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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

THE TEMPERATURE STRUCTURE OF Be STAR DISKS IN THE SMALL MAGELLANIC CLOUD

The temperature structure of Be star circumstellar disks at the sub-solar metallicity appropriate to the Small Magellanic Cloud (SMC) is investigated. It is found that for central stars of the same spectral type, Be star disks in the SMC are systematically hotter by several thousand degrees compared to Milky Way (MW) disks with the same density structure. For early spectral types (B0e-B3e), this results in systematically smaller H{alpha} equivalent widths for Be stars in the SMC. The implication of this result on Be star frequency comparisons between MW and SMC clusters is shown to be a 5%-10% lowering of the detection efficiency of Be stars in SMC clusters. These calculations are also compared to the known H{alpha} equivalent width distributions in the MW and SMC. For the MW, reasonable agreement is found; however, for the SMC, the match is not as good and systematically larger Be star disks may be required.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Property Focused Structure-Based Optimization of Small Molecule Inhibitors of the Protein–Protein Interaction between Menin and Mixed Lineage Leukemia (MLL)

Development of potent small molecule inhibitors of protein–protein interactions with optimized druglike properties represents a challenging task in lead optimization process. Here, we report synthesis and structure-based optimization of new thienopyrimidine class of compounds, which block the protein–protein interaction between menin and MLL fusion proteins that plays an important role in acute leukemias with MLL translocations. We performed simultaneous optimization of both activity and druglike properties through systematic exploration of substituents introduced to the indole ring of lead compound 1 (MI-136) to identify compounds suitable for in vivo studies in mice. We report this work resulted in the identification of compound 27 (MI-538), which showed significantly increased activity, selectivity, polarity, and pharmacokinetic profile over 1 and demonstrated a pronounced effect in a mouse model of MLL leukemia. This study, which reports detailed structure–activity and structure–property relationships for the menin–MLL inhibitors, demonstrates challenges in optimizing inhibitors of protein–protein interactions for potential therapeutic applications.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1990

A mathematical model of the structure and evolution of small-scale discrete auroral arcs

A three-dimensional fluid model for the structure and evolution of small-scale discrete auroral arcs originating from Alfven waves is developed and used to study the nonlinear macroscopic plasma dynamics of these auroral arcs. The results of simulations show that stationary auroral arcs can be unstable to a collisionless tearing mode which may be responsible for the observed transverse structuring in the form of folds and curls. At late times, the plasma becomes turbulent having transverse electric field power spectra that tend toward a universal k exp -5/3 spectral form.

Seyler, Charles E.↗
DOE OSTI2022

Exploring Structure-Sensitive Relations for Small Species Adsorption Using Machine Learning

Accurate prediction of adsorption energies on heterogeneous catalyst surfaces is crucial to predicting reactivity and screening materials. Adsorption linear scaling relations have been developed extensively but often lack accuracy and apply to one adsorbate and a single binding site type at a time. These facts undermine their ability to predict structure sensitivity and optimal catalyst structure. Using machine learning on nearly 300 density functional theory calculations, we demonstrate that generalized coordination number scaling relations hold well for oxygen- and high-valency carbon-binding species but fail for others. Here we reveal that the valency and the electronic coupling of a species with the surface, along with the site type and its coordination environment, are critical for small species adsorption. The model simultaneously predicts the adsorption energy and preferred site and significantly outperforms linear scalings in accuracy. It can expose the structure sensitivity of chemical reactions and enable enhanced catalyst activity via engineering particle shape and facet defects. The generality of our methodology is validated by training the model with transition metal data and transferring it to predict adsorption energies on single-atom alloys.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Evidence for Plant-Conserved Region Mediated Trimeric CESAs in Plant Cellulose Synthase Complexes

