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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

No detectable redox exchange between sulfur and iron during rapid cooling of basalts

The valence states of iron and sulfur in mantle-derived melts influence and respond to the composition of the mantle as well as the subsequent evolution of those melts in Earth's crust. Characterizing the valence states of iron and sulfur in silicate melts that have quenched to form glasses is therefore critical to understanding the composition of the mantle and the magmatic processes that take place before and during volcanic eruptions. Glasses quenched from silicate melts offer the opportunity to precisely measure sulfur and iron valence states, but whether the transition from melt to glass affects the valence state of sulfur and iron is uncertain. Here, we use the glassy margins of two pillow basalts, one from a mid-ocean ridge and one from a back-arc basin, as a natural experiment to test the effect of quench rate on sulfur and iron valence states. We report micro-X-ray Absorption Near Edge Structure (XANES) measurements of S 6+ /ΣS (S 6+ /[S 6+ +S 2- ]) and Fe 3+ /ΣFe (Fe 3+ /[Fe 2+ +Fe 3+ ]) along transects from the rapidly quenched rims of the pillows down into the slowly cooled crystal-rich interiors. The range of average quench rates estimated for our selected analysis areas range from 1.2 x 10 5 °C/sec at the pillow margin to 1.1 °C/sec in the interior and span quench rates experienced by natural and experimental glasses. On average, S6+/ΣS = 0.09 ± 0.01 and Fe 3+ /ΣFe = 0.147 ± 0.002 in the mid-ocean ridge sample and S 6+ /ΣS = 0.21 ± 0.01and Fe 3+ /ΣFe = 0.153 ± 0.004 in the back-arc sample, where the quoted uncertainty is the 1σ standard deviation of n= 9-16 analyses. We find that the S 6+ /ΣS and Fe 3+ /ΣFe values along transects in each sample show no systematic changes with depth, and by proxy, no systematic changes with quench rate. In each pillow, all measured S 6+ /ΣS and Fe 3+ /ΣFe ratios are within the absolute uncertainty of each technique. We propose that these observations are consistent with either sluggish reaction kinetics between sulfur and iron, or an insignificant temperature effect on sulfur-iron redox exchange equilibria. These observations demonstrate that sulfur and iron valence states in glasses with varying quench rates can be directly compared, and that changes in sulfur and iron valence during quench are below the limits of detection with XANES.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

Modelling of Collision Induced Absorption Spectra Of H2-H2 Pairs for the Planetary Atmospheres Structure: The Second Overtone Band

The main objective of the proposal was to model the collision induced, second overtone band of gaseous hydrogen at low temperatures. The aim of this work is to assist planetary scientists in their investigation of planetary atmospheres, mainly those of Uranus and Neptune. The recently completed extended database of collision induced dipole moments of hydrogen pairs allowed us, for the first time, to obtain dipole moment matrix elements responsible for the roto-vibrational collision induced absorption spectra of H2-H2 in the second overtone band. Despite our numerous attempts to publish those data, the enormous volume of the database did not allow us to do this. Instead, we deposited the data on a www site. The final part of this work has been partially supported by NASA, Division for Planetary Atmospheres. In order to use our new data for modelling purpose, we first needed to test how well we can reproduce the existing experimental data from theory, when using our new input data. Two papers resulted from this work. The obtained agreement between theoretical results and the measurements appeared to be within 10-30%. The obviously poorer agreement than observed for the first H2 overtone, the fundamental, and the rototranslational bands can be attributed to the fact that dipole moments responsible for the second overtone are much weaker, therefore susceptible to larger numerical uncertainties. At the same time, the intensity of the second overtone band is much weaker and therefore it is much harder to be measured accurately in the laboratory. We need to point out that until now, no dependable model of the 2nd overtone band was available for modelling of the planetary atmospheres. The only one, often referred to in previous works on Uranian and Neptune's atmospheres, uses only one lineshape, with one (or two) parameter(s) deduced at the effective temperature of Uranus (by fitting the planetary observation). After that, the parameter(s) was(were) made temperature dependent according to some very simple relation. Summarizing, no reliable temperature-dependent model has been available yet. Our approach was a bit different from similar attempts done earlier, on account of the poorer agreement of theory with experiment. We needed to resort to some semi-empirical procedure. While we were in a favourable position to be able to rely on the physical input data, these, apparently, did not supply the most dependable predictions (simply because the results did not agree well enough with experimental data). On the other hand, the relative deviations between the theory and experiment were comparable at 77 and at 298 K. That fact indicated that theory is capable of predicting the temperature dependence of the absorption spectra well. We have thus chosen the "middle way". We have fitted the existing measurements with many 3- parameter lineshapes, in order to achieve the closest fit.

