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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Energy resolution experiments of conical organic scintillators and a comparison with Geant4 simulations

An increase in light-collection efficiency (LCE) improves the energy resolution of scintillator-based detection systems. An improvement in energy resolution can benefit detector performance, for example by lowering the measurement threshold and achieving greater accuracy in light-output calibration. This work shows that LCE can be increased by modifying the scintillator shape to reduce optical-photon reflections, thereby decreasing transmission and absorption likelihood at the reflector boundary. The energy resolution of four organic scintillators (EJ200) were compared: two cones and two right-circular cylinders, all with equal base diameter and height (50 mm). The sides of each shape had two surface conditions: one was polished and the other was ground. Each scintillator was coupled to the center of four photomultiplier tube (PMT) configurations of different diameters. The photocathode response of all PMTs was assessed as a function of position using a small cube (5 mm height) of EJ200. The worst configuration, a highly polished conical scintillator mated to a PMT of equal base diameter, produced a smeared energy spectrum. The cause of spectrum smearing is explored in detail. Results demonstrate that a ground cone had the greatest improvement in energy resolution over a ground cylinder by approximately 16.2% at 478 keVee, when using the largest diameter (127 mm) PMT. Furthermore, this result is attributed to the greater LCE of the cone, its ground surface, and the uniform photocathode response near center of the largest PMT. Optical-photon transport simulations in Geant4 of the cone and cylinder assuming a diffuse reflector and a uniform photocathode were compared to the best experimental configuration and agreed well. If a detector application requires excellent energy resolution above all other considerations, a ground cone on a large PMT is recommended over a cylinder.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Shielding of the azimuthal magnetic field by the anode plasma in a relativistic self-magnetic-pinch diode

In relativistic electron beam diodes, the self-generated magnetic field causes electron-beam focusing at the center of the anode. Generally, plasma is formed all over the anode surface during and after the process of the beam focusing. In this work, we use visible-light Zeeman-effect spectroscopy for the determination of the magnetic field in the anode plasma in the Sandia 10 MV, 200 kA (RITS-6) electron beam diode. The magnetic field is determined from the Zeeman-dominated shapes of the Al III 4 s –4 p and C IV 3 s –3 p doublet emissions from various radial positions. Near the anode surface, due to the high plasma density, the spectral line-shapes are Stark-dominated, and only an upper limit of the magnetic field can be determined. The line-shape analysis also yields the plasma density. The data yield quantitatively the magnetic-field shielding in the plasma. In conclusion, the magnetic-field distribution in the plasma is compared to the field-diffusion prediction and found to be consistent with the Spitzer resistivity, estimated using the electron temperature and charge-state distribution determined from line intensity ratios.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2009

Control-Relevant Modeling, Analysis, and Design for Scramjet-Powered Hypersonic Vehicles

Within this paper, control-relevant vehicle design concepts are examined using a widely used 3 DOF (plus flexibility) nonlinear model for the longitudinal dynamics of a generic carrot-shaped scramjet powered hypersonic vehicle. Trade studies associated with vehicle/engine parameters are examined. The impact of parameters on control-relevant static properties (e.g. level-flight trimmable region, trim controls, AOA, thrust margin) and dynamic properties (e.g. instability and right half plane zero associated with flight path angle) are examined. Specific parameters considered include: inlet height, diffuser area ratio, lower forebody compression ramp inclination angle, engine location, center of gravity, and mass. Vehicle optimizations is also examined. Both static and dynamic considerations are addressed. The gap-metric optimized vehicle is obtained to illustrate how this control-centric concept can be used to "reduce" scheduling requirements for the final control system. A classic inner-outer loop control architecture and methodology is used to shed light on how specific vehicle/engine design parameter selections impact control system design. In short, the work represents an important first step toward revealing fundamental tradeoffs and systematically treating control-relevant vehicle design.