Higher plants synthesize cellulose using membrane-bound, six-lobed cellulose synthase complexes, each lobe containing trimeric cellulose synthases (CESAs). Although molecular biology reports support heteromeric trimers composed of different isoforms, a homomeric trimer was reported for in vitro studies of the catalytic domain of CESA1 of Arabidopsis (AtCESA1CatD) and confirmed in cryoEM structures of full-length CESA8 and CESA7 of poplar and cotton, respectively. In both structures, a small portion of the plant-conserved region (P-CR) forms the only contacts between catalytic domains of the monomers. Here, we report inter-subunit lysine-crosslinks that localize to the small P-CR, negative-stain EM structure, and modeling data for homotrimers of AtCESA1CatD. Molecular dynamics simulations for AtCESA1CatD trimers based on the CESA8 cryoEM structure were stable and dependent upon a small set of residue contacts. The results suggest that homomeric CESA trimers may be important for the synthesis of primary and secondary cell walls and identify key residues for future mutagenic studies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

SMALL-SCALE PRESSURE-BALANCED STRUCTURES DRIVEN BY OBLIQUE SLOW MODE WAVES MEASURED IN THE SOLAR WIND

Recently, small-scale pressure-balanced structures (PBSs) were identified in the solar wind, but their formation mechanism remains unclear. This work aims to reveal the dependence of the properties of small-scale PBSs on the background magnetic field (B{sub 0}) direction and thus to corroborate the in situ mechanism that forms them. We analyze the plasma and magnetic field data obtained by WIND in the quiet solar wind at 1 AU. First, we use a developed moving-average method to obtain B{sub 0}(s, t) for every temporal scale (s) at each time moment (t). By wavelet cross-coherence analysis, we obtain the correlation coefficients between the thermal pressure P{sub th} and the magnetic pressure P{sub B}, distributing against the temporal scale and the angle {theta}{sub xB} between B{sub 0}(s, t) and Geocentric Solar Ecliptic coordinates (GSE)-x. We note that the angle coverage of a PBS decreases with shorter temporal scale, but the occurrence of the PBSs is independent of {theta}{sub xB}. Suspecting that the isolated small PBSs are formed by compressive waves in situ, we continue this study by testing the wave modes forming a small-scale PBS with B{sub 0}(s, t) quasi-parallel to GSE-x. As a result, we identify that the cross-helicity and the compressibility attain values for a slow mode from theoretical calculations. The wave vector is derived from minimum variance analysis. Besides, the proton temperatures obey T < T{sub Parallel-To} derived from the velocity distribution functions, excluding a mirror mode, which is the other candidate for the formation of PBSs in situ. Thus, a small-scale PBS is shown to be driven by oblique, slow-mode waves in the solar wind.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Structure-Based Development of Small Molecule PFKFB3 Inhibitors: A Framework for Potential Cancer Therapeutic Agents Targeting the Warburg Effect

Cancer cells adopt glycolysis as the major source of metabolic energy production for fast cell growth. The HIF-1-induced PFKFB3 plays a key role in this adaptation by elevating the concentration of Fru-2,6-BP, the most potent glycolysis stimulator. As this metabolic conversion has been suggested to be a hallmark of cancer, PFKFB3 has emerged as a novel target for cancer chemotherapy. Here, we report that a small molecular inhibitor, N4A, was identified as an initial lead compound for PFKFB3 inhibitor with therapeutic potential. In an attempt to improve its potency, we determined the crystal structure of the PFKFB3 {sm_bullet} N4A complex to 2.4 {angstrom} resolution and, exploiting the resulting molecular information, attained the more potent YN1. When tested on cultured cancer cells, both N4A and YN1 inhibited PFKFB3, suppressing the Fru-2,6-BP level, which in turn suppressed glycolysis and, ultimately, led to cell death. This study validates PFKFB3 as a target for new cancer therapies and provides a framework for future development efforts.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1989

Indicators of transport and vertical motion from correlations between in situ measurements in the Airborne Antarctic Ozone Experiment

Analysis of small-scale structure in the in situ measurements made from the ER-2 during the Airborne Antarctic Ozone Experiment shows the existence of a region at the boundary of the chemiclly perturbed region where the mixing ratios and small-scale structure of trace gases are influenced by transport across the boundary. This transition region is characterized by horizontal interchange and vertical layering of air parcels from within and outside of the chemically perturbed region and negative small-scale correlations between ClO and ozone. The horizontal transport in this region creates large surface areas between dissimilar air masses, providing the potential for substantial mixing. Correlations between ClO and O3 show that the transition region extends to 2-4 deg of latitude to either side of the boundary of the chemically perturbed region. A + or - 4-deg-wide transition region would contain nearly as much air as the chemically perturbed region proper. Analysis of water vapor and nitrous oxide data suggests that diabatic descent is associated with dehydration. This could be caused by strong radiative cooling of those polar stratospheric clouds in which enough water condenses for the particles to fall and dehydrate the air.

