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All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

Studies of H I and D I in the local interstellar medium

High-dispersion IUE spectra are presented of the hydrogen Ly-alpha chromospheric emission line of two nearby late-type stars, Capella and Lambda And. Both interstellar H I and D I Ly-alpha absorption can be seen against the chromospheric line, and the density, velocity dispersion, and bulk velocity of the gas in those lines of sight are derived. Limits are placed on the D/H ratio. The results are consistent with the current picture of the local interstellar medium.

Murthy, J.↗
NASA NTRS1992

Where have all the sources gone?

In the continuing quest for an understanding of the cosmic x-ray background, the most difficult technical barrier remains the mismatch between the wavelength band in which the discrete source populations are best characterized (0.1 to 3.5 keV), and the band in which the spectrum of the background is well determined and the bulk of the energy density resides (3.5 to 50 keV). A progress report in an attempt to resolve this conundrum using the Einstein Imaging Proportional Counter (IPC) database and analysis system is presented. The IPC data base is described and how it can be used to search both for missing clusters of galaxies and highly obscured active galactic nuclei is addressed. All 4083 imaging proportional counter observations were examined after flat fielding and editing to optimize sensitivity for diffuse emission on various size scales ranging up to 10 feet. A '2 sigma source' catalog which, when filtered by matching with source catalogs from other wavelength regimes, is shown to reveal new source classes which may be significant contributors to the cosmic x-ray background is being constructed. Optimization techniques are described and the source catalogs which result are presented. Limits on the contributions both classes of sources make to resolving the discrepancy with the higher energy observations are set.

Helfand, D. J.↗
NASA NTRS2005

A Prototype Flux-Plate Heat-Flow Sensor for Venus Surface Heat-Flow Determinations

Venus is the most Earth-like planet in the Solar System in terms of size, and the densities of the two planets are almost identical when selfcompression of the two planets is taken into account. Venus is the closest planet to Earth, and the simplest interpretation of their similar densities is that their bulk compositions are almost identical. Models of the thermal evolution of Venus predict interior temperatures very similar to those indicated for the regions of Earth subject to solid-state convection, but even global analyses of the coarse Pioneer Venus elevation data suggest Venus does not lose heat by the same primary heat loss mechanism as Earth, i.e., seafloor spreading. The comparative paucity of impact craters on Venus has been interpreted as evidence for relatively recent resurfacing of the planet associated with widespread volcanic and tectonic activity. The difference in the gross tectonic styles of Venus and Earth, and the origins of some of the enigmatic volcano-tectonic features on Venus, such as the coronae, appear to be intrinsically related to Venus heat loss mechanism(s). An important parameter in understanding Venus geological evolution, therefore, is its present surface heat flow. Before the complications of survival in the hostile Venus surface environment were tackled, a prototype fluxplate heat-flow sensor was built and tested for use under synthetic stable terrestrial surface conditions. The design parameters for this prototype were that it should operate on a conforming (sand) surface, with a small, self-contained power and recording system, capable of operating without servicing for at least several days. The precision and accuracy of the system should be < 5 mW/sq m. Additional information is included in the original extended abstract.

Morgan, Paul↗
NASA NTRS2005

Fluid-structural dynamics of ground-based and microgravity caloric tests

Microgravity caloric tests aboard the 1983 SpaceLab1 mission produced nystagmus results with an intensity comparable to those elicited during post- and pre- flight tests, thus contradicting the basic premise of Barany's convection hypothesis for caloric stimulation. In this work, we present a dynamic fluid structural analysis of the caloric stimulation of the lateral semicircular canal based on two simultaneous driving forces for the endolymphatic flow: natural convection driven by the temperature-dependent density variation in the bulk fluid and expansive convection caused by direct volumetric displacement of the endolymph during the thermal irrigation. Direct numerical simulations indicate that on earth, the natural convection mechanism is dominant. But in the microgravity environment of orbiting spacecraft, where buoyancy effects are mitigated, expansive convection becomes the sole mechanism for producing cupular displacement. A series of transient 1 g and microgravity case studies are presented to delineate the differences between the dynamics of the 1 g and microgravity endolymphatic flows. The impact of these different flow dynamics on the endolymph-cupula fluid-structural interactions is also analyzed based on the time evolutions of cupular displacement and velocity and the transcupular pressure differences.

