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At least 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Neutral hydrogen associated with shells and other fine structure in NGC 2865: A dynamically young elliptical?

We report the discovery of neutral hydrogen in a second elliptical galaxy with shells, NGC 2865. Very Large Array (VLA) images reveal an association between the neutral hydrogen (H I) and the fine structure (shells, tails, and loops) in the galaxy. Similar to what we previously observed in NGC 5128 (Centaurus A), most of the 6 x 10(exp 8)/h(exp 2) solar mass of cold gas is found in a broken ring in the outer regions of NGC 2865 (beyond 0.5D(sub 25)) and is displaced to the outside of the shells and loops. The measured velocities cover a range of 500 km/s around the systematic velocity. The velocity field of the outer H I has the same sense and magnitude (and line of nodes) as that of the stars in the elliptical body. Although NGC 2865 appears to be a relaxed elliptical galaxy, deep images, photometry, and spectroscopy suggest that the galaxy might be the recent (less than 7 Gyr) product of a major disk-disk merger -- a 'dynamically young elliptical.' Our H I data support this hypothesis. Nevertheless, the association between gas and stellar fine structure, with gas displaced outward from the stars in projected position, implies gas motions not predicted by any of the current merger scenarios. Using the H I ring and assuming nearly circular motion, we measure M/L(sub B) at large radii (4 x 0.5D(sub 25)). We find M/L(sub B) = 33 +/- 4 h, a factor of 5 greater than the value of M/L(sub B) found for the central regions, indicating the presence of a dark halo.

Schiminovich, D.↗
DOE OSTI2025

FlbB forms a distinctive ring essential for periplasmic flagellar assembly and motility in Borrelia burgdorferi

Spirochetes are a widespread group of bacteria with a distinct morphology. Some spirochetes are important human pathogens that utilize periplasmic flagella to achieve motility and host infection. The motors that drive the rotation of periplasmic flagella have a unique spirochete-specific feature, termed the collar, crucial for the flat-wave morphology and motility of the Lyme disease spirochete Borrelia burgdorferi. Here, we deploy cryo-electron tomography and subtomogram averaging to determine high-resolution in-situ structures of the B. burgdorferi flagellar motor. Comparative analysis and molecular modeling of in-situ flagellar motor structures from B. burgdorferi mutants lacking each of the known collar proteins (FlcA, FlcB, FlcC, FlbB, and Bb0236/FlcD) uncover a complex protein network at the base of the collar. Importantly, our data suggest that FlbB forms a novel periplasmic ring around the rotor but also acts as a scaffold supporting collar assembly and subsequent recruitment of stator complexes. The complex protein network based on the FlbB ring effectively bridges the rotor and 16 torque-generating stator complexes in each flagellar motor, thus contributing to the specialized motility and lifestyle of spirochetes in complex environments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

In Situ Structural Observation of a Substrate- and Peroxide-Bound High-Spin Ferric-Hydroperoxo Intermediate in the P450 Enzyme CYP121

The P450 enzyme CYP121 from Mycobacterium tuberculosis catalyzes a carbon–carbon (C–C) bond coupling cyclization of the dityrosine substrate containing a diketopiperazine ring, cyclo(l-tyrosine-l-tyrosine) (cYY). An unusual high-spin (S = 5/2) ferric intermediate maximizes its population in less than 5 ms in the rapid freeze-quenching study of CYP121 during the shunt reaction with peracetic acid or hydrogen peroxide in acetic acid solution. Here, we show that this intermediate can also be observed in the crystalline state by EPR spectroscopy. By developing an on-demand-rapid-mixing method for time-resolved serial femtosecond crystallography with X-ray free-electron laser (tr-SFX-XFEL) technology covering the millisecond time domain and without freezing, we structurally monitored the reaction in situ at room temperature. After a 200 ms peracetic acid reaction with the cocrystallized enzyme–substrate microcrystal slurry, a ferric-hydroperoxo intermediate is observed, and its structure is determined at 1.85 Å resolution. The structure shows a hydroperoxyl ligand between the heme and the native substrate, cYY. The oxygen atoms of the hydroperoxo are 2.5 and 3.2 Å from the iron ion. The end-on binding ligand adopts a near-side-on geometry and is weakly associated with the iron ion, causing the unusual high-spin state. This compound 0 intermediate, spectroscopically and structurally observed during the catalytic shunt pathway, reveals a unique binding mode that deviates from the end-on compound 0 intermediates in other heme enzymes. The hydroperoxyl ligand is only 2.9 Å from the bound cYY, suggesting an active oxidant role of the intermediate for direct substrate oxidation in the nonhydroxylation C–C bond coupling chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Characterization of SETD3 methyltransferase–mediated protein methionine methylation

