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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Nature of Ptn/TiO2(110) Interface under Water-Gas Shift Reaction Conditions: A Constrained ab Initio Thermodynamics Study

The electronic structure of small Ptn (n = 1-8) clusters supported on the stoichiometric and partially reduced rutile TiO2(110) surface have been investigated using density functional theory. Pt atoms prefer to form a close-packed structure with (111) facet near an oxygen vacancy of the TiO2 support and a less dense structure with (100) facet away from oxygen vacant sites. Themain focus of this study is on identifying a realistic catalyst model for the Pt/TiO2 interface under watergas shift (WGS) reaction conditions. Constrained ab initio thermodynamic simulations on the stability of oxygen vacancies and formation of adsorbed gas phase molecules such as oxygen, CO, and hydrogen at the metal/oxide interface reveal that under WGS reaction conditions the formation of surface oxygen vacancies are thermodynamically favorable, platinum oxide species (PtOx) can easily be reduced and should not be present, CO adsorbs only weakly on interfacial Pt atoms, and CO poisoning of these sites should be less important. While hydrogen generally interacts weakly with interfacial Pt atoms, it forms very stable hydride species on Pt atoms neighboring an oxygen vacancy of the TiO2(110) support, possibly negatively affecting the WGS reaction rate.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2017

Evidence for Universality in the Initial Planetesimal Mass Function

Planetesimals may form from the gravitational collapse of dense particle clumps initiated by the streaming instability. We use simulations of aerodynamically coupled gas–particle mixtures to investigate whether the properties of planetesimals formed in this way depend upon the sizes of the particles that participate in the instability. Based on three high-resolution simulations that span a range of dimensionless stopping times 6×10{sup −3}⩽τ⩽2, no statistically significant differences in the initial planetesimal mass function are found. The mass functions are fit by a power law, dN/dM{sub p}∝M{sub p}{sup −p}, with p = 1.5–1.7 and errors of Δp≈0.1. Comparing the particle density fields prior to collapse, we find that the high-wavenumber power spectra are similarly indistinguishable, though the large-scale geometry of structures induced via the streaming instability is significantly different between all three cases. We interpret the results as evidence for a near-universal slope to the mass function, arising from the small-scale structure of streaming-induced turbulence.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1998

Spatial Distribution of Ionospheric Plasma and Field Structures in the High-Latitude F Region

Ion density and velocity measurements from the Dynamics Explorer 2 (DE 2) spacecraft are used to obtain the average magnetic local time versus invariant latitude distribution of irregularities in the high-latitude F region ionosphere. To study the small-scale structure and its relationship to background conditions in the ionosphere, we have formed a reduced database using 2-s (approx. = 16 km) segments of the ion density and velocity data. The background gradients associated with each 2-s segment and the spectral characteristics, such as power at 6 Hz (approx. = 1.3 km) and spectral index, are among the reduced parameters used in this study. The relationship between the observed plasma structure and its motion is complex and dependent on the externally applied fields as well as locally generated plasma structure. The evolution of plasma structures also depends critically on the conductivity of the underlying ionosphere. Observations indicate an enhancement of irregularity amplitudes in two spatially isolated regions in both the ion density and the velocity. Convective properties seem to play a more important role in winter hemisphere where smaller-scale structures are maintained outside the source regions. (Delta)V irregularity amplitudes are enhanced in the cusp and the polar cap during northward interplanetary magnetic field regardless of season. The power in (Delta)V is usually higher than that associated with local polarization electric fields, suggesting that the observed structure in (Delta)N/N is strongly influenced by (Delta)V structure applied to large density gradients.

Kivanc, O.↗
DOE OSTI2015

Ground-state structures of Hafnium clusters

Hafnium (Hf) is a very large tetra-valence d-block element which is able to form relatively long covalent bond. Researchers are interested to search for substitution to silicon in the semi-conductor industry. We attempt to obtain the ground-state structures of small Hf clusters at both empirical and density-functional theory (DFT) levels. For calculations at the empirical level, charge-optimized many-body functional potential (COMB) is used. The lowest-energy structures are obtained via a novel global-minimum search algorithm known as parallel tempering Monte-Carlo Basin-Hopping and Genetic Algorithm (PTMBHGA). The virtue of using COMB potential for Hf cluster calculation lies in the fact that by including the charge optimization at the valence shells, we can encourage the formation of proper bond hybridization, and thus getting the correct bond order. The obtained structures are further optimized using DFT to ensure a close proximity to the ground-state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Tuning the magnetic ground state of a triangular lattice system