Gravitation↗
NASA NTRS2014

Computational and Experimental Investigation of Li-doped Ionic Liquid Electrolytes: [pyr14][tfsi], [pyr13][fsi], and [EMIM][BF4]

We employ molecular dynamics (MD) simulation and experiment to investigate the structure, thermodynamics, and transport of N-methyl-N-butylpyrrolidinium bis(trifluoromethylsufonyl)imide ([pyr14][TFSI]), N -methyl-N-propylpyrrolidinium bis(fluorosufonyl)imide ([pyr13][FSI]), and 1-ethyl-3-methylimidazolium boron tetrafluoride ([EMIM][BF4]), as a function of Li-salt mole fraction (0.05 xLi+ 0.33) and temperature (298 K T 393 K). Structurally, Li+ is shown to be solvated by three anion neigh- bors in [pyr14][TFSI] and four anion neighbors in both [pyr13][FSI] and [EMIM][BF4], and at all levels of xLi+ we find the presence of lithium aggregates. Pulsed field gradient spin-echo NMR measurements of diffusion and electrochemical impedance spectroscopy measurements of ionic conductivity are made for the neat ionic liquids as well as 0.5 molal solutions of Li-salt in the ionic liquids. Bulk ionic liquid properties (density, diffusion, viscosity, and ionic conductivity) are obtained with MD and show excellent agreement with experiment. While the diffusion exhibits a systematic decrease with increasing xLi+, the contribution of Li+ to ionic conductivity increases until reach- ing a saturation doping level of xLi+ 0.10. Comparatively, the Li+ conductivity of [pyr14][TFSI] is an order of magnitude lower than that of the other liquids, which range between 0.1-0.3 mScm. Our transport results also demonstrate the necessity of long MD simulation runs ( 200 ns) required to converge transport properties at room T. The differences in Li+ transport are reflected in the residence times of Li+ with the anions (Li), which are revealed to be much larger for [pyr14][TFSI] (up to 100 ns at the highest doping levels) than in either [EMIM][BF4] or [pyr13][FSI]. Finally, to comment on the relative kinetics of Li+ transport in each liquid, we find that while the net motion of Li+ with its solvation shell (vehicular) significantly contributes to net diffusion in all liquids, the importance of transport through anion exchange (hopping) increases at high xLi+ and in liquids with large anions.

electrolytes↗
NASA NTRS2014

Mercury's Seasonal Sodium Exosphere: MESSENGER Orbital Observations

The Mercury Atmospheric and Surface Composition Spectrometer (MASCS) Ultraviolet and Visible Spectrometer (UVVS) on the MErcury Surface, Space ENvironment, GEochemistry, and Ranging (MESSENGER) spacecraft now orbiting Mercury provides the first close-up look at the planet's sodium exosphere. UVVS has observed the exosphere from orbit almost daily for over 10 Mercury years. In this paper we describe and analyze a subset of these data: altitude profiles taken above the low-latitude dayside and south pole. The observations show spatial and temporal variations, but there are no obvious year-to-year variations in most of the observations. We do not see the episodic variability reported by some ground-based observers. We used these altitude profiles to make estimates of sodium density and temperature. The bulk of the exosphere, at about 1200 K, is much warmer than Mercury's surface. This value is consistent with some ground-based measurements and suggests that photon-stimulated desorption is the primary ejection process. We also observe a tenuous energetic component but do not see evidence of the predicted thermalized (or partially thermalized) sodium near Mercury's surface temperature. Overall we do not see the variable mixture of temperatures predicted by most Monte Carlo models of the exosphere.

Environment↗
NASA NTRS2014

Mercury's Seasonal Sodium Exosphere: MESSENGER Orbital Observations

The Mercury Atmospheric and Surface Composition Spectrometer (MASCS) Ultraviolet and Visible Spectrometer (UVVS) on the MErcury Surface, Space ENvironment, GEochemistry, and Ranging (MESSENGER) spacecraft now orbiting Mercury provides the first close-up look at the planet's sodium exosphere. UVVS has observed the exosphere from orbit almost daily for over 10 Mercury years. In this paper we describe and analyze a subset of these data: altitude profiles taken above the low-latitude dayside and south pole. The observations show spatial and temporal variation but there is little or no year-to-year variation; we do not see the episodic variability reported by ground-based observers. We used these altitude profiles to make estimates of sodium density and temperature. The bulk of the exosphere is about 1200 K, much warmer than Mercury's surface. This value is consistent with some ground-based measurements and suggests that photon-stimulated desorption is the primary ejection process. We also observe a tenuous energetic component but do not see evidence of the predicted thermalized (or partially thermalized) sodium near Mercury's surface temperature. Overall we do not see the variable mixture of temperatures predicted by most Monte Carlo models of the exosphere.

