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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Reduction of small-angle scattering profiles to finite sets of structural invariants

This paper shows how small-angle scattering (SAS) curves can be decomposed in a simple sum using a set of invariant parameters called K n which are related to the shape of the object of study. These K n , together with a radius R , give a complete theoretical description of the SAS curve. Adding an overall constant, these parameters are easily fitted against experimental data giving a concise comprehensive description of the data. The pair distance distribution function is also entirely described by this invariant set and the D max parameter can be measured. In addition to the understanding they bring, these invariants can be used to reliably estimate structural moments beyond the radius of gyration, thereby rigorously expanding the actual set of model-free quantities one can extract from experimental SAS data, and possibly paving the way to designing new shape reconstruction strategies.

Houdayer, Jérôme↗
DOE OSTI2021

Alkaline salt-promoted construction of hydrophilic and nitrogen deficient graphitic carbon nitride with highly improved photocatalytic efficiency

Graphitic carbon nitride (g-C 3 N 4 ) possesses fascinating merits, but its practical applications are limited by the inferior properties of limited visible-light sorption, rapid recombination of photo-excited charge carriers and low electrical conductivity. Introduction of N-defects is an efficient approach to tune its optical properties, but strategies capable of creating abundant vacancies and simultaneously maintaining the highly crystalline architecture are still limited and highly desired. In this work, a facile construction methodology was demonstrated to afford g-C 3 N 4 with abundant N vacancies, high crystallinity, a hydrophilic surface structure, a small particle size, and an increased surface area under neat and mild conditions. Furthermore, the essence of our approach lies in the treatment of the bulk g-C 3 N 4 precursor with an alkaline salt (LiN(SiMe 3 ) 2 ) with a low melting point, moderate nucleophilicity, and easy removal procedures. The unique structural properties of the afforded ND-g-C 3 N 4 allow for a significantly redshifted absorption edge and enhanced charge carrier separation, leading to superior photocatalytic hydrogen evolution performance three times that obtained by pristine g-C 3 N 4 . The modification strategy developed herein sheds light on the fabrication of g-C 3 N 4 -based materials with improved photocatalytic efficiency via efficient introduction of N defects, variation of the surface structure, and retention of the high crystallinity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Plasma phenomenology in astrophysical systems: Radio-sources and jets

We review the plasma phenomenology in the astrophysical sources which show appreciable radio emissions, namely Radio-Jets from Pulsars, Microquasars, Quasars, and Radio-Active Galaxies. A description of their basic features is presented, then we discuss in some details the links between their morphology and the mechanisms that lead to the different radio-emissions, investigating especially the role played by the plasma configurations surrounding compact objects (Neutron Stars, Black Holes). For the sake of completeness, we briefly mention observational techniques and detectors, whose structure set them apart from other astrophysical instruments. The fundamental ideas concerning angular momentum transport across plasma accretion disks—together with the disk-source-jet coupling problem—are discussed, by stressing their successes and their shortcomings. An alternative scenario is then inferred, based on a parallelism between astrophysical and laboratory plasma configurations, where small-scale structures can be found. We will focus our attention on the morphology of the radio-jets, on their coupling with the accretion disks and on the possible triggering phenomena, viewed as profiles of plasma instabilities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2004

Density, Velocity and Ionization Structure in Accretion-Disc Winds

This was a project to exploit the unique capabilities of FUSE to monitor variations in the wind- formed spectral lines of the luminous, low-inclination, cataclysmic variables(CV) -- RW Sex. (The original proposal contained two additional objects but these were not approved.) These observations were intended to allow us to determine the relative roles of density and ionization state changes in the outflow and to search for spectroscopic signatures of stochastic small-scale structure and shocked gas. By monitoring the temporal behavior of blue-ward extended absorption lines with a wide range of ionization potentials and excitation energies, we proposed to track the changing physical conditions in the outflow. We planned to use a new Monte Carlo code to calculate the ionization structure of and radiative transfer through the CV wind. The analysis therefore was intended to establish the wind geometry, kinematics and ionization state, both in a time-averaged sense and as a function of time.