Rodriguez, Armando A.↗
NASA NTRS2025

Sulfur outgassing and in-gassing in lunar orange glass beads and implications for 33S “Anomaly” in the Moon

Our recent investigations have discovered inward diffusion (in-gassing) of moderately volatile elements (MVEs; e.g., Na, K and Cu) from volcanic gas into volcanic beads/droplets. In this work, we examine the distribution of sulfur in lunar orange glass beads. Our analyses reveal that sulfur exhibits a non-uniform distribution across the beads, forming “U” or “W” shaped profiles typical of in-gassing. A model developed to assess sulfur contributions from different sources (original magmatic sulfur versus atmospheric in-gassed sulfur) in the orange beads indicates that atmospheric sulfur in-gassed during eruption contributes approximately 9–24 % to the total sulfur content of an orange bead, averaging around 16 %. This in-gassed sulfur is derived from the eruption plume, where atmospheric sulfur could undergo photochemical reactions induced by UV light, leading to mass independent fractionation and a distinct sulfur isotope signature. Interestingly, a recent study discovered a small mass independent isotope fractionation of sulfur in lunar orange glass beads in drive tube 74002/1 and a lack of such mass independent isotope fractionation in black glass beads in the same lunar sample. This finding contrasts with sulfur in lunar basalts, which typically exhibit mass dependent fractionation. With our work, the observed mass independent fractionation signal in sulfur isotopes of orange beads can be attributed to the in-gassing of photolytic sulfur in the optically thin part of the eruption plume where UV light can penetrate. Using the sulfur isotope data of lunar orange beads, we estimate that the Δ33S value of atmospheric sulfur is approximately −0.18 ‰. Our study provides new insights into the complex dynamics of volatile elements in lunar volcanic processes, highlighting the role of in-gassing in shaping sulfur isotope signatures in volcanic glass beads.

Xue Su↗
DOE OSTI2023

Injection mechanisms in a III -nitride light-emitting diode as seen by self-emissive electron microscopy

Here, we report on the investigation of an electrically biased high efficiency green III-nitride light-emitting diode (LED) by electron emission microscopy (EEM) using a low-energy electron microscope (LEEM). The surface of the LED was activated to negative electron affinity via deposition of a submonolayer of Cs. With the illumination column of the LEEM turned off, upon electrical injection of the LED, we directly image the hot electrons generated by eeh Auger-Meitner nonradiative processes that diffuse through the top p-Ga N layer and emit out the surface of the biased LED. By determining the source of emitted electrons using complementary electron emission spectroscopy measurements, EEM allows us to effectively map the carrier density within the LED. Using EEM, we observed nonelectron emitting regions with a density of approximately 3 × 10 8 cm -2 , identified as V-shaped defects (V-defects). This is confirmed through the corresponding dark spots of panchromatic cathodoluminescence measurements of the same sample and by plan-view transmission electron microscopy. The absence of electron emission at the sidewall of the V-defects can be attributed to several factors, including reduced carrier density in the sidewall quantum wells due to carriers traveling fast through the semipolar sidewalls before being injected into the planar quantum wells, the reduced population of hot electrons surviving diffusion through the thicker p-GaN filling in the V-defect before emission onto vacuum, and a smaller Auger-Meitner coefficient for the low In content semipolar sidewall quantum wells. The stronger electron emission observed at the ridges of most V-defects compared to the planar quantum well regions indicates larger local injected carrier densities, confirming that V-defect sidewalls allow for strong lateral carrier injection when compared to the weaker vertical injection away from the V-defect as evidenced by the weaker electron emission intensity away from the V-defects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Mechanistic nuclear fuel performance modeling of uranium nitride

Uranium mononitride (UN) is a nuclear fuel candidate for advanced reactor designs and an alternative being considered for light water reactors due to its higher thermal conductivity and uranium density than UO 2 . As with any nuclear fuel, swelling and fission gas release are important factors for safety, while also being some of the hardest phenomena to predict with a high degree of confidence. Getting a grasp on the gas swelling behavior and release is crucial to lower the barrier for UN utilization. An accelerated swelling rate at high temperatures observed experimentally, sometimes referred to as “breakaway swelling,” further complicates the prediction of fuel performance of UN. A mechanistic model has been developed using a multiscale approach to describe the intragranular and intergranular fission gas behavior. Lower-length-scale calculations have been employed to inform models of the gas and self-diffusion behavior, resolution rate, and bubble shape. Leveraging previous work on high burnup UO 2 , two populations of intragranular bubbles are considered; small bulk bubbles and larger bubbles located along dislocations. The dislocation bubbles were found to be crucial to the overall swelling behavior, and the breakaway swelling transition was associated with the transition in the gas atom diffusion mechanism from an irradiation-induced athermal diffusion regime at lower temperatures to an intrinsic thermal equilibrium regime at higher temperatures, accelerating the growth of the dislocation bubbles. Similarly, the threshold for fission gas release was associated with the grain boundary vacancy diffusivity surpassing the gas atom diffusivity at sufficiently high temperatures, allowing the over-pressurized grain boundary bubble to grow in size and interconnect. Using thermo-mechanical models with the fission gas model, two integral fuel pin assessment cases were simulated. Finally, this work demonstrates the ability of a multiscale approach to accelerate the understanding of advanced fuel forms when experimental data is limited.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Development of a Modeling Approach to Describe Thermal Conductivity of Prototypic SiC-SiC tubes for LWR Fuel Cladding