Most characterized protein methylation events encompass arginine and lysine N-methylation, and only a few cases of protein methionine thiomethylation have been reported. Newly discovered oncohistone mutations include lysine-to-methionine substitutions at positions 27 and 36 of histone H3.3. In these cases, the methionine substitution localizes to the active-site pocket of the corresponding histone lysine methyltransferase, thereby inhibiting the respective transmethylation activity. SET domain–containing 3 (SETD3) is a protein (i.e. actin) histidine methyltransferase. Here, we generated an actin variant in which the histidine target of SETD3 was substituted with methionine. As for previously characterized histone SET domain proteins, the methionine substitution substantially (76-fold) increased binding affinity for SETD3 and inhibited SETD3 activity on histidine. Unexpectedly, SETD3 was active on the substituted methionine, generating S-methylmethionine in the context of actin peptide. The ternary structure of SETD3 in complex with the methionine-containing actin peptide at 1.9 Å resolution revealed that the hydrophobic thioether side chain is packed by the aromatic rings of Tyr 312 and Trp 273 , as well as the hydrocarbon side chain of Ile 310 . Our results suggest that placing methionine properly in the active site—within close proximity to and in line with the incoming methyl group of SAM—would allow some SET domain proteins to selectively methylate methionine in proteins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Influence of Ti‐incorporated Zeolite Topology and Pore Condensation on Vapor Phase Propylene Epoxidation Kinetics with Gaseous H 2 O 2

Abstract Vapor‐phase propylene (C 3 H 6 ) epoxidation kinetics with hydrogen peroxide (H 2 O 2 ) strongly reflects the physical properties of Ti‐incorporated zeolite catalysts and the presence of spectating molecules (“solvent”) near active sites even without a bulk liquid phase. Steady‐state turnover rates of C 3 H 6 epoxidation and product selectivities vary by orders of magnitudes, depending on the zeolite silanol ((SiOH) x ) density, pore topology (MFI, *BEA, FAU), and the quantity of condensed acetonitrile (CH 3 CN) molecules nearby active sites, under identical reaction mechanisms sharing activated H 2 O 2 intermediates on Ti surfaces. Individual kinetic analyses for propylene oxide (PO) ring‐opening, homogeneous diol oxidative cleavage, and homogeneous aldehyde oxidation reveal that secondary reaction kinetics following C 3 H 6 epoxidation responds more sensitively to the changes in zeolite physical properties and pore condensation with CH 3 CN. Thus, higher PO selectivities achieved in hydrophilic Ti‐MFI at steady‐state reflect the preferential stabilization of transition states for C 3 H 6 epoxidation (a primary reaction) relative to PO ring‐opening and oxidative cleavage (secondary reactions) that solvation effects that reflect interactions among condensed CH 3 CN within pores and the extended pore structure.