Sonneborn, George↗
NASA NTRS1981

The magnetopause of the earth and planets

The intrinsic magnetic fields of Mercury, the earth, Jupiter and Saturn, all deflect the solar wind well above the planetary surface. The current layer or magnetopause which flows between the magnetized solar wind and magnetospheric plasmas should play an important role in determining the strength of the interaction but has only been investigated at the earth where the interplanetary magnetic field direction is found to exert a primary control on the structure of the magnetopause and the global dynamics of the magnetosphere. The solar wind interaction with Venus is quite different than that with the earth because Venus has at most a very weak magnetic field. Nevertheless, the current layer on the Venus ionopause has many similarities to that of the earth, in particular the presence of small scale structure.

Russell, C. T.↗
DOE OSTI2018

Synthesis of hierarchical 1D NiO assisted by microwave as anode material for lithium-ion batteries

Highlights: • Fast microwave solvothermal reaction is applied to obtain hierarchical 1 D NiO. • NiC{sub 2}O{sub 4}·2H{sub 2}O template forms within 30 min without any organic chelating agent. • High surface area of 208.8 m{sup 2} g{sup −1} is obtained due to the porous structure. • High initial capacity above 1000 mAh g{sup −1} is reached at 1.0 A g{sup −1}. • At 5.0 A g{sup −1}, high charge/discharge capacity of 574/611 mAh g{sup −1} is obtained. - Abstract: Fast solvothermal reaction assisted with microwave is performed to obtain hierarchical 1 D NiO with porous structure. First, the 1D NiC{sub 2}O{sub 4}·2H{sub 2}O precursor template grows within only 30 min without any other organic chelating agent. Then, a facile heat-treatment is carried out to get the final NiO through gas removal. High surface area of 208.8 m{sup 2} g{sup −1} is obtained due to the porous structure and small particle size of NiO. Thus, high initial charge/discharge capacity of 1020/1427 mAh g{sup −1} is obtained at 100 mA g{sup −1}. Even increasing the current density to 5.0 A g{sup −1}, high charge/discharge capacity of 574/611 mAh g{sup −1} can be obtained. Such good rate capability is attributed to the special hierarchical 1D structure which offers fast transfer of electrons and Li ions. Such facile strategy is considered as one of the most promising candidates to get anode material with remarkable electrochemical performances for application in lithium ion batteries.

36 MATERIALS SCIENCE↗
NASA NTRS1993

The evolution of massive stars including mass loss - Presupernova models and explosion

The evolution of massive stars of 35, 40, 60, and 85 solar masses is followed through all stages of nuclear burning to the point of Fe core collapse. Critical nuclear reaction and mass-loss rates are varied. Efficient mass loss during the Wolf-Rayet (WR) stage is likely to lead to final masses as small as 4 solar masses. For a reasonable parameterization of the mass loss, there may be convergence of all WR stars, both single and in binaries, to a narrow band of small final masses. Our representative model, a 4.25 solar-mass WR presupernova derived from a 60 solar mass star, is followed through a simulated explosion, and its explosive nucleosynthesis and light curve are determined. Its properties are similar to those observed in Type Ib supernovae. The effects of the initial mass and mass loss on the presupernova structure of small mass WR models is also explored. Important properties of the presupernova star and its explosion can only be obtained by following the complete evolution starting on the main sequence.