Exosphere↗
DOE OSTI2013

Observation of Non-Maxwellian Electron Distributions in th e NSTX Divertor

The scrape-off layer plasma at the tokamak region is characterized by open field lines and often contains large variations in plasma properties along these field-lines. Proper characterization of local plasma conditions is critical to assessing plasma-material interaction processes occuring at the target. Langmuir probes are frequently employed in tokamak divertors but are challenging to interpretation. A kinetic interpretation for Langmuir probes in NSTX has yielded non-Maxwellian electron distributions in the divertor characterized by cool bulk populations and energetic tail populations with temperatures of 2-4 times the bulk. Spectroscopic analysis and modeling confirms the bulk plasma temperature and density which can only be obtained with the kinetic interpretation

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Relationship between star formation rate and black hole accretion at z=3: the different contributions in quiescent, normal, and starburst galaxies

We investigate the co-evolution of the black hole accretion rate (BHAR) and the star formation rate (SFR) in 1.5<z<2.5 galaxies displaying a greater diversity of star-forming properties compared to previous studies. We combine X-ray stacking and far-IR photometry of stellar mass-limited samples of normal star-forming, starburst, and quiescent/quenched galaxies in the COSMOS field. We corroborate the existence of a strong correlation between BHAR (i.e., the X-ray luminosity, L{sub X}) and stellar mass (M{sub *}) for normal star-forming galaxies, though we find a steeper relation than previously reported. We find that starbursts show a factor of three enhancement in BHAR compared to normal SF galaxies (against a factor of six excess in SFR), while quiescents show a deficit of a factor times 5.5 at a given mass. One possible interpretation of this is that the starburst phase does not coincide with cosmologically relevant BH growth, or that starburst-inducing mergers are more efficient at boosting SFR than BHAR. Contrary to studies based on smaller samples, we find that the BHAR/SFR ratio of main-sequence (MS) galaxies is not mass invariant, but scales weakly as M{sub ∗}{sup 0.43±0.09}, implying faster BH growth in more massive galaxies at z∼2. Furthermore, BHAR/SFR during the starburst is a factor of two lower than in MS galaxies, at odds with the predictions of hydrodynamical simulations of merger galaxies that foresee a sudden enhancement of L{sub X}/SFR during the merger. Finally, we estimate that the bulk of the accretion density of the universe at z∼2 is associated with normal star-forming systems, with only ∼6(±1)% and ∼11(±1)% associated with starburst and quiescent galaxies, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

DED Additively Manufactured HEAs Optimized via Parametric Study of Functionally Graded Materials

Complex concentrated alloys (CCAs) are a system of alloys composition of nearly equiatomic elements, creating a state of high configurational entropy in the material. These alloys are of interest for various industrial applications due to their high strength and hardness, wide operational temperature range, creep and diffusion resistance, and radiation resistance. In the current work CoCrFeNi-base CCAs are synthesize by combining three commonly industrial alloys: IN718, SS316L, and 70Co30Cr (commercially known as Stellite 21), in-situ utilizing directed energy deposition (DED) additive manufacturing (AM). One bulk specimen is fabricated with a 1:1:1 ratio of IN718, SS316L, and 70Co30Cr where IN718 is a source of nickel and chrome, SS316 is a source of iron and chrome, and 70Co30Cr is a source of cobalt and supplemental chrome. Additionally, a functionally graded material (FGM) of the identified CCA system from SS316 was fabricated with 10 layers, where the initial five layers are the base material of SS316L and graded by steps of 20% to transition to the CCA system. Overall build quality, microstructure, compositional distribution, phases analysis, and microhardness were studied by laser optical microscopy, scanning election microscopy (SEM), energy dispersive spectroscopy (EDS), X-ray diffraction analysis (XRD), and Vickers microhardness techniques. Overall build quality showed a successful bulk build with acceptable density, however unmelted particles are observed in the as-built alloy. Compositional results show that the system meets the Boltzmann’s hypothesis definition of an HEA, and that an FCC CCA was produced with increased hardness, small grain size, and superior hardness properties to the SS316L substrate. While initial XRD results show predominately FCC structure, EDS analysis of interdendritic regions show the existence of Laves phases in the material. The fabrication of an FGM CCA allowed for potential screening of additional alloy mixes which may be of interest to explore in future research, and the resulting composition is compared to predicted values. This novel method of CCA fabrication results in substantial cost savings of these CCA systems over traditional methods.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Thermodynamics of technetium: Reconciling theory and experiment using density functional perturbation analysis

