Search NASA⌕ Search

SEARCH · Search NASA

Results for “atomic processes”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

The atomic gas sequence and mass–metallicity relation from dwarfs to massive galaxies

Galaxy scaling relations provide insights into the processes that drive galaxy evolution. The extension of these scaling relations into the dwarf galaxy regime is of particular interest. This is because dwarf galaxies represent a crucial stage in galaxy evolution, and understanding them could also shed light on their role in reionizing the early Universe. There is currently no consensus on the processes that dominate the evolution of dwarfs. In this work, we constrain the atomic gas sequence (stellar mass versus atomic gas fraction) and mass–metallicity relation (stellar mass versus gas-phase metallicity) from dwarf (⁠10 6.5 M ⊙ ⁠) to massive (⁠10 11.5 M ⊙ ) galaxies in the local Universe. The combined optical and 21-cm spectroscopic observations of the Dark Energy Spectroscopic Instrument and Arecibo Legacy Fast ALFA surveys allow us to constrain both scaling relations simultaneously. We find a slope change of the atomic gas sequence at a stellar mass of ~10 9 M ⊙ ⁠. We also find that the shape and scatter of the atomic gas sequence and mass–metallicity relation are strongly linked for both dwarfs and more massive galaxies. Consequently, the low-mass slope change of the atomic gas sequence is imprinted onto the mass–metallicity relation of dwarf galaxies. The mass scale of the measured slope change is consistent with a predicted escape velocity threshold below which low-mass galaxies experience significant supernova-driven gas loss, as well as with a reduction in cold gas accretion onto more massive galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Metal–support interactions in metal oxide-supported atomic, cluster, and nanoparticle catalysis

Supported metal catalysts are essential to a plethora of processes in the chemical industry. The overall performance of these catalysts depends strongly on the interaction of adsorbates at the atomic level, which can be manipulated and controlled by the different constituents of the active material (i.e., support and active metal). The description of catalyst activity and the relationship between active constituent and the support, or metal–support interactions (MSI), in heterogeneous (thermo)catalysts is a complex phenomenon with multivariate (dependent and independent) contributions that are difficult to disentangle, both experimentally and theoretically. So-called “strong metal–support interactions” have been reported for several decades and summarized in excellent review articles. However, in recent years, there has been a proliferation of new findings related to atomically dispersed metal sites, metal oxide defects, and, for example, the generation and evolution of MSI under reaction conditions, which has led to the designation of (sub)classifications of MSI deserving to be critically and systematically evaluated. These include dynamic restructuring under alternating redox and reaction conditions, adsorbate-induced MSI, and evidence of strong interactions in oxide-supported metal oxide catalysts. Here, we review recent literature on MSI in oxide-supported metal particles to provide an up-to-date understanding of the underlying physicochemical principles that dominate the observed effects in supported metal atomic, cluster, and nanoparticle catalysts. Critical evaluation of different subclassifications of MSI is provided, along with discussions on the formation mechanisms, theoretical and characterization advances, and tuning strategies to manipulate catalytic reaction performance. We also provide a perspective on the future of the field, and we discuss the analysis of different MSI effects on catalysis quantitatively.

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

Au and Pt Remain Unoxidized on a CeO 2 -Based Catalyst during the Water–Gas Shift Reaction

The active form of Au and Pt in CeO 2 based catalysts for the WGS reaction is an issue that although it has been widely studied remains unclear. On one hand, ionic species might be responsible of weakening the Ce-O bonds increasing the oxygen mobility and WGS activity. On the other hand, the close contact of Au or Pt atoms with CeO 2 oxygen vacancies at the metal/CeO 2 interface might provide the active sites for an efficient reaction. In this work, by using in-situ X-ray absorption spectroscopy, we demonstrate that both Au and Pt remain unoxidized during the reaction. Here, remarkable differences involving the dynamics established by both species under WGS atmospheres were recognized. For the pre-reduced Pt catalyst, an increase of the conversion coincided with a re-structuration of the Pt atoms into cuboctahedrical metallic particles without significant variations on the overall particle size. Contrary to the relatively static behavior of Pt 0 , Au 0 nanoparticles exhibited a sequence of particle splitting and agglomeration whilst maintaining a zero oxidation state, even though not being located in a metallic environment during the process. High WGS activity was obtained when Au atoms were surrounded by oxygen. The fact that Au preserves its unoxidized state indicates that the chemical interaction between Au and oxygen must be necessarily electrostatic being such electrostatic interaction fundamental for a top performance in the WGS process.