SiC-SiC composites are a promising material intended to be used as a for fuel cladding for Light Water Reactors (LWRs). This material has a high steam oxidation resistance, high strength and low neutron cross section. Thermal conductivity is one of the most important physical properties for assessing the performance of SiC based fuel cladding. However, there is a significant lack of data for tube materials because measurement is challenging owing to the specimen geometry. This report summarizes the modeling methodology, experimental methodologies and software that will be used to study the thermal conductivity of different SiC-SiC composite tubes. The proposed experiments described here, are directed to create a baseline of thermal conductivity values to validate experimental simulations. In order to obtain the thermal conductivity of these materials the Laser Flash Analysis (LFA) will be implemented to obtain the thermal diffusivity of flat and sections of round shape specimens. Thermal diffusivity experiments will be complemented by Finite Element Method (FEM) simulations and a branch of this methodology known as Image-Based Finite Element Method (IBFEM). The FEM simulations will help to identify the possible limitations of experimental measurements in round shape specimens and verify the results of experiments in flat shape samples. The results of the IBFEM will help to quantify the possible effects of porosity in SiC-SiC composites. The findings of the aforementioned activities will be also applied to SiC-SiC neutron irradiated tube samples in order to capture the damage produced by this ageing mechanism.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS2013

Water Contents of the Mantle Beneath the Rio Grande Rift: FTIR Analysis of Kilbourne Hole Peridotite Xenoliths

Although nominally anhydrous mantle minerals contain only trace amounts of water, they are the main reservoir of water in the mantle. Added up at the scale of the Earth's mantle, these trace amounts of water represent oceans worth in mass]. Mantle xenoliths from Kilbourne Hole in southern New Mexico are ideal to study mantle water distribution in a rift tectonic setting as they come from a recently‐erupted maar in the middle of the Rio Grande Rift. Eleven lherzolites, one harzburgite, and one dunite are being analyzed for water contents by FTIR. The xenoliths will also be analyzed for major and trace element composition, Fe3+/Summation (Fe) ratios, and characterized petrologically. Olivines exhibit variable water contents with less water at the rims compared to the cores. This is probably due to H loss during decompression and xenolith transport by the host magma. Mantle water contents appear to have been primarily preserved in the core of the olivines, based on diffusion modeling of the typically plateau-shaped water content profiles across these grains. Water concentrations are in equilibrium between clino- and orthopyroxene, but olivine concentrations are typically not in equilibrium with those of either pyroxene. Lherzolites analyzed so far have water contents of 2‐12 ppm H2O in olivines, 125‐165 ppm H2O in orthopyroxenes, and 328‐447 ppm H2O in clinopyroxenes. These water contents are similar to, but with a narrower range, than those for the respective minerals in other continental peridotite xenoliths. The lherzolites have bulk-rock (BR) Al2O3 contents that range between 3.17 and 3.78 wt%, indicating similar degrees of partial melting, which could explain the narrow range of their pyroxene water contents. Primitive mantle normalized rare earth element (REE) profiles of the bulk lherzolites vary from light REE depleted to flat, with no significant differences between, nor relation to, their mineral water contents. Consequently, the metasomatic agents that enriched LREEs in these lherzolites were most likely water-poor. The harzburgite and the dunite have lower weight percent Al2O3 compared to the lherzolites (2.11% and 0.34% respectively) indicating higher degrees of melting. Their olivine water contents, however, are similar to those of the lherzolites. Moreover, no correlations are observed between pyroxene water contents and indices of melting or metasomatism between the lherzolite group, the harzburgite, and the dunite, although the latter has the lowest pyroxene water contents. More samples will be analyzed to determine if the water contents are controlled by melting, metasomatism, or a combination of the two in the Kilbourne Hole mantle.