Murphy, D. M.↗
DOE OSTI2016

ON GALACTIC DENSITY MODELING IN THE PRESENCE OF DUST EXTINCTION

Inferences about the spatial density or phase-space structure of stellar populations in the Milky Way require a precise determination of the effective survey volume. The volume observed by surveys such as Gaia or near-infrared spectroscopic surveys, which have good coverage of the Galactic midplane region, is highly complex because of the abundant small-scale structure in the three-dimensional interstellar dust extinction. We introduce a novel framework for analyzing the importance of small-scale structure in the extinction. This formalism demonstrates that the spatially complex effect of extinction on the selection function of a pencil-beam or contiguous sky survey is equivalent to a low-pass filtering of the extinction-affected selection function with the smooth density field. We find that the angular resolution of current 3D extinction maps is sufficient for analyzing Gaia sub-samples of millions of stars. However, the current distance resolution is inadequate and needs to be improved by an order of magnitude, especially in the inner Galaxy. We also present a practical and efficient method for properly taking the effect of extinction into account in analyses of Galactic structure through an effective selection function. We illustrate its use with the selection function of red-clump stars in APOGEE using and comparing a variety of current 3D extinction maps.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1994

Fatigue life until small cracks in aircraft structures: Durability and damage tolerance

Crack initiation in notched elements occurs very early in the fatigue life. This is also true for riveted lap joints, an important fatigue critical element of a pressurized fuselage structure. Crack nucleation in a riveted lap joint can occur at different locations, depending on the riveting operation. It can occur at the edge of the rivet hole, at a small distance away from the hole, but still with subsequent crack growth through the hole, and ahead of the hole with a crack no longer passing through the hole. Moreover, crack nucleation can occur in the top row at the countersunk holes (outer sheet) or in the bottom row at the non-countersunk holes. Fractographic evidence is shown. The initial growth of the small cracks occurs as an (invisible) part through crack. As a consequence, predictions on the crack initiation life are problematic. After a though crack is present, the major part of the fatigue life has been consumed. There is still an apparent lack of empirical data on crack growth and residual strength of riveted lap joints, five years after the Aloha accident. Such data are very much necessary for further developments of prediction models. Some test results are presented.

Schijve, J.↗
NASA NTRS1984

Enhanced vibration controllability by minor structural modifications

A procedure for checking whether small changes in a structure have the potential for significant enhancements of its vibration control system is described. The first step in the procedure consists of the calculation of the sensitivity of the required strength of the control system to small changes in structural parameters. The second step consists of the optimization of the structural parameters to produce maximal reduction in required control system strength with minimal change in the structure. The procedure has been demonstrated for a flexible beam supported by four cables and controlled by a rate feedback single-colocated force-actuator velocity-sensor pair. Large changes in control strength requirement were obtained with small structural modifications. Analytical predictions of such effects have also been validated experimentally.

Haftka, R. T.↗
NASA NTRS2011

Structural Analysis of Pressurized Small Diameter Lines in a Random Vibration Environment

The pressurization and propellant feed lines for the Ares 1 Upper Stage Reaction and Roll Control Systems (ReCS and RoCS) were required to be in a high g-load random vibration flight environment. The lines connected the system components and were filled with both liquid hydrazine and gaseous helium. They are considered small and varied between one fourth to one inch in diameter. The random vibration of the lines was considered to be base excitation through the mating components and mounting hardware. It was found that reducing the amount of support structure for the lines added flexibility to the system and improved the line stresses from random vibration, but caused higher stresses from the static g-loads. The locations and number of brackets were optimized by analyzing the mode shapes of the lines causing high stresses. The use of brackets that only constrain motion in the direction of concern further reduced the stresses in the lines. Finite element analysis was used to perform the analysis. The lines were pre-stressed by temperature and internal pressure with fluid and insulation included as non-structural mass. Base excitation was added to the model using Power Spectral Density (PSD) data for the expected flight loads. The random vibration and static g-load cases were combined to obtain the total stress in the lines. This approach advances the state of the art in line analysis by using FEA to predict the stresses in the lines and to optimize the entire system based on the expected flight environment. Adding flexibility to lines has been used in piping system for temperature loads, but in flight environments flexibility has been limited for the static stresses. Adding flexibility to the system in a flight environment by reducing brackets has the benefit of reducing stresses and weight