Borysow, Aleksandra↗
NASA NTRS1995

Ionization Nebulae Surrounding CAL 83 and Other Supersoft X-ray Sources

We present the results of an optical search for ionized gaseous nebulae surrounding luminous, "supersoft" X-ray sources in the Large and Small Magellanic Clouds. This relatively new and mysterious X-ray class has characteristic luminosities approximately 10(exp 37) - 10(exp 38) ergs/s with effective temperatures in the range of 2 - 6 x 10(exp 5) K. The presence of a large flux of UV and soft X-ray photons from these objects has led to predictions of bright optical emission lines from the local interstellar medium. One such object, CAL 83 in the LMC, was known to have an associated nebula, and we quantify here the asymmetry and luminosity of this remarkable nebula. Deep images were made using narrowband filters to isolate the emission lines of H.alpha and [O III] (lamda5007). In these emission lines, the nebula is detected out to distances as far as 25 pc from the central object, and the integrated luminosity in each line is of order approximately 100 solar luminosity. Model calculations of such nebulae for chemical abundances characteristic of the LMC indicate that approximately 1% of the X-ray luminosity of the central source is reprocessed into the nebular H.alpha and [O III] lamda5007 emission lines, from which we conclude that the time-averaged X-ray luminosity of the central source, CAL 83, is greater than 3 x 10(exp 37) ergs/s. The bright inner nebula contains approximately 150 solar mass within 7.5 pc of CAL 83, which clearly indicates that the nebular material has its origin in the interstellar medium. In sharp contrast, there were null detections for nebulae associated with nine other luminous, supersoft X-ray sources in the LMC and SMC, with upper limits for the [O III] luminosity that are a factor of approximately 10 below that for CAL 83. For eight of these latter sources, we conclude that either their time-averaged luminosity is substantially below that of CAL 83, or that the local interstellar medium is much less dense. The latter effect may be enhanced by expansion of the ionized nebula during the last several million years.

Remillard, R. A.↗
NASA NTRS1995

Ionization nebulae surrounding CAL 83 and other supersoft X-ray sources

We present the results of an optical search for ionized gaseous nebulae surrounding luminous, 'supersoft' X-ray sources in the Large and Small Magellanic Clouds. This relatively new and mysterious X-ray class has characteristic luminosities approximately 10(exp 37)-10(exp 38) ergs/s with effective temperatures in the range of 2-6 x 10(exp 5) K. The presence of a large flux of UV and soft X-ray photons from these objects has led to predictions of bright optical emission lines from the local interstellar medium. One such object, CAL 83 in the LMC, was known to have an associated nebula, and we quantify here the asymmetry and luminosity of this remarkable nebula. Deep images were made using narowband filters to isolate the emission lines of H alpha and (O III) (lambda 5007). In these emission lines, the nebula is detected out to distances as far as 25 pc from the central object, and the integrated luminositu in each line is of order approximately 100 solar luminosity. Model calculations of such nebulae for chemical abundances characteristic of the LMC indicate that approximately 1% of the X-ray luminosity of the central source is reprocessed into the nebular H-alpha and (O III) lambda 5007 emission lines, from which we conclude that the time-averaged X-ray luminosity of the central source, CAL 83, is greater than 3 x 10(exp 37) ergs/s. The bright inner nebula contains approximately 150 solar mass within 7.5 pc of CAL 83, which clearly indicates that the nebular material has its origin in the interstelar medium. In sharp contrast, there were null detections for nebulae associated with nine other luminous, supersoft X-ray sources in the LMC and SMC, with upper limits for the (O III) luminosity that are a factor of approximately 10 below that for CAL 83. For eight of these latter sources, we conclude that either their time-averaged luminosity is substantially below that of CAL 83, or that the local interstellar medium is much less dense. The latter effect may be enhanced by expansion of the ionized nebula during the last several million years.

