predicted models. Moreover, researchers require advanced visualization techniques that support interactive exploration of multiple sequences and structural alignments. This paper introduces a suite of tools provided on the RCSB PDB research-focused web portal RCSB. org, tailor-made for efficient management, search, organization, and visualization of this burgeoning corpus of 3D macromolecular structure data.

3D visualization↗

DOE OSTI2025

Enhancing cathode composites with conductive alignment synergy for solid-state batteries

Enhancing transport and chemomechanical properties in cathode composites is crucial for the performance of solid-state batteries. Our study introduces the filler-aligned structured thick (FAST) electrode, which notably improves mechanical strength and ionic/electronic conductivity in solid composite cathodes. The FAST electrode incorporates vertically aligned nanoconducting carbon nanotubes within an ion-conducting polymer electrolyte, creating a low-tortuosity electron/ion transport path while strengthening the electrode’s structure. This design not only mitigates recrystallization of the polymer electrolyte but also establishes a densified local electric field distribution and accelerates the migration of lithium ions. The FAST electrode showcases outstanding electrochemical performance with lithium iron phosphate as the active material, achieving a high capacity of 148.2 milliampere hours per gram at 0.2 C over 100 cycles with substantial material loading (49.3 milligrams per square centimeter). This innovative electrode design marks a remarkable stride in addressing the challenges of solid-state lithium metal batteries.

Science & Technology - Other Topics↗

DOE OSTI2023

Predicted structural proteome of Sphagnum divinum and proteome-scale annotation

Sphagnum-dominated peatlands store a substantial amount of terrestrial carbon. The genus is undersampled and under-studied. No experimental crystal structure from any Sphagnum species exists in the Protein Data Bank and fewer than 200 Sphagnum-related genes have structural models available in the AlphaFold Protein Structure Database. Tools and resources are needed to help bridge these gaps, and to enable the analysis of other structural proteomes now made possible by accurate structure prediction. We present the predicted structural proteome (25,134 primary transcripts) of Sphagnum divinum computed using AlphaFold, structural alignment results of all high-confidence models against an annotated nonredundant crystallographic database of over 90,000 structures, a structure-based classification of putative Enzyme Commission (EC) numbers across this proteome, and the computational method to perform this proteome-scale structure-based annotation.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Transformation between elastic dipoles, quadrupoles, octupoles, and hexadecapoles driven by surfactant self-assembly in nematic emulsion

Emulsions comprising isotropic fluid drops within a nematic host are of interest for applications ranging from biodetection to smart windows, which rely on changes of molecular alignment structures around the drops in response to chemical, thermal, electric, and other stimuli. We show that absorption or desorption of trace amounts of common surfactants can drive continuous transformations of elastic multipoles induced by the droplets within the uniformly aligned nematic host. Out-of-equilibrium dynamics of director structures emerge from a controlled self-assembly or desorption of different surfactants at the drop-nematic interfaces, with ensuing forward and reverse transformations between elastic dipoles, quadrupoles, octupoles, and hexadecapoles. We characterize intertransformations of droplet-induced surface and bulk defects, probe elastic pair interactions, and discuss emergent prospects for fundamental science and applications of the reconfigurable nematic emulsions.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Global ion heating/transport during merging spherical tokamak formation

Here we report global ion heating/transport characteristics of magnetic reconnection during merging spherical tokamak formation experiment on TS-6 (TS-3U). Using the 96CH/320CH ultra high resolution ion Doppler tomography diagnostics, the full- 2 D imaging measurement clearly revealed that magnetic reconnection initially forms localized hot spots in the downstream region of outflow jet with inboard/outboard asymmetry (more deposition in the high field side) but the continuous accumulation of the heating coupled with transport process expands the high temperature region globally and forms characteristic poloidally ring-like structure aligned with field lines. The dynamic ion heating/transport process is also affected by the polarity of toroidal field and poloidally tilted/rotating global structure has experimentally been found both during and after merging. The characteristic poloidal asymmetry gets flipped when toroidal field direction is reversed and it was found that higher temperature appears in the positive potential side, which is opposite to the conventional understanding/prediction of guide field reconnection. Through the parallel acceleration process coupled with global heat transport, poloidally asymmetric non-classical feature has experimentally been found for the first time.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1993