The structure, lattice dynamics and thermodynamic properties of bulk technetium were investigated within the framework of density functional theory. The phonon density of states spectrum computed with density functional perturbation theory closely matches inelastic coherent neutron scattering measurements. The thermal properties of technetium were derived from phonon frequencies calculated within the quasi-harmonic approximation (QHA), which introduces a volume dependence of phonon frequencies as a part of the anharmonic effect. As a result, the predicted thermal expansion and isobaric heat capacity of technetium are in excellent agreement with available experimental data for temperatures up to ~1600 K.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Aero-Optics of Hypersonic Turbulent Boundary Layers

Aero-optics refers to optical distortions due to index-of-refraction gradients that are induced by aerodynamic density gradients. At hypersonic flow conditions, the bulk velocity is many times the speed of sound and density gradients may originate from shock waves, compressible turbulent structures, acoustic waves, thermal variations, etc. Due to the combination of these factors, aero-optic distortions are expected to differ from those common to sub-sonic and lower super-sonic speeds. This report summarizes the results from a 2019-2022 Laboratory Directed Research and Development (LDRD) project led by Sandia National Laboratories in collaboration with the University of Notre Dame, New Mexico State University, and the Georgia Institute of Technology. Efforts extended experimental and simulation methodologies for the study of turbulent hypersonic boundary layers. Notable experimental advancements include development of spectral de-aliasing techniques for highspeed wavefront measurements, a Spatially Selective Wavefront Sensor (SSWFS) technique, new experimental data at Mach 8 and 14, a Quadrature Fringe Imaging Interferometer (QFII) technique for time-resolved index-of-refraction measures, and application of QFII to shock-heated air. At the same time, model advancements include aero-optic analysis of several Direct Numerical Simulation (DNS) datasets from Mach 0.5 to 14 and development of wall-modeled Large Eddy Simulation (LES) techniques for aero-optic predictions. At Mach 8 measured and predicted root mean square Optical Path Differences agree within confidence bounds but are higher than semi-empirical trends extrapolated from lower Mach conditions. Overall, results show that aero-optic effects in the hypersonic flow regime are not simple extensions from prior knowledge at lower speeds and instead reflect the added complexity of compressible hypersonic flow physics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Competition within low-density bacterial populations as an unexpected factor regulating carbon decomposition in bulk soil

Bacterial decomposition of organic matter in soils is generally believed to be mainly controlled by the access bacteria have to organic substrate. The influence of bacterial traits on this control has, however, received little attention. Using the substrate-dependent Monod growth model, we develop a bioreactive transport model to screen the interactive impacts of spatial dispersion and bacterial traits on mineralization. Bacterial traits primarily involved in the bacterial response to the substrate concentration, such as the maximum specific uptake rate and efficiency, the adaptation time of the uptake rate and the initial population density, are considered. We compare the model results with two sets of previously performed cm-scale soil-core experiments in which the mineralization of the pesticide 2,4-D was measured under well-controlled initial distributions and transport conditions. Bacterial dispersion away from the initial substrate location induced a significant increase in 2,4-D mineralization. Additionally, it reveals an increase of specific uptake rates at lower bacterial densities, more than compensating the decrease of specific uptake rates caused by substrate dilution. This regulation of bacterial activities by density, caused by the local depletion of substrate by competing bacteria, becomes dominant for bacteria with an efficient uptake of substrate at low substrate concentrations (a common feature of oligotrophs). Such oligotrophs, commonly found in soils, compete with each other for substrate even at remarkably low population densities. The ratio-dependent Contois growth model, which includes a density regulation in the expression of the uptake efficiency, is more accurate and convenient to calibrate than the substrate-dependent Monod model, at least under these conditions. In view of their strong interactions, bioreactive and transport processes cannot be handled independently but should be integrated, in particular when reactive processes of interest are carried out by oligotrophs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Improved Superconducting Properties in Graphene-Doped MgB{sub 2} Prepared by Coating Method

The effects of graphene doping on the phase formation and superconductivity of MgB{sub 2} bulks synthesized with different process have been studied systemically. Considering the scattering structure of graphene, coating method was applied to enhance the uniformity of graphene doping. The graphene coated B addition was expected to improve the critical current density of MgB{sub 2} bulks. In our study, several experiments were performed to find out the suitable way for graphene doping. The coating method could enhance the critical current density of MgB{sub 2} from 1.9 × 10{sup 5} to 2.5 × 10{sup 5} A/cm{sup 2} at 20 K and 0 T, compared with that of the undoped sample. And the superconductivity of MgB{sub 2} prepared by coating method got obvious improvement at high field compared with that of pure graphene doping bulk. It can be concluded that the coating method could ensure the uniformity of graphene doping in MgB{sub 2} and refined the grain crystalline effectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Depolarized light scattering and dielectric response of a peptide dissolved in water