Remillard, R. A.↗
NASA NTRS2004

Mars Radiator Characterization Experimental Program

Radiators are an enabling technology for the human exploration and development of the moon and Mars. As standard components of the heat rejection subsystem of space vehicles, radiators are used to reject waste heat to space and/or a planetary environment. They are typically large components of the thermal control system for a space vehicle or human habitation facility, and in some cases safety factors are used to oversize them when the operating environment cannot be fully characterized. Over-sizing can impose significant weight and size penalties that might be prohibitive for future missions. Radiator performance depends on the size of the radiator surface, its emittance and absorptance, the radiator temperature, the effective sky temperature surrounding the radiator, solar radiation and atmospheric irradiation levels, convection to or from the atmosphere (on Mars), and other conditions that could affect the nature of the radiator surface, such as dust accumulation. Most particularly, dust is expected to be a major contributor to the local environmental conditions on either the lunar or Martian surface. This conclusion regarding Mars is supported by measurements of dust accumulation on the Mars Sojourner Rover solar array during the Pathfinder mission. This Final Report describes a study of the effect of Martian dust accumulation on radiator performance. It is comprised of quantitative measurements of effective emittance for a range of dust accumulation levels on surfaces of known emittance under clean conditions. The test radiator coatings were Z-93P, NS-43G, and Silver Teflon (10 mil) film. The Martian dust simulant was Carbondale Red Clay. Results were obtained under vacuum conditions sufficient to reduce convection effects virtually to zero. The experiments required the development of a calorimetric apparatus that allows simultaneous measurements of the effective emittance for all the coatings at each set of experimental conditions. A method of adding dust to multiple radiator coupons was developed and shown to be capable of depositing dust on the surfaces with acceptable uniformity. In these experiments, the dust layer accumulates under earth gravity and in the presence of an earth atmosphere. An invention disclosure for the dust deposition apparatus is being filed through NASA and University of Houston.

Witte, Larry C.↗
NASA NTRS2005

Effects of Cryogenic Temperatures on LEDs and Optical Fiber

Light Emitting Diodes (LEDs) may provide a simple, low powered light source for future space missions. However, the effects of cryogenic temperatures on LEDs and optical fibers are largely unknown. Tests were performed on a selection of commercially-available LEDs, with wavelengths varying from 468 nm to 950 nm, as well as "white" LEDs. Dry ice and liquid nitrogen (LN2) were used to bring the LEDs to the desired temperatures. The optical fibers were tested using a specially-machined brass cylinder that would allow the fibers to be cooled slowly and evenly in an LN2 dewer. An optical fiber coupled to a spectrometer was used to acquired spectra of a calibration light source (wavelength range 253-922 nm) at various temperatures. Examination of the LED spectra has shown several different effects, depending on the LED in question. Those with wavelengths above 590 nm tend to show a "blue shift" in their peak wavelength and an increase in intensity. Other LEDs developed secondary or tertiary peaks, or showed no peak shift at all, although all LEDs did show an increase in observed intensity. The optical fiber showed a slight non-uniform decrease in transmission as the temperature cooled to -195 C.