The vertical disk structure of the edge-on spiral galaxy NGC 3079

NGC 3079 is an edge-on SB(s)c galaxy at a redshift of 1225 km/s relative to the Local Group. Earlier researchers found a spectacular 'figure-eight' radio structure aligned along the minor axis of the galaxy, centered on the nucleus, and extending 3 kpc above and below the plane. The geometry of this structure and the evidence of unusually high nuclear gas velocities suggest that a wind-type outflow from the nucleus is taking place. The disk of NGC 3079 is also remarkable: it is extremely rich in H 2 regions and is the only unambiguous example of a galaxy outside M31 and our own Galaxy to exhibit 'Heiles-like' shells. Other researchers have also identified a nebulosity with a ragged X-shaped morphology formed by a system of lumpy filaments with individual lengths of 3 - 5 kpc. They suggest that this material is ambient halo gas entrained into the boundary layers of the nuclear outflow. The complex structure of the line emission in NGC 3079 makes this object an ideal target for an imaging spectroscopic study. The present paper reports the preliminary results of such a study.

Veilleux, S.↗

NASA NTRS1983

Latitudinal and field-aligned cosmic ray gradients 2 to 5 AU Voyagers 1 and 2 and IMP 8

Results are presented showing that the contemporary picture of a relatively small heliocentric radial gradient is generally correct. They emphasize that such a gradient should really be thought of in terms of field-aligned structures since the cosmic ray populations tend to 'corotate' locally with the interplanetary field structure. Nonuniform latitudinal gradients of approximately 2 to 5 percent/deg in structures lasting 10 to 30 days are identified unambiguously. Additional evidence is seen for somewhat smaller latitudinal gradients often north to south and probably mixed with small field-aligned gradients of less than 1 percent/AU that persist for several solar rotations. It is suggested that these smallest ephemeral latitudinal gradients manifest themselves by affecting the degree of irregularity in diurnal variations of high latitude neutron monitors.

Roelof, E. C.↗

NASA NTRS2023

Anisotropic Mach Cone Aligned Mesh Adaptation for Low Boom Simulations

An automated off-body Mach cone aligned structured curvilinear grid generation procedure is presented for near-field computational fluid dynamics simulations. This procedure combines output-based indicators and mesh redistribution to perform anisotropic mesh adaptation while maintaining Mach cone alignment. Automation is achieved through a novel direction-based adaptation indicator formulation. The adaptation procedure is demonstrated on the JAXA Wing Body geometry and X-59 C608 demonstrator model from the Second and Third AIAA Sonic Boom Prediction Workshops, respectively. It is demonstrated that anisotropic mesh adaptation may result in a greater than fifty percent reduction in resource usage required to achieve the same level of accuracy as uniform and user constructed Mach cone aligned grids for near-field pressure signatures, ground-level overpressure signatures, and loudness metrics.

CST↗

NASA NTRS2023

Anisotropic Mach Cone Aligned Mesh Adaptation for Low Boom Simulations

CST↗

NASA NTRS1987

Filamentary structures in the magnetotail lobes

The observations of plasmas which may be the source population for polar cap arcs are reported. This population consists of energetic plasma contained within filamentary structures aligned approximately parallel to the XZ plane. Using a combination of plasma, particle, and magnetic field data for several events, it is established that the filaments have their origin in the plasma sheet or its adjacent boundary layer, and that the structures protrude into the lobe region. In a number of cases, a correlation between the convection pattern and the IMF B(Z) can be inferred. This is in agreement with the observed characteristics of polar cap arcs, observations of which are correlated with a northward directed IMF. The presence of field-aligned currents suggests that field-aligned acceleration may occur between the observing satellite and earth.