Schaffer, Lillian A.↗
DOE OSTI2021

Photophysics of nanographenes: from polycyclic aromatic hydrocarbons to graphene nanoribbons

Graphene quantum dots (GQDs) and nanoribbons (GNRs) are classes of nanographene molecules that exhibit highly tunable photophysical properties. There have been great strides in recent years to advance our understanding of nanographene photophysics and develop their use in light-harvesting systems, such as artificial photosynthesis. Here, we review the latest studies of GQDs and GNRs which have shed new light onto their photophysical underpinnings through computational and advanced spectroscopic techniques. We discuss how the size, symmetry, and shape of nanographenes influence their molecular orbital structures and, consequentially, their spectroscopic signatures. The scope of this review is to comprehensively lay out the general photophysics of nanographenes starting with benzene and building up to larger polycyclic aromatic hydrocarbons, GQDs, and GNRs. We also explore a collection of publications from recent years that build upon the current understanding of nanographene photophysics and their potential application in light-driven processes from display, lasing, and sensing technology to photocatalytic water splitting.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2018

Solar Energetic Particle Events Observed by the PAMELA Mission

Despite the significant progress achieved in recent years, the physical mechanisms underlying the origin of solar energetic particles (SEPs) are still a matter of debate. The complex nature of both particle acceleration and transport poses challenges to developing a universal picture of SEP events that encompasses both the low-energy (from tens of keV to a few hundreds of MeV)observations made by space-based instruments and the GeV particles detected by the worldwide network of neutron monitors in ground-level enhancements (GLEs). The high-precision data collected by the Payload for Antimatter Matter Exploration and Light-nuclei Astrophysics (PAMELA) satellite experiment offer a unique opportunity to study the SEP fluxes between ∼80 MeV and a few GeV, significantly improving the characterization of the most energetic events. In particular, PAMELA can measure for the first time with good accuracy the spectral features at moderate and high energies, providing important constraints for current SEP models. In addition, the PAMELA observations allow the relationship between low and high-energy particles to be investigated, enabling a clearer view of the SEP origin. No qualitative distinction between the spectral shapes of GLE, sub-GLE and non-GLE events is observed, suggesting that GLEs are not a separate class, but are the subset of a continuous distribution of SEP events that are more intense at high energies. While the spectral forms found are to be consistent with diffusive shock acceleration theory, which predicts spectral rollovers at high energies that are attributed to particles escaping the shock region during acceleration, further work is required to explore the relative influences of acceleration and transport processes on SEP spectra.

Bruno, A.↗
DOE OSTI2023

A Novel Experimental Approach to Understand the Transport of Nanodrugs

Nanoparticle-based drugs offer attractive advantages like targeted delivery to the diseased site and size and shape-controlled properties. Therefore, understanding the particulate flow of the nanodrugs is important for effective delivery, accurate prediction of required dosage, and developing efficient drug delivery platforms for nanodrugs. In this study, the transport of nanodrugs including flow velocity and deposition is investigated using three model metal oxide nanodrugs of different sizes including iron oxide, zinc oxide, and combined Cu-Zn-Fe oxide synthesized via a modified polyol approach. The hydrodynamic size, size, morphology, chemical composition, crystal phase, and surface functional groups of the water-soluble nanodrugs were characterized via dynamic light scattering, transmission electron microscopy, scanning electron microscopy-energy dispersive X-ray, X-ray diffraction, and fourier transform infrared spectroscopy, respectively. Two different biomimetic flow channels with customized surfaces are developed via 3D printing to experimentally monitor the velocity and deposition of the different nanodrugs. A diffusion dominated mechanism of flow is seen in size ranges 92 nm to 110 nm of the nanodrugs, from the experimental velocity and mass loss profiles. The flow velocity analysis also shows that the transport of nanodrugs is controlled by sedimentation processes in the larger size ranges of 110–302 nm. However, the combined overview from experimental mass loss and velocity trends indicates presence of both diffusive and sedimentation forces in the 110–302 nm size ranges. It is also discovered that the nanodrugs with higher positive surface charges are transported faster through the two test channels, which also leads to lower deposition of these nanodrugs on the walls of the flow channels. The results from this study will be valuable in realizing reliable and cost-effective in vitro experimental approaches that can support in vivo methods to predict the flow of new nanodrugs.