36 MATERIALS SCIENCE↗
NASA NTRS2019

CHIANTI-An Atomic Database for Emission Lines. XV. Version 9, Improvements for the X-Ray Satellite Lines

CHIANTI contains a large quantity of atomic data for the analysis of astrophysical spectra. Programs are available in IDL and Python to perform calculation of the expected emergent spectrum from these sources. The database includes atomic energy levels, wavelengths, radiative transition probabilities, rate coefficients for collisional excitation, ionization, and recombination, as well as data to calculate free–free, free–bound, and two-photon continuum emission. In Version 9, we improve the modeling of the satellite lines at X-ray wavelengths by explicitly including autoionization and dielectronic recombination processes in the calculation of level populations for select members of the lithium isoelectronic sequence and Fe XVIII–XXIII. In addition, existing data sets are updated, new ions are added, and new total recombination rates for several Fe ions are included. All data and IDL programs are freely available at http://www.chiantidatabase.org or through SolarSoft, and the Python code ChiantiPy is also freely available at https://github.com/chianti-atomic/ChiantiPy.

X-rays (general)↗
NASA NTRS1979

Scanning Auger Microprobe and atomic absorption studies of lunar volcanic volatiles

Results on lunar volatile transport processes have been obtained by studying green and brown glass droplets, orange and black core tube samples and the surface sample 74241 with the Scanning Auger Microprobe (SAM) and by Flameless Atomic Absorption Analysis (FLAA). SAM analyses show that the most dominant volatiles in the top few atomic layers of droplets are Zn and S, confirming that the surface Zn and S are good indicators of pyroclastic origin, and they are not entirely present as ZnS. In addition, FLAA thermal release profiles show that almost all the Zn and Cd are on grain surfaces, indicating that Zn and Cd were completely outgassed from lava fountain products during the volcanic eruption, were recondensed during or after the eruptions, and are thus present as surface coating.

Cirlin, E. H.↗
NASA NTRS2000

X-ray emission from charge exchange of highly-charged ions in atoms and molecules

Charge exchange followed by radiative stabilization are the main processes responsible for the recent observations of X-ray emission from comets in their approach to the Sun. A new apparatus was constructed to measure, in collisions of HCIs with atoms and molecules, (a) absolute cross sections for single and multiple charge exchange, and (b) normalized X-ray emission cross sections.

charge exchange x-ray highly-charged ions comets↗
DOE OSTI2024

Simulating cosmological evolution by quantum quench of an atomic Bose-Einstein condensate

In cosmological evolution, it is the homogeneous scalar field (inflaton) that drives the universe to expand isotropically and to generate standard model particles. However, to simulate cosmology, atomic gas research has focused on the dynamics of Bose-Einstein condensates (BEC) with continuously applied forces. In this paper we argue that a complementary approach needs also to be pursued; we thus consider the analog BEC experiments in a nondriven and naturally closed atomic system. We implement this using a BEC in an optical lattice which, after a quench, freely transitions from an unstable to a stable state. Furthermore, this dynamical evolution displays the counterpart “preheating,” “reheating,” and “thermalization” phases of cosmology. Importantly, our studies of these analog processes yield tractable analytic models. Additionally, of great utility to the cold atom community, such understanding elucidates the dynamics of nonadiabatic condensate preparation. Indeed, the dynamical processes discussed here are generic and in future cold atom reequilibration experiments it will be important to observe both the preheating stage, corresponding to a fragmented condensate, and the reheating stage, corresponding to a particle cloud.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2003