The anisotropic triangular lattice of the crednerite system Cu(Mn$_{1-x}$Cu$_{x}$)O$_{2}$ is used as a basic model for studying the influence of spin disorder on the ground state properties of a two-dimensional frustrated antiferromagnet. Neutron diffraction measurements show that the undoped phase (x=0) undergoes a transition to antiferromagnetic long-range order that is stabilized by a frustration-relieving structural distortion. Small deviation from the stoichiometric composition alters the magnetoelastic characteristics and reduces the effective dimensionality of the magnetic lattice. Upon increasing the doping level, the interlayer coupling changes from antiferromagnetic to ferromagnetic, while the structural distortion is fully suppressed. Concomitantly, the long-range magnetic order is gradually transformed into a two-dimensional order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Modeling and simulation of earthquake soil structure interaction excited by inclined seismic waves

Presented is an application of wave potential formulation (WPF) together with domain reduction method (DRM) to modeling earthquake soil structure interaction (ESSI) behavior in horizontally layered ground under inclined incident seismic waves. Wave potential formulation is used to develop a spatially varying, inclined seismic wave field from incident Primary (P) and Secondary (S) waves that propagate through layered ground. Developed seismic wave field is then used to develop effective forces for Domain Reduction Method that are then used for analyzing ESSI response of a soil structure system. Developed methodology, called WPF-DRM, is verified using analytic solution for a free field response of layered ground subjected to inclined incident waves. Developed WPF-DRM methodology is illustrated through analysis of an ESSI response of a deeply embedded structure, a small modular reactor (SMR) subjected to incident S wave polarized in vertical plane (SV) with variation in inclinations and frequencies. Presented example highlights the influences of incident wave inclination and frequency on ESSI response of analyzed SMR.

58 GEOSCIENCES↗
DOE OSTI2012

The design and analysis of beam-membrane structure sensors for micro-pressure measurement

This paper reports the design and analysis of a type of piezoresistive pressure sensor for micro-pressure measurement with a cross beam-membrane (CBM) structure. This new silicon substrate-based sensor has the advantages of a miniature structure and high sensitivity, linearity, and accuracy. By using the finite element method to analyze the stress distribution of the new structure and subsequently deducing the relationship between structural dimensions and mechanical performances, equations used to determine the CBM structure are established. Based on the CBM model and our stress and deflections equations, sensor fabrication is then performed on the silicon wafer via a process including anisotropy chemical etching and inductively coupled plasma. The structure's merits, such as linearity, sensitivity, and repeatability, have been investigated under the pressure of 5 kPa. Our results show that the precision of these equations is {+-}0.19%FS, indicating that this new small-sized structure offers easy preparation, high sensitivity, and high accuracy for micro-pressure measurement.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Selective small-molecule inhibition of an RNA structural element

Riboswitches are non-coding RNA structures located in messenger RNAs that bind endogenous ligands, such as a specific metabolite or ion, to regulate gene expression. As such, riboswitches serve as a novel, yet largely unexploited, class of emerging drug targets. Demonstrating this potential, however, has proven difficult and is restricted to structurally similar antimetabolites and semi-synthetic analogues of their cognate ligand, thus greatly restricting the chemical space and selectivity sought for such inhibitors. Here we report the discovery and characterization of ribocil, a highly selective chemical modulator of bacterial riboflavin riboswitches, which was identified in a phenotypic screen and acts as a structurally distinct synthetic mimic of the natural ligand, flavin mononucleotide, to repress riboswitch-mediated ribB gene expression and inhibit bacterial cell growth. Our findings indicate that non-coding RNA structural elements may be more broadly targeted by synthetic small molecules than previously expected.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