Davis, Mark↗
NASA NTRS1976

Remarks on the overall distribution of hydrogen in the galactic disk

Several current problems concerning the overall distribution of hydrogen in the galaxy are discussed in general terms. These problems include the degree of saturation characterizing low-latitude emission observations of HI, and the optical-depth corrections to the derived column and volume densities; the amount of fine-scale velocity and spatial structure diluted by the instrumental limitations of the presently available surveys; and the general problem of detailed mapping of the HI in the galaxy. Comparison is made between the distribution of HI and that of CO and several other galactic tracers. The galactic disk as defined by atomic hydrogen has a diameter fully twice as large as that defined by the ionized and molecular states of hydrogen, as well as by other molecules, supernova remnants, pulsars, gamma radiation, synchroton radiation, and the youngest stars. It is also less confined to the galactic equator than most of the other constituents. The degree of small-scale structure apparent in the molecular observations is much greater than in the HI observations. Parameters describing the small-scale structure were determined using Monte Carlo techniques to simulate the observations.

Burton, W. B.↗
NASA NTRS1990

A mathematical model of the structure and evolution of small scale discrete auroral arcs

A three dimensional fluid model which includes the dispersive effect of electron inertia is used to study the nonlinear macroscopic plasma dynamics of small scale discrete auroral arcs within the auroral acceleration zone and ionosphere. The motion of the Alfven wave source relative to the magnetospheric and ionospheric plasma forms an oblique Alfven wave which is reflected from the topside ionosphere by the negative density gradient. The superposition of the incident and reflected wave can be described by a steady state analytical solution of the model equations with the appropriate boundary conditions. This two dimensional discrete auroral arc equilibrium provides a simple explanation of auroral acceleration associated with the parallel electric field. Three dimensional fully nonlinear numerical simulations indicate that the equilibrium arc configuration evolves three dimensionally through collisionless tearing and reconnection of the current layer. The interaction of the perturbed flow and the transverse magnetic field produces complex transverse structure that may be the origin of the folds and curls observed to be associated with small scale discrete arcs.

Seyler, C. E.↗
NASA NTRS1994

Probing the interstellar medium with pulsars on AU scales

We present a new technique, multiepoch observations of 21 cm absorption against high-velocity pulsars, to probe the properties of the cold neutral hydrogen gas (H I) in the interstellar medium (ISM) at AU scales. In three epochs, over a 1.7 yr interval, we find evidence for significant opacity variations toward all of the pulsars in our sample. Small-scale structure in the ISM is detected on a range of scales from 5 AU to 100 AU, over a wide range of distances (50-2600 pc), opacities (tau(sub max) = 0.1 - 2.5) and directions (anticenter, interarm, high latitude, and local ISM). It appears that small-scale structure is a general property of the ISM and is not confined to special lines of sight. A significant fraction (10%-15%) of the cold H I gas is in this form. These opacity variations do not show any strong correlations with such parameters as transverse distance or integrated opacity, and there is no obvious relation between these structures and those seen in the ionized phase of the ISM.