Pantel, Erica R.↗
NASA NTRS1977

Effects of atmosphere, temperature and emittance on reflected and emitted energy

Atmospheric effects were taken into account in a study of the variation of energy reflected and energy emitted from a natural target under several conditions of temperature and emittance. For the study, atmospheric transmittance was represented through use of an empirical midlatitude summer model. Results showed that the ratio of energy emitted to energy reflected from a target is much less than unity at 3.5 microns, equal to unity at 4 microns, and much greater than unity at 4.6 microns (for high temperatures and emittances). These theoretical findings agreed closely with spectroradiometric data on soils.

Kumar, R.↗
NASA NTRS1984

The effect of microstructure, temperature, and hold-time on low-cycle fatigue of As HIP P/M Rene 95

The effects of microstructure, temperature, plastic strain range, and hold time on the low-cycle fatigue (LCF) life were studied for Rene 95, an important Ni base superalloy used in jet engine disks. It was shown that the life could be varied by approximately an order of magnitude at elevated temperatures by simple heat treatments. The life was largest for the microstructure that promoted the most homogeneous deformation mode. The results are explained using the concept of a synergistic interaction between the deformation mode and boundary oxidation.

Bashir, S.↗
DOE OSTI2024

RESOLVING THE ELECTROCHEMICAL EQUATIONS OF A SOLID OXIDE FUEL CELL FOR USE IN TRANSIENT SIMULATION AND INTEGRATION INTO CYBER-PHYSICAL SYSTEMS

A major challenge with complex cyber-physical systems stems from long model computational time that creates a mismatch between the model system and the physical system. The numerical modeling of solid oxide fuel cells (SOFCs) presents particular challenges due to the highly coupled nature of the underlying equations and the multiphysics needed to fully resolve their behavior during a transient event. To this end current approaches revolve around splitting the computational efforts into resolving temperature effects and resolving electrochemical effects. Current methods employed for the transient simulation of an SOFC for implementation in the Hybrid Performance (HyPer) facility cyberphysical plant at the National Energy Technology Laboratory reveal a distinct need for accelerated results with a high degree of stability. To this aim, an investigation into the computational time for the code reveals that the underlying electrochemical algorithm takes an order of magnitude more time than its thermal counterpart and has a tendency to vary in terms of iteration time and as such a rework of the underlying system is proposed. The primary method for accelerated electrochemical algorithm solutions is to employ higher order root finding recipes for the resolution of the highly coupled electrochemical equations. This is done with the intention to reduce the overall number of subiterations necessary for resolving voltage, current density, and species concentration, properties of the fuel cell that are all directly coupled and require nested iterative approaches. The overall objective of this approach is an order of magnitude reduction in calculation time without sacrificing stability and increasing accuracy. Specific approaches involve using both bounded and unbounded techniques, such as the False Position method and the Secant method (or if applicable Newton-Raphson) respectively, the drawbacks being slower convergence for False Position and instability for the Secant or Newton-Raphson methods. Current preliminary results on simplified versions of the parent functions involved for electrochemical calculations indicate a reduction in computational steps by a factor of two for the secant method and a factor of three for Newton-Raphson. When implemented into new modified electrochemical algorithms, the results indicate a possible order of magnitude reduction in calculation time.

Arias, Jesus↗
DOE OSTI2020

Understanding initial zeolite oligomerization steps with first principles calculations

Zeolites are porous aluminosilicate materials that find various applications in the chemical industry in separations, catalysis, ion exchange, and so forth. However, despite their widespread use, the reaction mechanisms occurring during zeolite growth are still unclear. In the study, we use density functional theory calculations to gain insights into the thermodynamics of oligomerization, which constitute the initial steps of zeolite growth. By taking into consideration solvent and temperature effects, our results demonstrate that the growth of aluminosilicate systems is significantly more exothermic than their pure silicate counterparts. Under pH neutral conditions, water prefers to dissociate on the early-growth-stage aluminosilicate complexes rather than desorb, thus generating potential Brønsted acid sites on the oligomers. Additionally, (alumino)silicate growth pathways are evaluated in the presence of Na + cation, as well as the Ca 2+ cation for the pure silicate pathway. The presence of cations increases the exothermicity of growth, with Ca 2+ exhibiting the most energetically favorable growth environment for the silicate systems. Importantly, we demonstrate through reaction extent analysis that the presence of cations modulates the speciation of the formed oligomers, with Na + favoring linear species in addition to the generally preferred cyclic ones. Overall, this work provides a fundamental understanding of the thermodynamics of complex reaction paths that occur during early stages of zeolite growth and suggests that the initial growth steps can have significant impact on the final zeolite structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Dynamics of dark matter misalignment through the Higgs portal