Woosley, S. E.↗
DOE OSTI2018

Analyzing the gamma-ray sky with wavelets

We analyze the gamma-ray sky at energies of 0.5 to 50 GeV using the undecimated wavelet transform on the sphere. Focusing on the inner 60°×60° of the sky, we identify and characterize four separate residuals beyond the expected Milky Way diffuse emission. We detect the Fermi bubbles, finding compelling evidence that they are diffuse in nature and contain very little small-scale structure. We detect the “cocoon” inside the southern bubble, and we also identify its northern counterpart above 2 GeV. The northern cocoon lies along the same axis but is ~30% dimmer than the southern one. We characterize the Galactic center excess, which we find extends up to 20° in |b|. At latitudes |b|≤5° we find evidence for power in small angular scales that could be the result of point-source contributions, but for |b|≥5° the Galactic center excess is dominantly diffuse in its nature. Our findings show either that the Galactic center excess and Fermi bubbles connect smoothly or that the bubbles brighten significantly below 15° in latitude. We find that the Galactic center excess appears off-center toward negative ℓ. Additionally, we find and characterize two emissions along the Galactic disk centered at ℓ≃+25° and -20°. Furthermore, these emissions are significantly more elongated along the Galactic disk than the Galactic center excess.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Structural influences on charge carrier dynamics for small-molecule organic photovoltaics

We investigated the structural influences on the charge carrier dynamics in zinc phthalocyanine/fullerene (ZnPc/C{sub 60}) photovoltaic cells by introducing poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) and 2,5-bis(4-biphenylyl)-bithiophene (BP2T) between indium tin oxide and ZnPc layers. ZnPc films can be tuned to be round, long fiber-like, and short fiber-like structure, respectively. Time-resolved microwave conductivity measurements reveal that charge carrier lifetime in ZnPc/C{sub 60} bilayer films is considerably affected by the intra-grain properties. Transient photocurrent of ZnPc single films indicated that the charge carriers can transport for a longer distance in the long fiber-like grains than that in the round grains, due to the greatly lessened grain boundaries. By carefully controlling the structure of ZnPc films, the short-circuit current and fill factor of a ZnPc/C{sub 60} heterojunction solar cell with BP2T are significantly improved and the power conversion efficiency is increased to 2.6%, which is 120% larger than the conventional cell without BP2T.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Enhanced early galaxy formation in JWST from axion dark matter?

We demonstrate that enhanced early galaxy formation can generically arise in axion-like particle (ALP) dark matter (DM) models with a delayed onset of axion field oscillation. In these models, the formation of localized massive objects enhances structure formation, potentially addressing the excess recently observed by the James Webb Space Telescope (JWST), while remaining consistent with existing constraints. We identify viable parameter space with the ALP mass in the range of 10 −22 eV m a < 10 –19 eV. In addition, we show that the ALP parameter regions of interest can lead to intriguing complementary signatures in the small scale structure of DM halos and existing experimental searches for ALPs.

Bird, Simeon↗
DOE OSTI2013

Exciton and biexciton dynamics in single self-assembled InAs/InGaAlAs/InP quantum dash emitting near 1.55 μm

Exciton and biexciton dynamics in a single self-assembled InAs/In{sub 0.53}Ga{sub 0.23}Al{sub 0.24}As/InP(001) quantum dash emitting near 1.55 μm has been investigated by micro-photoluminescence and time-resolved micro-photoluminescence at T = 4.2 K. The exciton and biexciton fine structure splitting of ∼60 μeV, the biexciton binding energy of ∼3.5 meV, and the characteristic exciton and biexciton decay times of 2.0 ± 0.1 ns and 1.1 ± 0.1 ns, respectively, have been determined. The measurement of the biexciton and exciton cross-correlation statistics of the photon emission confirmed the cascaded relaxation process. The exciton-to-biexciton decay time ratio and a small fine structure splitting suggest carrier localization within the investigated quantum dash.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

NUMERICAL EXPERIMENTS ON FINE STRUCTURE WITHIN RECONNECTING CURRENT SHEETS IN SOLAR FLARES

We perform resistive magnetohydrodynamic simulations to study the internal structure of current sheets that form during solar eruptions. The simulations start with a vertical current sheet in mechanical and thermal equilibrium that separates two regions of the magnetic field with opposite polarity which are line-tied at the lower boundary representing the photosphere. Reconnection commences gradually due to an initially imposed perturbation, but becomes faster when plasmoids form and produce small-scale structures inside the current sheet. These structures include magnetic islands or plasma blobs flowing in both directions along the sheet, and X-points between pairs of adjacent islands. Among these X-points, a principal one exists at which the reconnection rate reaches maximum. A fluid stagnation point (S-point) in the sheet appeared where the reconnection outflow bifurcates. The S-point and the principal X-point (PX-point) are not co-located in space though they are very close to one another. Their relative positions alternate as reconnection progresses and determine the direction of motion of individual magnetic islands. Newly formed islands move upward if the S-point is located above the PX-point, and downward if the S-point is below the PX-point. Merging of magnetic islands was observed occasionally between islands moving in the same direction. Reconnected plasma flow was observed to move faster than blobs nearby.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1990