Frail, Dale A.↗
DOE OSTI2019

Impact of inhomogeneous reionization on the Lyman-α forest

The Lyman-α forest at high redshifts is a powerful probe of reionization. Modelling and observing this imprint comes with significant technical challenges: inhomogeneous reionization must be taken into account while simultaneously being able to resolve the web-like small-scale structure prior to reionization. In this work, we quantify the impact of inhomogeneous reionization on the Lyman-α forest at lower redshifts (2 < z < 4), where upcoming surveys such as Dark Energy Spectroscopic Instrument will enable precision measurements of the flux power spectrum. We use both small box simulations capable of handling the small-scale structure of the Lyman-α forest and seminumerical large box simulations capable of representing the effects of inhomogeneous reionization. We find that inhomogeneous reionization could produce a measurable effect on the Lyman-α forest power spectrum. The deviation in the 3D power spectrum at z obs = 4 and |$k = 0.14 \, {\rm Mpc}^{-1}$| ranges from 19 to 36 percent, with a larger effect for later reionization. The corrections decrease to 2.0–4.1 percent by z obs = 2. The impact on the 1D power spectrum is smaller, and ranges from 3.3–6.5 percent at z obs = 4 to 0.35–0.75 percent at z obs = 2, values which are comparable to the statistical uncertainties in current and upcoming surveys. Furthermore, we study how can this systematic be constrained with the help of the quadrupole of the 21 cm power spectrum.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Microporous metal organic framework [M{sub 2}(hfipbb){sub 2}(ted)] (M=Zn, Co; H{sub 2}hfipbb=4,4-(hexafluoroisopropylidene)-bis(benzoic acid); ted=triethylenediamine): Synthesis, structure analysis, pore characterization, small gas adsorption and CO{sub 2}/N{sub 2} separation properties

Carbon dioxide is a greenhouse gas that is a major contributor to global warming. Developing methods that can effectively capture CO{sub 2} is the key to reduce its emission to the atmosphere. Recent research shows that microporous metal organic frameworks (MOFs) are emerging as a promising family of adsorbents that may be promising for use in adsorption based capture and separation of CO{sub 2} from power plant waste gases. In this work we report the synthesis, crystal structure analysis and pore characterization of two microporous MOF structures, [M{sub 2}(hfipbb){sub 2}(ted)] (M=Zn (1), Co (2); H{sub 2}hfipbb=4,4-(hexafluoroisopropylidene)-bis(benzoic acid); ted=triethylenediamine). The CO{sub 2} and N{sub 2} adsorption experiments and IAST calculations are carried out on [Zn{sub 2}(hfipbb){sub 2}(ted)] under conditions that mimic post-combustion flue gas mixtures emitted from power plants. The results show that the framework interacts with CO{sub 2} strongly, giving rise to relatively high isosteric heats of adsorption (up to 28 kJ/mol), and high adsorption selectivity for CO{sub 2} over N{sub 2}, making it promising for capturing and separating CO{sub 2} from CO{sub 2}/N{sub 2} mixtures. - Graphical abstract: Microporous [Zn{sub 2}(hfipbb){sub 2}(ted)] demonstrates high adsorption selectivity for CO{sub 2} over N{sub 2} under conditions that mimic flue gas mixtures. Highlights: ► Two new porous MOFs were synthesized and characterized by rational design. ► The small pore size leads to greatly enhanced CO{sub 2}–MOF interaction. ► High adsorption selectivity of the Zn–MOF for CO{sub 2} over N{sub 2} is achieved.

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

QUIET-SUN NETWORK BRIGHT POINT PHENOMENA WITH SIGMOIDAL SIGNATURES

Ubiquitous solar atmospheric coronal and transition region bright points (BPs) are compact features overlying strong concentrations of magnetic flux. Here, we utilize high-cadence observations from the Atmospheric Imaging Assembly on board the Solar Dynamics Observatory to provide the first observations of extreme ultraviolet quiet-Sun (QS) network BP activity associated with sigmoidal structuring. To our knowledge, this previously unresolved fine structure has never been associated with such small-scale QS events. This QS event precedes a bi-directional jet in a compact, low-energy, and low-temperature environment, where evidence is found in support of the typical fan-spine magnetic field topology. As in active regions and micro-sigmoids, the sigmoidal arcade is likely formed via tether-cutting reconnection and precedes peak intensity enhancements and eruptive activity. Our QS BP sigmoid provides a new class of small-scale structuring exhibiting self-organized criticality that highlights a multi-scaled self-similarity between large-scale, high-temperature coronal fields and the small-scale, lower-temperature QS network. Finally, our QS BP sigmoid elevates arguments for coronal heating contributions from cooler atmospheric layers, as this class of structure may provide evidence favoring mass, energy, and helicity injections into the heliosphere.

79 ASTRONOMY AND ASTROPHYSICS↗