A light singlet scalar field feebly coupled through the super-renormalizable Higgs portal provides a minimal and well-motivated realization of ultra-light bosonic dark matter. We study the cosmological production of dark matter in this model by elucidating the dynamics of two sources of scalar field misalignment generated during the radiation era. For large scalar masses (above $\mathcal{O}$ (10 −3 eV)), dark matter is produced through thermal misalignment, by which the scalar field is driven towards large field values as a result of the finite-temperature effective potential. The dominance of thermal misalignment in this mass range leads to a sharp relic abundance prediction which is, to a significant extent, insensitive to the initial conditions of the scalar field. On the other hand, for low mass scalars (below $\mathcal{O}$ (10 −5 eV)), dark matter is produced via VEV misalignment, which is caused by the induced scalar field vacuum expectation value triggered by the electroweak phase transition. We show that the relic abundance in this low mass range is sensitive to the scalar field initial conditions. In the intermediate mass range, the relic abundance is a consequence of a competition between thermal misalignment and VEV misalignment, which can potentially lead to novel forced resonance effects which cause a recurring enhancement and suppression in the late time oscillation amplitude as a function of the scalar mass. We compare our relic abundance predictions with constraints and projections from equivalence principle and inverse square law tests, stellar cooling, resonant molecular absorption, and observations of extra-galactic background light and diffuse X-ray backgrounds. New experimental ideas are needed to probe most of the cosmologically motivated regions of parameter space.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Ab Initio Study of Stability, Local Order, and Phase Diagram For a Series of bcc-based Transition Metal Alloys

In this work, a parameter-free electronic structure approach is applied to the study of stability and chemical order in the 15 substitutional body-centered cubic (bcc)-based alloys made of the six transition metals of groups 5 (V, Nb, Ta) and 6 (Cr, Mo, W) of the periodic table. The method is based on a Green’s function description of the electronic structure of the random alloys. Configurational order is treated within the generalized perturbation method, and temperature effects are examined with a generalized mean-field approach. In contrast to the results summarized in the assessed phase diagrams, stability and ordering trends are predicted in a broad range of alloy composition for at least seven alloys, and explanation is found in their electronic structure properties. Short-range order results, thermodynamics analysis, and bcc-based phase diagrams are also presented.

36 MATERIALS SCIENCE↗
DOE OSTI2023

How thermal fluctuations influence the function of the FeMo cofactor in nitrogenase enzymes

The catalytic mechanism of N 2 fixation by nitrogenase remains unresolved in how the strong N≡N bond is activated and why the reductive elimination of H 2 is required. Here, we use density functional theory and physiologically relevant thermal simulations to elucidate the mechanism of the complete nitrogenase catalytic cycle. Over the accumulation of four reducing equivalents, we find that protons and electrons transfer to the FeMo cofactor to weaken and break its bridge Fe–S bond, leading to temporary H 2 S formation that exposes the Fe sites to weakly bind N 2 . Remarkably, we find that subsequent H 2 formation is responsible for chemical activation to an N=N double bond accompanied by a low barrier for H 2 release. We emphasize that finite temperature effects smooth out mechanistic differences between DFT functionals observed at 0 K, thus leading to a consistent understanding as to why H formation is an obligatory step in N 2 adsorption and activation.