The density and orientational relaxation of bulk water can be separately studied by depolarized light scattering (DLS) and dielectric spectroscopy (DS), respectively. Here, we ask the question of what are the leading collective modes responsible for polarization anisotropy relaxation (DLS) and dipole moment relaxation (DS) of solutions involving mostly hydrophobic solute-water interfaces. We study, by atomistic molecular dynamics simulations, the dynamics and structure of hydration water interfacing N-Acetyl-leucine-methylamide dipeptide. The DLS response of the solution is consistent with three relaxation processes: bulk water, rotations of single solutes, and collective dipole-induced-dipole polarizability of the solutes, with the time-scale of 130–200 ps. No separate DLS response of the hydration shell has been identified by our simulations. Density fluctuations of the hydration layer, which largely contribute to the response, do not produce a dynamical process distinct from bulk water. We find that the structural perturbation of the orientational distribution of hydration waters by the dipeptide solute is quite significant and propagates ∼3−5 hydration layers into the bulk. This perturbation is still below that produced by hydrated globular proteins. Despite this structural perturbation, there is little change in the orientational dynamics of the hydration layers, compared to the bulk, as probed by both single-particle orientational dynamics and collective dynamics of the dipole moment of the shells. There is a clear distinction between the perturbation of the interfacial structure by the solute-solvent interaction potential and the perturbation of the interfacial dynamics by the corresponding forces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water

The infrared (IR) spectra of polypeptides are dominated by the so-called amide bands. Because they originate from the strongly polar and polarizable amide groups (AGs) making up the backbone, their spectral positions sensitively depend on the local electric fields. Aiming at accurate computations of these IR spectra by molecular dynamics (MD) simulations, which derive atomic forces from a hybrid quantum and molecular mechanics (QM/MM) Hamiltonian, here we consider the effects of solvation in bulk liquid water on the amide bands of the AG model compound N-methyl-acetamide (NMA). As QM approach to NMA we choose grid-based density functional theory (DFT). For the surrounding MM water, we develop, largely based on computations, a polarizable molecular mechanics (PMM) model potential called GP6P, which features six Gaussian electrostatic sources (one induced dipole, five static partial charge distributions) and, therefore, avoids spurious distortions of the DFT electron density in hybrid DFT/PMM simulations. Bulk liquid GP6P is shown to have favorable properties at the thermodynamic conditions of the parameterization and beyond. Lennard-Jones (LJ) parameters of the DFT fragment NMA are optimized by comparing radial distribution functions in the surrounding GP6P liquid with reference data obtained from a “first-principles” DFT-MD simulation. Finally, IR spectra of NMA in GP6P water are calculated from extended DFT/PMM-MD trajectories, in which the NMA is treated by three different DFT functionals (BP, BLYP, B3LYP). Method-specific frequency scaling factors are derived from DFT-MD simulations of isolated NMA. The DFT/PMM-MD simulations with GP6P and with the optimized LJ parameters then excellently predict the effects of aqueous solvation and deuteration observed in the IR spectra of NMA. As a result, the methods required to accurately compute such spectra by DFT/PMM-MD also for larger peptides in aqueous solution are now at hand.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Effect of Confinement on the Density and Diffusivity of Organic Molecules in Single-Digit Nanopores Relative to Bulk Fluid Behavior

Prediction of fluid properties in microporous and mesoporous confinement is non-trivial due to distinct influences from pore surface functionality and shape and fluid molecular characteristics. The vast majority of literature focuses nearly exclusively on a small number of components that are generally low molecular weight gases and vapors. Missing are studies that utilize a relatively large number of compounds that are liquid at ambient conditions to probe the impact of molecular shape and size on confined fluid properties. Such materials are of great interest in the extraction of oil and gas from shale reservoirs or for the design of selective adsorbents for chemical separation. In this work, we reveal non-intuitive relationships that emerge when comparing bulk fluid properties to those when confined in amorphous silica single-digit nanopores (approx. 5 nm SBA-15), specifically the confined density and self-diffusivity. A counterintuitive result was obtained where larger molecules had relatively faster self-diffusivities; however, this behavior was revealed to be caused by these larger compounds exhibiting a relatively low density when confined. As the prediction of confined fluid properties impacts a diversity of disciplines, the results highlight the need for additional investigations where consistent and large-scale experimental procedures are employed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