Kwon, Ohsung↗
DOE OSTI2023

Quantum Many-Body Theory from a Solution of the N -Representability Problem

Here, in this study, we present a many-body theory based on a solution of the N-representability problem in which the ground-state two-particle reduced density matrix (2-RDM) is determined directly without the many-particle wave function. We derive an equation that re-expresses physical constraints on higher-order RDMs to generate direct constraints on the 2-RDM, which are required for its derivation from an N-particle density matrix, known as N-representability conditions. The approach produces a complete hierarchy of 2-RDM constraints that do not depend explicitly upon the higher RDMs or the wave function. By using the two-particle part of a unitary decomposition of higher order constraint matrices, we can solve the energy minimization by semidefinite programming in a form where the low-rank structure of these matrices can be potentially exploited. We illustrate by computing the ground-state electronic energy and properties of the H 8 ring.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1973

On the non-spherical structure of the nova nebulosity

The observed nonspherical structure of the material ejected during a nova outburst is explained by considering a component of the cataclysmic binaries ignored in previous theories - the ring of material which lies in the equatorial plane and surrounds the white dwarf. When the expanding shell collides with the ring, a shock is formed which heats the material in the ring and in the portion of the shell striking the ring. There is enough energy and density in the expanding shell for it to sweep the ring along, but with a final velocity somewhat lower than the shell moving perpendicular to the ring. The result is a prolate ellipsoid with the long axis perpendicular to the plane of the binary orbit. As the nebulosity evolves, the density remains greater in the equatorial plane than at the polar axis. This hypothesis is supported by calculations of the forbidden emission line ratios which also imply a higher equatorial density.

Sparks, W. M.↗
NASA NTRS1974

Physical properties of the natural satellites

Review of the physical nature of all of the known satellites except the moon. Following a summary of the basic data regarding the size, mass, and density of satellite systems and a description of models that have been proposed for the composition and structure of these systems, a detailed analysis is made of the satellites of Mars, the Galilean satellites, Titan, the other satellites of Saturn, the rings of Saturn, and the remaining objects, with emphasis on studies of their surfaces by imaging, photometry, spectrophotometry, polarimetry, and radiometry.

Morrison, D.↗
NASA NTRS1985

Numerical simulation of precipitation induced downbursts

Using the Terminal Area Simulation System (TASS), numerical simulations of downburst structure and sensitivity, based on vertical profiles of environmental temperature, humidity and wind velocity observed during the June and August 1982 JAWS project, are presented. Two-dimensional axisymmetric simulations examining downburst evolution, structure and sensitivity, assume a 40-m constant grid size on a 10-km diameter 5-km deep cylindrical domain. The three-dimensional experiment, examining the effects of vertical wind shear and other asymmetrical aspects of the downpour, assumed a 500-m constant horizontal grid size and a 35 x 35 x 18.5-km area. In the downburst primary structure depicted, outflow speeds were found to be sensitive to environmental temperature and humidity, as well as to precipitation radius and intensity. A vortex ring was found to propagate downwards, and maximum outflow winds occur when the vortex ring first reaches the surface.

Proctor, F. H.↗
NASA NTRS1993

Application of artificial neural networks to the design optimization of aerospace structural components

The application of artificial neural networks to capture structural design expertise is demonstrated. The principal advantage of a trained neural network is that it requires trivial computational effort to produce an acceptable new design. For the class of problems addressed, the development of a conventional expert system would be extremely difficult. In the present effort, a structural optimization code with multiple nonlinear programming algorithms and an artificial neural network code NETS were used. A set of optimum designs for a ring and two aircraft wings for static and dynamic constraints were generated by using the optimization codes. The optimum design data were processed to obtain input and output pairs, which were used to develop a trained artificial neural network with the code NETS. Optimum designs for new design conditions were predicted by using the trained network. Neural net prediction of optimum designs was found to be satisfactory for most of the output design parameters. However, results from the present study indicate that caution must be exercised to ensure that all design variables are within selected error bounds.

Berke, Laszlo↗
NASA NTRS1993

Neutral gas in the central 2 parsecs of the Galaxy

New spectroscopic observations are presented that elucidate the spatial distribution, kinematics, and density structure of atomic and molecular gas within about 2 p from IRS 16/SgrA*. The measurements confirm the presence of a dense clumpy molecular gas ring surrounding a short-lived central cavity of much lower mean gas density. It appears that this ring consists of several distinct and probably short-lived gas streamers that result from accretion from the massive molecular clouds within 10-30 pc of the center toward the central gravitational potential. Within 1 pc of SgrA* a large atomic cloud is found that appears to be falling in from more than 3 pc Galactocentric distance into the central cavity. The northern and eastern 'arms' of ionized gas are very likely dense bright rims at the surface of this atomic cloud that is now exposed to the intense UV radiation from the few central arcsec surrounding IRS 16/SgrA*.