TINY SCALE OPACITY FLUCTUATIONS FROM VLBA, MERLIN, AND VLA OBSERVATIONS OF H I ABSORPTION TOWARD 3C 138

The structure function of opacity fluctuations is a useful statistical tool to study tiny scale structures of neutral hydrogen. Here we present high-resolution observation of H I absorption toward 3C 138, and estimate the structure function of opacity fluctuations from the combined VLA, MERLIN, and VLBA data. The angular scales probed in this work are {approx}10-200 mas (about 5-100 AU). The structure function in this range is found to be well represented by a power law S{sub {tau}}(x) {approx} x{sup {beta}} with index {beta} {approx} 0.33 {+-} 0.07 corresponding to a power spectrum P{sub {tau}}(U) {approx} U{sup -2.33}. This is slightly shallower than the earlier reported power-law index of {approx}2.5-3.0 at {approx}1000 AU to few pc scales. The amplitude of the derived structure function is a factor of {approx}20-60 times higher than the extrapolated amplitude from observation of Cas A at larger scales. On the other hand, extrapolating the AU scale structure function for 3C 138 predicts the observed structure function for Cas A at the pc scale correctly. These results clearly establish that the atomic gas has significantly more structures in AU scales than expected from earlier pc scale observations. Some plausible reasons are identified and discussed here to explain these results. The observational evidence of a shallower slope and the presence of rich small-scale structures may have implications for the current understanding of the interstellar turbulence.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2010

Crystal Structures of TbCatB and Rhodesain, Potential Chemotherapeutic Targets and Major Cysteine Proteases of Trypanosoma brucei

Background: Trypanosoma brucei is the etiological agent of Human African Trypanosomiasis, an endemic parasitic disease of sub-Saharan Africa. TbCatB and rhodesain are the sole Clan CA papain-like cysteine proteases produced by the parasite during infection of the mammalian host and are implicated in the progression of disease. Of considerable interest is the exploration of these two enzymes as targets for cysteine protease inhibitors that are effective against T. brucei. Methods and Findings: We have determined, by X-ray crystallography, the first reported structure of TbCatB in complex with the cathepsin B selective inhibitor CA074. In addition we report the structure of rhodesain in complex with the vinyl-sulfone K11002. Conclusions: The mature domain of our TbCat•CA074 structure contains unique features for a cathepsin B-like enzyme including an elongated N-terminus extending 16 residues past the predicted maturation cleavage site. N-terminal Edman sequencing reveals an even longer extension than is observed amongst the ordered portions of the crystal structure. The TbCat•CA074 structure confirms that the occluding loop, which is an essential part of the substrate-binding site, creates a larger prime side pocket in the active site cleft than is found in mammalian cathepsin B-small molecule structures. Our data further highlight enhanced flexibility in the occluding loop main chain and structural deviations from mammalian cathepsin B enzymes that may affect activity and inhibitor design. Comparisons with the rhodesain•K11002 structure highlight key differences that may impact the design of cysteine protease inhibitors as anti-trypanosomal drugs.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1984

Structural characterizaiton and gas reactions of small metal particles by high-resolution, in-situ TEM and TED

The existing in-situ transmission electron microscopy (TEM) facility was improved by adding a separately pumped mini-specimen chamber. The chamber contains wire-evaporation sources for three metals and a specimen heater for moderate substrate temperatures. A sample introduction device was constructed, installed, and tested, facilitating rapid introduction of a specimen into the mini-chamber while maintaining the background pressure in that chamber in the 10(-9) millibar range. Small particles and clusters of Pd, grown by deposition from the vapor phase in an in-situ TEM facility on amorphous and crystalline support films of alumina and on ultra-thin carbon films, were analyzed by conventional high-resolution TEM and image analysis in terms of detectability, number density, and size distribution. The smallest particles that could be detected and counted contained no more than 6 atoms; size determinations could be made for particles 1 nm in diameter. The influence of various oxygen plasma treatments, annealing treatments, and of increasing the substrate temperature during deposition was investigated. The TEM technique was employed to demonstrate that under otherwise identica l conditions the lattice parameter of Pd particles in the 1 to 2 nm size range and supported in random orientation on ex-situ prepared mica films is expanded by some 3% when compared to 5 nm size particles. It is believed that this expansion is neither a small-particle diffraction effect nor due to pseudomorphism, but that it is due to a annealing-induced transformation of the small as-deposited particles with predominantly composite crystal structures into larger particles with true f.c.c. structure and thus inherently smaller lattice parameter.