DFT↗
DOE OSTI2020

Growth of Jupiter: Formation in disks of gas and solids and evolution to the present epoch

The formation of Jupiter is modeled via core-nucleated accretion, and the planet's evolution is simulated up to the present epoch. Throughout the phases when the planet acquires most of its heavy-element content, the calculation of solids' accretion accounts for interactions with an evolving disk of planetesimals. The phase of growth from an embryo of a few hundred kilometers in radius until the time when the accretion of gas overtakes solids' accretion was presented by D'Angelo et al., and the same numerical methods are applied here. Those calculations followed the formation for about 4 × 10 5 years, until the epoch when the heavy-element and hydrogen/helium masses were $M_Z ≈ 7.3$ and $M_{XY} ≈ 0.15$ Earth's masses ($M_⊕$), respectively, and $\dot {M} _{XY} ≈ $$\dot {M}_Z$. In this work, the calculation is continued through the phase when $M_{XY}$ grows to equal $M_Z$ , at which age, about 2.4 × 10 6 years, the total mass of the planet is $M_p ≈ 20 M_⊕$. About 9 × 10 5 years later, $M_p$ is approximately $60 M_⊕$ and $M_Z ≈ 16 M_⊕$, three-quarters of which are delivered by planetesimals larger than 10 km in radius. Around this epoch, the contraction of the envelope dictates gas accretion rates a few times 10 –3 $M_⊕$ per year, initiating the regime of disk-limited accretion, whereby the planet can accrete all the gas provided by the disk, and its evolution is therefore tied to disk's evolution. Growth is continued by constructing simplified models of protosolar accretion disks that evolve through viscous diffusion, winds, and accretion on the planet. Jupiter's formation ends after ≈ 3.4–4.2 Myr, depending on the applied disk viscosity parameter, when nebula gas disperses. The young Jupiter is 4.5–5.5 times as voluminous as it is presently and thousands of times as luminous, ~10 –5 $L_⊙$. The heavy-element mass is ≈ 20 $M_⊕$. The evolution proceeds through the cooling and contraction phase, in isolation except for solar irradiation. After 4570 Myr, the age of the solar system, radius and luminosity of the planet are within 10$\%$ of current values, accounting also for uncertainties in the power absorbed from the Sun. During formation, and soon thereafter, the planet exhibits features, e.g., luminosity and effective temperature, that may probe aspects of the latter stages of formation, if observable. These possibly distinctive features, however, seem to disappear within a few tens of Myr.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Unraveling the dislocation–precipitate interactions in high-entropy alloys

The precipitates play a significant role in not only enhancing the strength, but also maintaining the high toughness in alloys. However, the interactions of the nanoscale precipitates with dislocations in the high entropy alloys (HEAs) are difficult to observe directly by in-situ TEM experiments due to the limits of the resolution and time. Here, using atomic simulations we report the synergistic strengthening of the coherent precipitate and atomic-scale lattice distortion in the HEAs at cryogenic/elevated temperatures. The effects of temperature, chemical disorder, precipitate spacing, precipitate size, elemental segregation, and dislocation-cutting number on the critical stress for the dislocation to overcome a row of precipitates are studied. A random stacking fault energy landscape along the slip plane, the lattice distortion at different temperatures, and the interface/surface energy at various crystallographic orientations are obtained. Compared with the traditional metals and alloys, HEAs have the severe atomic-scale lattice distortions to generate the local high tensile/compressive stress fields. This complex stress causes the dislocation line to bend, and thus improves the dislocation slip resistance, resulting in the strong solid-solution strengthening. The stacking fault strengthening induced by the obvious difference of the stacking fault energies between the HEA matrix and precipitate (within the inner of the HEA matrix), and the formation of the antiphase domain boundary contribute to the high strength. The precipitate embedded by the solute atoms produces the strong lattice distortion to enhance the dislocation slip resistance at high temperatures. Hence, the current results provide the mechanistic insight into the phenomenon that the coherent precipitate combined with the severe atomic-scale lattice distortion can enhance the strength at cryogenic/elevated temperatures to further broaden the scope of applications of advanced HEAs.

36 MATERIALS SCIENCE↗