Jackson, J. M.↗
NASA NTRS1993

Optimum Design of Aerospace Structural Components Using Neural Networks

The application of artificial neural networks to capture structural design expertise is demonstrated. The principal advantage of a trained neural network is that it requires a trivial computational effort to produce an acceptable new design. For the class of problems addressed, the development of a conventional expert system would be extremely difficult. In the present effort, a structural optimization code with multiple nonlinear programming algorithms and an artificial neural network code NETS were used. A set of optimum designs for a ring and two aircraft wings for static and dynamic constraints were generated using the optimization codes. The optimum design data were processed to obtain input and output pairs, which were used to develop a trained artificial neural network using the code NETS. Optimum designs for new design conditions were predicted using the trained network. Neural net prediction of optimum designs was found to be satisfactory for the majority of the output design parameters. However, results from the present study indicate that caution must be exercised to ensure that all design variables are within selected error bounds.

Berke, L.↗
NASA NTRS2003

The Thiamin Pyrophosphate-Motif

Using databases the authors have identified a common thiamin pyrophosphate (TPP)-motif in the family of functionally diverse TPP-dependent enzymes. This common motif consists of multimeric organization of subunits and two catalytic centers. Each catalytic center (PP:PYR) is formed at the interface of the PP-domain binding the magnesium ion, pyrophosphate and amhopyrimidine ring of TPP, and the PYR-domain binding the aminopyrimidine ring of that cofactor. A pair of these catalytic centers constitutes the catalytic core (PP:PYR)(sub 2) within these enzymes. Analysis of the structural elements of this catalytic core reveals novel definition of the common amino acid sequences, which are GXPhiX(sub 4)(G)PhiXXGQ and GDGX(sub 25-30)NN in the PP-domain, and the EX(sub 4)(G)PhiXXGPhi in the PYR-domain, where Phi corresponds to a hydrophobic amino acid. This TPP-motif provides a novel tool for annotation of TPP-dependent enzymes useful in advancing functional proteomics.

Dominiak, P.↗
NASA NTRS2010

NASA Tech Briefs, December 2010

Topics include: Coherent Frequency Reference System for the NASA Deep Space Network; Diamond Heat-Spreader for Submillimeter-Wave Frequency Multipliers; 180-GHz I-Q Second Harmonic Resistive Mixer MMIC; Ultra-Low-Noise W-Band MMIC Detector Modules; 338-GHz Semiconductor Amplifier Module; Power Amplifier Module with 734-mW Continuous Wave Output Power; Multiple Differential-Amplifier MMICs Embedded in Waveguides; Rapid Corner Detection Using FPGAs; Special Component Designs for Differential-Amplifier MMICs; Multi-Stage System for Automatic Target Recognition; Single-Receiver GPS Phase Bias Resolution; Ultra-Wideband Angle-of-Arrival Tracking Systems; Update on Waveguide-Embedded Differential MMIC Amplifiers; Automation Framework for Flight Dynamics Products Generation; Product Operations Status Summary Metrics; Mars Terrain Generation; Application-Controlled Parallel Asynchronous Input/Output Utility; Planetary Image Geometry Library; Propulsion Design With Freeform Fabrication (PDFF); Economical Fabrication of Thick-Section Ceramic Matrix Composites; Process for Making a Noble Metal on Tin Oxide Catalyst; Stacked Corrugated Horn Rings; Refinements in an Mg/MgH2/H2O-Based Hydrogen Generator; Continuous/Batch Mg/MgH2/H2O-Based Hydrogen Generator; Strain System for the Motion Base Shuttle Mission Simulator; Ko Displacement Theory for Structural Shape Predictions; Pyrotechnic Actuator for Retracting Tubes Between MSL Subsystems; Surface-Enhanced X-Ray Fluorescence; Infrared Sensor on Unmanned Aircraft Transmits Time-Critical Wildfire Data; and Slopes To Prevent Trapping of Bubbles in Microfluidic Channels.