36 MATERIALS SCIENCE↗
NASA NTRS1980

A physical model of Titan's clouds

A physical model of the formation and growth of aerosols in the atmosphere of Titan has been constructed in light of the observed correlation between variations in Titan's albedo and the sunspot cycle. The model was developed to fit spectral observations of deep methane bands, pressures, temperature distributions, and cloud structure, and is based on a one-dimensional physical-chemical model developed to simulate the earth's stratospheric aerosol layer. Sensitivity tests reveal the model parameters to be relatively insensitive to particle shape but sensitive to particle density, with high particle densities requiring larger aerosol mass production rates to produce compatible clouds. Solution of the aerosol continuity equations for particles of sizes 13 A to about 3 microns indicates the importance of a warm upper atmosphere and a high-altitude mass injection layer, and the production of aerosols at very low aerosol optical depths. Limits are obtained for the chemical production of aerosol mass and the eddy diffusion coefficient, and it is found that an increase in mass input causes a decrease in mean particle size.

Toon, O. B.↗
DOE OSTI2021

Atomistic insights into the nucleation and growth of platinum on palladium nanocrystals

Abstract Despite the large number of reports on colloidal nanocrystals, very little is known about the mechanistic details in terms of nucleation and growth at the atomistic level. Taking bimetallic core-shell nanocrystals as an example, here we integrate in situ liquid-cell transmission electron microscopy with first-principles calculations to shed light on the atomistic details involved in the nucleation and growth of Pt on Pd cubic seeds. We elucidate the roles played by key synthesis parameters, including capping agent and precursor concentration, in controlling the nucleation site, diffusion path, and growth pattern of the Pt atoms. When the faces of a cubic seed are capped by Br − , Pt atoms preferentially nucleate from corners and then diffuse to edges and faces for the creation of a uniform shell. The diffusion does not occur until the Pt deposited at the corner has reached a threshold thickness. At a high concentration of the precursor, self-nucleation takes place and the Pt clusters then randomly attach to the surface of a seed for the formation of a non-uniform shell. These atomistic insights offer a general guideline for the rational synthesis of nanocrystals with diverse compositions, structures, shapes, and related properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Efficiency and Forward Voltage of Blue and Green Lateral LEDs with V-shaped Defects and Random Alloy Fluctuation in Quantum Wells

For nitride-based blue and green light-emitting diodes (LEDs), the forward voltage V for is larger than expected, especially for green LEDs. This is mainly due to the large barriers to vertical carrier transport caused by the total polarization discontinuity at multiple quantum well and quantum barrier interfaces. The natural random alloy fluctuation in quantum wells has proven to be an important factor reducing V for . However, this does not suffice in the case of green LEDs because of their larger polarization-induced barrier. V-shaped defects (V-defects) have been proposed as another key factor in reducing V for to allow lateral injection into multiple quantum wells, thus bypassing the multiple energy barriers incurred by vertical transport. In this paper, to model carrier transport in the whole LED, we consider both random-alloy and V-defect effects. A fully two-dimensional drift-diffusion charge-control solver is used to model both effects. The results indicate that the turn-on voltages for blue and green LEDs are both affected by random alloy fluctuations and the V-defect density. For green LEDs, V for decreases more due to V-defects, where the smaller polarization barrier at the V-defect sidewall is the major path for lateral carrier injection. Then, we discuss how the V-defect density and size affects the results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Dynamical Signatures of Thermotoga maritima Maltose-Binding Proteins Affected by Ligand Binding