Huang, C. Y.↗

NASA NTRS2016

Double Sided Si(Ge)/Sapphire/III-Nitride Hybrid Structure

One aspect of the present invention is a double sided hybrid crystal structure including a trigonal Sapphire wafer containing a (0001) C-plane and having front and rear sides. The Sapphire wafer is substantially transparent to light in the visible and infrared spectra, and also provides insulation with respect to electromagnetic radio frequency noise. A layer of crystalline Si material having a cubic diamond structure aligned with the cubic <111> direction on the (0001) C-plane and strained as rhombohedron to thereby enable continuous integration of a selected (SiGe) device onto the rear side of the Sapphire wafer. The double sided hybrid crystal structure further includes an integrated III-Nitride crystalline layer on the front side of the Sapphire wafer that enables continuous integration of a selected III-Nitride device on the front side of the Sapphire wafer.

Park, Yeonjoon↗

NASA NTRS2017

Method of Fabricating Double Sided Si(Ge)/Sapphire/III-Nitride Hybrid Structure

Park, Yeonjoon↗

NASA NTRS1999

Electrical Field Effects in Phthalocyanine Film Growth by Vapor Deposition

Phthalocyanine, an organic material, is a very good candidate for non-linear optical application, such as high-speed switching and optical storage devices. Phthalocyanine films have been synthesized by vapor deposition on quartz substrates. Some substrates were coated with a very thin gold film for introducing electrical field. These films have been characterized by surface morphology, material structure, chemical and thermal stability, non-linear optical parameters, and electrical behaviors. The films have excellent chemical and optical stability. However, the surface of these films grown without electrical field shows flower-like morphology. When films are deposited under an electrical field ( an aligned structure is revealed on the surface. A comparison of the optical and electrical properties and the growth mechanism for these films grown with and without an electrical field will be discussed.

Banks, Curtis E.↗

DOE OSTI2022

Diversity and conservation of plant small secreted proteins associated with arbuscular mycorrhizal symbiosis

Arbuscular mycorrhizal symbiosis (AMS) is widespread mutualistic association between plants and fungi, which plays an essential role in nutrient exchange, enhancement in plant stress resistance, development of host, and ecosystem sustainability. Previous studies have shown that plant small secreted proteins (SSPs) are involved in beneficial symbiotic interactions. However, the role of SSPs in the evolution of AMS has not been well studied yet. In this study, we performed computational analysis of SSPs in 60 plant species and identified three AMS-specific ortholog groups containing SSPs only from at least 30% of the AMS species in this study and three AMS-preferential ortholog groups containing SSPs from both AMS and non-AMS species, with AMS species containing significantly more SSPs than non-AMS species. We found that independent lineages of monocot and eudicot plants contained genes in the AMS-specific ortholog groups and had significant expansion in the AMS-preferential ortholog groups. Also, two AMS-preferential ortholog groups showed convergent changes, between monocot and eudicot species, in gene expression in response to arbuscular mycorrhizal fungus Rhizophagus irregularis. Furthermore, conserved cis-elements were identified in the promoter regions of the genes showing convergent gene expression. We found that the SSPs, and their closely related homologs, in each of three AMS-preferential ortholog groups, had some local variations in the protein structural alignment. We also identified genes co-expressed with the Populus trichocarpa SSP genes in the AMS-preferential ortholog groups. This first plant kingdom-wide analysis on SSP provides insights on plant-AMS convergent evolution with specific SSP gene expression and local diversification of protein structures.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1992

Multiple jets from the young star IRAS 21334 + 5039

The source IRAS 21334 + 5039, a young stellar object (YSO) with broad CO outflow velocity profiles, was imaged in the 1-2 micron region with broad-band J, H, and K filters, and with a Fabry-Perot set to the molecular hydorgen v = 1-0 S(1) line, the hydrogen Br-gamma recombination line, and the neighboring continua. At 2 microns the source has an elongated continuum emission structure centered on the star. The structure has very blue tips, with a weak VLA 6 cm continuum source coincident with one of them. Strong molecular hydrogen emission appears as bow-shaped arcs oriented along an axis perpendicular to the continuum emission, and as a weaker structure aligned with it. Both the continuum and the molecular hydrogen emission are most likely produced by jets, possibly emanating in multiple directions from the central source at large angles to each other. While jets are a common feature of young stars, this source provides solid evidence for multiple jet structures.

Smith, Howard A.↗