Source record↗
NASA NTRS2008

Friction Stir Welding

Friction stir welding (FSW) is a solid state welding process invented in 1991 at The Welding Institute in the United Kingdom. A weld is made in the FSW process by translating a rotating pin along a weld seam so as to stir the sides of the seam together. FSW avoids deleterious effects inherent in melting and promises to be an important welding process for any industries where welds of optimal quality are demanded. This article provides an introduction to the FSW process. The chief concern is the physical effect of the tool on the weld metal: how weld seam bonding takes place, what kind of weld structure is generated, potential problems, possible defects for example, and implications for process parameters and tool design. Weld properties are determined by structure, and the structure of friction stir welds is determined by the weld metal flow field in the vicinity of the weld tool. Metal flow in the vicinity of the weld tool is explained through a simple kinematic flow model that decomposes the flow field into three basic component flows: a uniform translation, a rotating solid cylinder, and a ring vortex encircling the tool. The flow components, superposed to construct the flow model, can be related to particular aspects of weld process parameters and tool design; they provide a bridge to an understanding of a complex-at-first-glance weld structure. Torques and forces are also discussed. Some simple mathematical models of structural aspects, torques, and forces are included.

Nunes, Arthur C., Jr.↗
DOE OSTI2020

Robustness of Optical Response for Self-Assembled Plasmonic Metamaterials with Morphological Disorder and Surface Roughness

Bottom-up fabrication of metallized biotemplated nanostructures to form specific plasmonic nanoresonators holds promise as a means of achieving large-scale optical metamaterials. However, in contrast to top-down methods, the stochastic growth of self-assembled nanoresonators is prone to significant disorder and surface roughness, which naturally raise an important question about the robustness of their resonant properties in terms of structural imperfections. An aggregated-random-sphere model is developed to mimic the nucleated growth of metallized DNA origami assembly, leading to meta-atoms with realistic, experimentally observed morphological disorder and surface roughness. Using the well-known split-ring-resonator (SRR) motif as an example, the resonant properties of meta-atoms under different levels of roughness are investigated and a strong tolerance of optical response against morphological disorder is revealed. It is found that in SRRs, even with dramatic roughness introduced, the expected resonances are still observed, despite broadening line shapes compared to ideal smooth structure. Only for extreme disorder, which causes drastic segmentation of SRRs, does the resonant response disappear. Finally, the demonstrations are very encouraging for the prospects of bottom-up fabrication toward versatile functional metamaterials and metadevices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Removing Fluoride from Double Four-Membered Rings Yielding Defect-Free Zeolites under Mild Conditions Using Ozone

We have investigated ozone treatment of as-made LTA zeolites under mild temperature conditions (175 °C) using experiments and periodic DFT as a method of energy savings and engineering defects such as silanol nests in comparison with conventional calcination at 550 °C. We have studied ozone treatment on LTA samples synthesized with 1,2-dimethyl-3-(4-methylbenzyl) imidazolium (denoted as “BULKY”) as the primary organic structure-directing agent (OSDA) and with various amounts of tetramethylammonium (TMA) as a secondary OSDA. Ozone treatment of LTA-BULKY at 175 °C was found to give defect-free, pristine LTA materials as determined by 29 Si NMR, 13 C NMR, Raman spectra, and DFT to assign the spectra. This represents a significant and unexpected finding: that fluoride ions can be completely removed from double four-membered rings (D4Rs) under such mild conditions. Furthermore, ozone treatment of LTA-BULKY-TMA samples removed BULKY but left behind TMA/F, giving a new and more diverse structural landscape of Si environments in LTA. Ab initio MetaDynamics calculations provide pathways with relatively low barriers, explaining how fluoride ions can be removed from D4Rs, leaving behind defect-free LTA materials under mild conditions.

36 MATERIALS SCIENCE↗