Functional segregation among protein isoforms depends on the interplay of their overall structures and the molecular dynamics of these structures. Thermotoga maritima maltose-binding protein (tmMBP) isoforms show size-dependent differential binding of maltose and malto-oligomers while maintaining remarkable fold conservation. This differential behavior needs detailed characterization in native-like aqueous conditions to understand the effects of protein dynamics on ligand binding and recognition. Small-angle neutron scattering (SANS), neutron spin echo (NSE) spectroscopy, and dynamic light scattering (DLS) were used in conjunction with previously published computational molecular dynamics (MD) simulations to understand the dynamic behavior of tmMBPs experimentally. SANS provided information on the overall structure of the molecules, while NSE was used to determine the dynamics in the nanosecond time scale. Both tmMBP2 and tmMBP3 have a bidomain architecture linked with a flexible hinge, with the binding pocket sitting in the cleft between the two domains. tmMBP2 and tmMBP3 showed different solution dynamics, with the translational and rotational components dominating the dynamics of both systems, resulting in a clear differentiation of their diffusion pattern. A faster dynamics component was also observed and was attributed to segmental dynamics. Differences observed between the ligand-free (apo) and ligand-bound (holo) states of the two proteins are attributed to conformational entropy. Our results highlight the intricacies of how structure and dynamics can together shape binding to a repertoire of substrates in structurally similar proteins.

Diffusion↗
NASA NTRS1994

Evolution of macromolecular dust: Far-ultraviolet spectral dust extinction and gas absorption of stellar light as measured with the Hopkins Ultraviolet Telescope

From far-ultraviolet (FUV) spectra of B stars taken with the Hopkins Ultraviolet Telescope (HUT) and Voyager space observations, we determine the far-ultraviolet extinction by Galactic dust and hydrogen absorption in the local spiral-arm clouds towards HD 25443 (B0.5 III), HD 37903 (B1.5 V), and HD 200775 (B3 Ve). We find that the (n (H)) = 1.3 cu cm and number fraction (f = 0.31) of H atoms in molecular hydrogen relative to the total hydrogen indicates a mostly diffuse medium toward HD 25443. We also determine f = 0.56 for the gas in the photodissociation region (PDR) in front of HD 37903 and f approximately equals 0.36 for the HD 200775 PDR. The inferred ratios of N(H2)/I(CO) = 2.4 to 2.8 x 10(exp 20)/K(km/s)/sq cm for cool gas in dark clouds agree with previous canonical estimates of N(H2)/I(CO) = 2 to 3 x 10(exp 20)/K(km/s)/sq cm and support the use of the ratio for determining masses of molecular clouds. We find that the shape and strength of the HD 25443 FUV extinction is the same as a diffuse-medium mean extinction (R(sub nu) = 2.95) extrapolated from mid-UV wavelengths (normal). The HD 37903 FUV extinction through a bright H2 photodissociation region is higher than a mean FUV extinction(R(sub nu) = 4.11), as is the HD 200775 extinction. Another star from the literature rho Oph, probes the dense medium and exhibits an FUV extinction of normal mean strength (R(sub nu) = 4.55) but steeper shape. The normal FUV -extinction of HD 25443 implies that the small FUV-extinction dust in the diffuse medium forms in p art from larger grains as the grains shatter under shocks. The normal strength of the rho Oph FUV-extinction indicates that the minute dust condenses onto or coagulates into larger grains in the dense medium. The high extinction deviation of the HD 37903 PDR (and HD 200775 PDR) shows that FUV radiation from hot stars with T(sub eff) approximately equals 20,000 to 23,000 K in PDRs can evaporate some of the FUV-extinction dust from grain surfaces. In contrast, previously measured extinctions in Galactic H(+) (H II) regions shows that FUV radiation at T(sub eff) greater than 25,000 K can destroy some of the dust in H(+) regions. Thus, some of the FUV-extinction dust is highly volatile. We find that the dust carrier of the variable FUV-extinction is correlated (r = 0.99) with the mid-IR (12 micrometers) radiation from hydrocarbon dust. The volatile FUV-extinction component could thus be due to minute hydrocarbon dust particles or macromolecules, probably PAHs, which are known to condense onto larger grains in the dense medium. Larger grains compsed of PAHs clustered into a solid could thus produce the steep FUV extinction of the rho Oph dense medium. After exposure to FUV photons wihtin approximately 1 pc of HD 37903, PAHs with about 30 carbon atoms would evaporate off the larger grains, increasing gaseous PAH abundance by approximately 14%. Also, after receiving shocks in the diffuse medium toward HD 25443, the larger hydrocarbon grains would shatter into PAH molecules. In summary, as the Galactic medium cycles betwee n the diffuse and dense medium, hydrocarbon dust cycles into and out of larger grains under the influence of shocks, radiation, and condensation.