Source record↗
NASA NTRS2004

Validation of Design and Analysis Techniques of Tailored Composite Structures

Aeroelasticity is the relationship between the elasticity of an aircraft structure and its aerodynamics. This relationship can cause instabilities such as flutter in a wing. Engineers have long studied aeroelasticity to ensure such instabilities do not become a problem within normal operating conditions. In recent decades structural tailoring has been used to take advantage of aeroelasticity. It is possible to tailor an aircraft structure to respond favorably to multiple different flight regimes such as takeoff, landing, cruise, 2-g pull up, etc. Structures can be designed so that these responses provide an aerodynamic advantage. This research investigates the ability to design and analyze tailored structures made from filamentary composites. Specifically the accuracy of tailored composite analysis must be verified if this design technique is to become feasible. To pursue this idea, a validation experiment has been performed on a small-scale filamentary composite wing box. The box is tailored such that its cover panels induce a global bend-twist coupling under an applied load. Two types of analysis were chosen for the experiment. The first is a closed form analysis based on a theoretical model of a single cell tailored box beam and the second is a finite element analysis. The predicted results are compared with the measured data to validate the analyses. The comparison of results show that the finite element analysis is capable of predicting displacements and strains to within 10% on the small-scale structure. The closed form code is consistently able to predict the wing box bending to 25% of the measured value. This error is expected due to simplifying assumptions in the closed form analysis. Differences between the closed form code representation and the wing box specimen caused large errors in the twist prediction. The closed form analysis prediction of twist has not been validated from this test.

Jegley, Dawn C.↗
DOE OSTI2010

Probing the structures of gas-phase rhodium cluster cations by far-infrared spectroscopy

The geometric structures of small cationic rhodium clusters Rh{sub n}{sup +} (n = 6-12) are investigated by comparison of experimental far-infrared multiple photon dissociation spectra with spectra calculated using density functional theory. The clusters are found to favor structures based on octahedral and tetrahedral motifs for most of the sizes considered, in contrast to previous theoretical predictions that rhodium clusters should favor cubic motifs. Our findings highlight the need for further development of theoretical and computational methods to treat these high-spin transition metal clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Early galaxy formation in warm dark matter cosmologies

We present a framework for high-redshift (z≳7) galaxy formation that traces their dark matter (DM) and baryonic assembly in four cosmologies: cold dark matter (CDM) and warm dark matter (WDM) with particle masses of m{sub x} = 1.5, 3, and 5 keV. We use the same astrophysical parameters regulating star formation and feedback, chosen to match current observations of the evolving ultraviolet luminosity function (UV LF). We find that the assembly of observable (with current and upcoming instruments) galaxies in CDM and m{sub x}⩾3 keV WDM results in similar halo mass-to-light ratios (M/L), stellar mass densities (SMDs), and UV LFs. However, the suppression of small-scale structure leads to a notably delayed and subsequently more rapid stellar assembly in the 1.5 keV WDM model. Thus, galaxy assembly in m{sub x}≲2 keV WDM cosmologies is characterized by (1) a dearth of small-mass halos hosting faint galaxies and (2) a younger, more UV-bright stellar population, for a given stellar mass. The higher M/L (effect 2) partially compensates for the dearth of small-mass halos (effect 1), making the resulting UV LFs closer to CDM than expected from simple estimates of halo abundances. We find that the redshift evolution of the SMD is a powerful probe of the nature of DM. Integrating down to a limit of M{sub UV}=−16.5 for the James Webb Space Telescope (JWST), the SMD evolves as log(SMD) ∝−0.63(1+z) in m{sub x}=1.5 keV WDM, as compared to log(SMD) ∝−0.44(1+z) in CDM. Thus, high-redshift stellar assembly provides a powerful test bed for WDM models, accessible with the upcoming JWST.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Impact of hydrofluorocarbon molecular structure parameters on plasma etching of ultra-low-K dielectric