The fluid mechanics of continuous flow electrophoresis

The overall objective is to establish theoretically and confirm experimentally the ultimate capabilities of continuous flow electrophoresis chambers operating in an environment essentially free of particle sedimentation and buoyancy. The efforts are devoted to: (1) studying the effects of particle concentration on sample conductivity and dielectric constant. The dielectric constant and conductivity were identified as playing crucial roles in the behavior of the sample and on the resolving power and throughput of continuous flow devices; and (2) improving the extant mathematical models to predict flow fields and particle trajectories in continuous flow electrophoresis. A dielectric spectrometer was designed and built to measure the complex dielectric constant of a colloidal dispersion as a function of frequency between 500 Hz and 200 kHz. The real part of the signal can be related to the sample's conductivity and the imaginary part to its dielectric constant. Measurements of the dielectric constants of several different dispersions disclosed that the dielectric constants of dilute systems of the sort encountered in particle electrophoresis are much larger than would be expected based on the extant theory. Experiments were carried out to show that, in many cases, this behavior is due to the presence of a filamentary structure of small hairs on the particle surface. A technique for producing electrokinetically ideal synthetic latex particles by heat treating was developed. Given the ubiquitous nature of hairy surfaces with both cells and synthetic particles, it was deemed necessary to develop a theory to explain their behavior. A theory for electrophoretic mobility of hairy particles was developed. Finally, the extant computer programs for predicting the structure of electro-osmotically driven flows were extended to encompass flow channels with variable wall mobilities.

Saville, D. A.↗
DOE OSTI2022

Accurate Modeling of Bromide and Iodide Hydration with Data-Driven Many-Body Potentials

Ion–water interactions play a central role in determining the properties of aqueous systems in a wide range of environments. However, a quantitative understanding of how the hydration properties of ions evolve from small aqueous clusters to bulk solutions and interfaces remains elusive. Here, we introduce the second generation of data-driven many-body energy (MBnrg) potential energy functions (PEFs) representing bromide–water and iodide–water interactions. The MB-nrg PEFs use permutationally invariant polynomials to reproduce two-body and three-body energies calculated at the coupled cluster level of theory, and implicitly represent all higher-body energies using classical many-body polarization. Further, a systematic analysis of the hydration structure of small Br - (H 2 O) n and I - (H 2 O) n clusters demonstrates that the MBnrg PEFs predict interaction energies in quantitative agreement with “gold standard” coupled cluster reference values. Importantly, when used in molecular dynamics simulations carried out in the isothermal-isobaric ensemble for single bromide and iodide ions in liquid water, the MB-nrg PEFs predict extended X-ray absorption fine structure (EXAFS) spectra that accurately reproduce the experimental spectra, which thus allows for characterizing the hydration structure of the two ions with high level of confidence.

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

Structure-Based Design of a Small Molecule CD4-Antagonist with Broad Spectrum Anti-HIV-1 Activity

Earlier we reported the discovery and design of NBD-556 and their analogs which demonstrated their potential as HIV-1 entry inhibitors. However, progress in developing these inhibitors has been stymied by their CD4-agonist properties, an unfavorable trait for use as drug. Here in this paper, we demonstrate the successful conversion of a full CD4-agonist (NBD-556) through a partial CD4-agonist (NBD-09027), to a full CD4-antagonist (NBD-11021) by structure-based modification of the critical oxalamide midregion, previously thought to be intolerant of modification. NBD-11021 showed unprecedented neutralization breath for this class of inhibitors, with pan-neutralization against a panel of 56 Env-pseudotyped HIV-1 representing diverse subtypes of clinical isolates (IC 50 as low as 270 nM). The cocrystal structure of NBD-11021 complexed to a monomeric HIV-1 gp120 core revealed its detail binding characteristics. The study is expected to provide a framework for further development of NBD series as HIV-1 entry inhibitors for clinical application against AIDS.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Turbulent mixing of a slightly supercritical van der Waals fluid at low-Mach number