Buss, Richard H., Jr.↗
NASA NTRS2014

An Experimental and Computational Study on Soot Formation in a Coflow Jet Flame Under Microgravity and Normal Gravity

Upon the completion of the Structure and Liftoff in Combustion Experiment (SLICE) in March 2012, a comprehensive and unique set of microgravity coflow diffusion flame data was obtained. This data covers a range of conditions from weak flames near extinction to strong, highly sooting flames, and enabled the study of gravitational effects on phenomena such as liftoff, blowout and soot formation. The microgravity experiment was carried out in the Microgravity Science Glovebox (MSG) on board the International Space Station (ISS), while the normal gravity experiment was performed at Yale utilizing a copy of the flight hardware. Computational simulations of microgravity and normal gravity flames were also carried out to facilitate understanding of the experimental observations. This paper focuses on the different sooting behaviors of CH4 coflow jet flames in microgravity and normal gravity. The unique set of data serves as an excellent test case for developing more accurate computational models.Experimentally, the flame shape and size, lift-off height, and soot temperature were determined from line-of-sight flame emission images taken with a color digital camera. Soot volume fraction was determined by performing an absolute light calibration using the incandescence from a flame-heated thermocouple. Computationally, the MC-Smooth vorticity-velocity formulation was employed to describe the chemically reacting flow, and the soot evolution was modeled by the sectional aerosol equations. The governing equations and boundary conditions were discretized on an axisymmetric computational domain by finite differences, and the resulting system of fully coupled, highly nonlinear equations was solved by a damped, modified Newtons method. The microgravity sooting flames were found to have lower soot temperatures and higher volume fraction than their normal gravity counterparts. The soot distribution tends to shift from the centerline of the flame to the wings from normal gravity to microgravity.

microgravity↗
DOE OSTI2025

Optical properties of vacancies in aluminum oxide (𝛼−Al 2 ⁢O 3 ) from first principles

We employ first-principles calculations based on hybrid density functional theory to investigate the structural and optical properties of the oxygen vacancy (𝑉 O ) and aluminum vacancy (𝑉 Al ) in 𝛼−Al 2 ⁢O 3 , the most stable (corundum) phase of alumina. Our calculations facilitate the identification of experimental excitation and luminescence spectra with specific electronic transitions at the vacancy sites. The absorption line shape for excitation of an electron at 𝑉$^0_O$ to the conduction-band minimum (CBM) is in excellent agreement with the 6.1 eV band detected by optical absorption spectroscopy, and we find that the 5.9 eV absorption band is generated by an internal electron transition at 𝑉$^0_O$. We confirm that the slowly decaying 3.0 eV emission band of the 𝐹 center is due to a triplet-singlet transition at 𝑉$^0_O$. Our calculations also reveal that the 4.8 eV/5.4 eV absorption and 3.8 eV emission bands assigned to the 𝐹 + center are generated by internal transitions at 𝑉$^{+1}_O$. The line shape for the excitation of an electron from 𝑉$^{+1}_O$ to the CBM agrees well with an absorption band at 6.4 eV, while the recombination of an electron with 𝑉$^{+2}_O$ also produces luminescence around 3.8 eV, but with a considerably broader line shape. For Al vacancies, we confirm that the most prevalent configuration in 𝛼−Al 2 ⁢O 3 is a split-vacancy configuration 𝑉 Al,s , and we calculate migration barriers for different directions in the corundum crystal. We predict absorption and emission spectra for the excitation and recombination of an electron localized at 𝑉$^{−3}_{Al}$ and 𝑉$^{−3}_{Al,s}$ sites with the CBM. The line shapes of the two 𝑉 Al configurations overlap and are considerably broader than the spectra corresponding to 𝑉 O .

36 MATERIALS SCIENCE↗