The authors report a systematic study aimed at evaluating the impact of molecular structure parameters of hydrofluorocarbon (HFC) precursors on plasma deposition of fluorocarbon (FC) films and etching performance of a representative ultra-low-k material, along with amorphous carbon. The precursor gases studied included fluorocarbon and hydrofluorocarbon gases whose molecular weights and chemical structures were systematically varied. Gases with three different degrees of unsaturation (DU) were examined. Trifluoromethane (CHF{sub 3}) is the only fully saturated gas that was tested. The gases with a DU value of one are 3,3,3-trifluoropropene (C{sub 3}H{sub 3}F{sub 3}), hexafluoropropene (C{sub 3}F{sub 6}), 1,1,3,3,3-pentafluoro-1-propene (C{sub 3}HF{sub 5}), (E)-1,2,3,3,3-pentafluoropropene (C{sub 3}HF{sub 5} isomer), heptafluoropropyl trifluorovinyl ether (C{sub 5}F{sub 10}O), octafluorocyclobutane (C{sub 4}F{sub 8}), and octafluoro-2-butene (C{sub 4}F{sub 8} isomer). The gases with a DU value of two includes hexafluoro-1,3-butadiene (C{sub 4}F{sub 6}), hexafluoro-2-butyne (C{sub 4}F{sub 6} isomer), octafluorocyclopentene (C{sub 5}F{sub 8}), and decafluorocyclohexene (C{sub 6}F{sub 10}). The work was performed in a dual frequency capacitively coupled plasma reactor. Real-time characterization of deposition and etching was performed using in situ ellipsometry, and optical emission spectroscopy was used for characterization of CF{sub 2} radicals in the gas phase. The chemical composition of the deposited FC films was examined by x-ray photoelectron spectroscopy. The authors found that the CF{sub 2} fraction, defined as the number of CF{sub 2} groups in a precursor molecule divided by the total number of carbon atoms in the molecule, determines the CF{sub 2} optical emission intensity of the plasma. CF{sub 2} optical emission, however, is not the dominant factor that determines HFC film deposition rates. Rather, HFC film deposition rates are determined by the number of weak bonds in the precursor molecule, which include a ring structure, C=C, C≡C, and C–H bonds. These bonds are broken preferentially in the plasma, and/or at the surface and fragments arriving at the substrate surface presumably provide dangling bonds that efficiently bond to the substrate or other fragments. Upon application of a radio-frequency bias to the substrate, substrate etching is induced. Highly polymerizing gases show decreased substrate etching rates as compared to HFC gases characterized by a lower HFC film deposition rate. This can be explained by a competition between deposition and etching reactions, and an increased energy and etchant dissipation in relatively thicker steady state FC films that form on the substrate surface. Deposited HFC films exhibit typically a high CF{sub 2} density at the film surface, which correlates with both the CF{sub 2} fractions in the precursor molecular structure and the deposition rate. The FC films deposited using hydrogen-containing precursors show higher degrees of crosslinking and lower F/C ratios than precursors without hydrogen, and exhibit a lower etch rate of substrate material. A small gap structure that blocks direct ion bombardment was used to simulate the sidewall plasma environment of a feature and was employed for in situ ellipsometry measurements. It is shown that highly polymerizing precursors with a DU of two enable protection of low-k sidewalls during plasma exposure from oxygen-related damage by protective film deposition. Dielectric film modifications are seen for precursors with a lower DU.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1986

The association of chromospheric and coronal phenomena with the evolution of the quiet sun magnetic fields

Using daily full-disk magnetograms and He I 10830 spectroheliograms to study the count and surface distribution of ephemeral regions over the solar cycle, Harvey (1985) concluded that the small dark structures seen in 10830, thought to correspond to X-ray bright points, were more often associated with magnetic bipoles that appeared to result from an encounter of already existing opposite polarity magentic flux than with emerging small magnetic bipoles (ephemeral regions). Such encounters would be more likely to occur in areas of mixed polarity. The fractional area of the sun covered by mixed polarity fields varies anti-correlated with the solar cycle leading to a possible explanation for the 180 degrees out of phase solar cycle variation of X-ray bright points. To establish the validity of this suggestion, a detailed study of time-sequence magnetic field, He I wavelength 10830, Ha, C IV, and Si II observations of selected areas of the quiet sun was initiated about 2 years ago. The preliminary results of this study are reported.

Harvey, Karen L.↗
DOE OSTI2010

STAR FORMATION IN THE TAURUS FILAMENT L 1495: FROM DENSE CORES TO STARS

We present a study of dense structures in the L 1495 filament in the Taurus Molecular Cloud and examine its star-forming properties. In particular, we construct a dust extinction map of the filament using deep near-infrared observations, exposing its small-scale structure in unprecedented detail. The filament shows highly fragmented substructures and a high mass-per-length value of M{sub line} = 17 M{sub sun} pc{sup -1}, reflecting star-forming potential in all parts of it. However, a part of the filament, namely B 211, is remarkably devoid of young stellar objects. We argue that in this region the initial filament collapse and fragmentation is still taking place and star formation is yet to occur. In the star-forming part of the filament, we identify 39 cores with masses from 0.4 to 10 M{sub sun} and preferred separations in agreement with the local Jeans length. Most of these cores exceed the Bonnor-Ebert critical mass, and are therefore likely to collapse and form stars. The dense core mass function follows a power law with exponent {Gamma} = 1.2 {+-} 0.2, a form commonly observed in star-forming regions.

79 ASTRONOMY AND ASTROPHYSICS↗