Supercritical fluids near the critical point are characterized by liquid-like densities and gas-like transport properties. These features are purposely exploited in different contexts ranging from natural products extraction/fractionation to aerospace propulsion. Large part of studies concerns this last context, focusing on the dynamics of supercritical fluids at high Mach number where compressibility and thermodynamics strictly interact. Despite the widespread use also at low Mach number, the turbulent mixing properties of slightly supercritical fluids have still not investigated in detail in this regime. This topic is addressed here by dealing with Direct Numerical Simulations of a coaxial jet of a slightly supercritical van der Waals fluid. Since acoustic effects are irrelevant in the low Mach number conditions found in many industrial applications, the numerical model is based on a suitable low-Mach number expansion of the governing equation. According to experimental observations, the weakly supercritical regime is characterized by the formation of finger-like structures – the so-called ligaments – in the shear layers separating the two streams. The mechanism of ligament formation at vanishing Mach number is extracted from the simulations and a detailed statistical characterization is provided. Ligaments always form whenever a high density contrast occurs, independently of real or perfect gas behaviors. The difference between real and perfect gas conditions is found in the ligament small-scale structure. More intense density gradients and thinner interfaces characterize the near critical fluid in comparison with the smoother behavior of the perfect gas. A phenomenological interpretation is here provided on the basis of the real gas thermodynamics properties.

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

Structure of the toxic core of α-synuclein from invisible crystals

We report that the protein α-synuclein is the main component of Lewy bodies, the neuron-associated aggregates seen in Parkinson disease and other neurodegenerative pathologies. An 11-residue segment, which we term NACore, appears to be responsible for amyloid formation and cytotoxicity of human α-synuclein. Here we describe crystals of NACore that have dimensions smaller than the wavelength of visible light and thus are invisible by optical microscopy. As the crystals are thousands of times too small for structure determination by synchrotron X-ray diffraction, we use micro-electron diffraction to determine the structure at atomic resolution. The 1.4 Å resolution structure demonstrates that this method can determine previously unknown protein structures and here yields, to our knowledge, the highest resolution achieved by any cryo-electron microscopy method to date. The structure exhibits protofibrils built of pairs of face-to-face β-sheets. X-ray fibre diffraction patterns show the similarity of NACore to toxic fibrils of full-length α-synuclein. Finally, the NACore structure, together with that of a second segment, inspires a model for most of the ordered portion of the toxic, full-length α-synuclein fibril, presenting opportunities for the design of inhibitors of α-synuclein fibrils.

Lewy bodies↗
DOE OSTI2014

Crystal structures of sialyltransferase from Photobacterium damselae

Sialyltransferase structures fall into either GT-A or GT-B glycosyltransferase fold. Some sialyltransferases from the Photobacterium genus have been shown to contain an additional N-terminal immunoglobulin (Ig)-like domain. Photobacterium damselae α2–6-sialyltransferase has been used efficiently in enzymatic and chemoenzymatic synthesis of α2–6-linked sialosides. In this paper, we report three crystal structures of this enzyme. Two structures with and without a donor substrate analog CMP-3F(a)Neu5Ac contain an immunoglobulin (Ig)-like domain and adopt the GT-B sialyltransferase fold. The binary structure reveals a non-productive pre-Michaelis complex, which are caused by crystal lattice contacts that prevent the large conformational changes. The third structure lacks the Ig-domain. Finally, comparison of the three structures reveals small inherent flexibility between the two Rossmann-like domains of the GT-B fold.

59 BASIC BIOLOGICAL SCIENCES↗