Review of Laser Ablation Process for Single Wall Carbon Nanotube Production

Different types of lasers are now routinely used to prepare single wall carbon nanotubes (SWCNTs). The original method developed by researchers at Rice University utilized a "double pulse laser oven" process. A graphite target containing about 1 atomic percent of metal catalysts is ablated inside a 1473K oven using laser pulses (10 ns pulse width) in slow flowing argon. Two YAG lasers with a green pulse (532 nm) followed by an IR pulse (1064 nm) with a 50 ns delay are used for ablation. This set up produced single wall carbon nanotube material with about 70% purity having a diameter distribution peaked around 1.4 nm. The impurities consist of fullerenes, metal catalyst clusters (10 to 100 nm diameter) and amorphous carbon. The rate of production with the initial set up was about 60 mg per hour with 10Hz laser systems. Several researchers have used variations of the lasers to improve the rate, consistency and study effects of different process parameters on the quality and quantity of SWCNTs. These variations include one to three YAG laser systems (Green, Green and IR), different pulse widths (nano to microseconds as well as continuous) and different laser wavelengths (Alexandrite, CO, CO2, free electron lasers in the near to far infrared). It is noted that yield from the single laser (Green or IR) systems is only a fraction of the two laser systems. The yield seemed to scale up with the repetition rate of the laser systems (10 to 60 Hz) and depended on the beam uniformity and quality of the laser pulses. The shift to longer wavelength lasers (free electron, CO and CO2) did not improve the quality, but increased the rate of production because these lasers are either continuous (CW) or high repetition rate pulses (kHz to MHz). The average power and the peak power of the lasers seem to influence the yields. Very high peak powers (MegaWatts per square centimeter) are noted to increase ablation of bigger particles with reduced yields of SWCNTs. Increased average powers seem to help the conversion of the carbon from target into vapor phase to improve formation of nanotubes. The use of CW far infrared lasers reduced the need for the oven, at the expense of controlled ablation. Some of these variations are tried with different combinations and concentrations of metal catalysts (Nickel with Cobalt, Iron, Palladium and Platinum) different buffer gases (e.g. Helium); with different oven temperatures (Room temperature to 1473K); under different flow conditions (1 to 1000 kPa) and even different porosities of the graphite targets. It is to be noted that the original Cobalt and Nickel combination worked best, possibly because of improved carbonization with stable crystalline phases. The mean diameter and yield seemed to increase with increasing oven temperatures. Thermal conductivity of the buffer gas and flow conditions dictate the quality as well as quantity of the SWCNTs. Faster flows, lower pressures and heavier gases seem to increase the yields. This review will attempt to cover all these variations and their relative merits. Possible growth mechanisms under these different conditions will also be discussed.

Arepalli, Sivaram↗
NASA NTRS2005

Experimental Study on Interactions Between H Atoms and Organic Haze

In Titan s atmosphere composed of N2 and CH4, irradiations of both solar ultraviolet light and charged particles induce active chemical reactions. In the processes of these reactions, a large amount of hydrogen (H) atoms are expected to be formed by dissociation of CH4 and other hydrocarbons [e.g., 1, 2]. Theoretical models suggest that these active H atoms need to be converted to stable hydrogen molecules (H2) efficiently to maintain unsaturated hydrocarbons and organic haze in Titan s atmosphere [e.g., 1]. Furthermore, molecular hydrogen is an important greenhouse effect gas in Titan s atmosphere, and small variation in its abundance strongly affects Titan s surface temperature [3]. Thus, the formation of H2 molecules from H atoms is a key reaction for both the atmospheric chemistry and the surface environment of Titan. Although several numerical calculations have been conducted to investigate the atmospheric chemistry of Titan with hypothesized recombination reactions of H atoms, such as catalytic scheme of C4H2 [e.g., 1, 2], it is still unclear what chemical reaction is responsible for the conversion of H atoms to H2 molecules in Titan s atmosphere.

Sekine, Y.↗
DOE OSTI2021

Optical spectroscopy and modeling of uranium gas-phase oxidation: Progress and perspectives

We report that studies related to U gas-phase oxidation through plasma- and thermo-chemistry are important for many fields, including environmental monitoring, forensic analysis, debris analysis in a weapon detonation event, and nucleation physics. Recently, significant efforts have been made to understand the chemical pathways involved in the progression from U atoms to diatoms (UO) and polyatomic molecules (UxOy), employing optical spectroscopy tools and computational modeling. In many studies, laser ablation of U or a U-containing flow reactor are used as a highly resource-efficient, repeatable, tunable, and lab-scale testbed for studying gas-phase oxidation in U plasmas. The spectroscopic analysis of high-temperature gas-phase oxidation of U is challenging due to the congested U spectra, resolution limitations of instrumentation, and the numerous chemical reaction pathways possible. This article focuses on the current understanding and challenges related to studying U plasma chemistry, specifically U gas-phase oxidation and molecular formation, via optical spectroscopy of plasmas and associated computational and spectral modeling. The physical and chemical processes involved in the evolution from U atoms to U oxide molecules to nanoparticles and agglomerates (i.e., debris) are discussed in the context of optical spectroscopic studies. The article concludes by highlighting opportunities for future research efforts based on existing knowledge published in the literature.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

The Influence of Ozone: Superstoichiometric Oxygen in Atomic Layer Deposition of Fe 2 O 3 Using tert -Butylferrocene and O 3

Understanding the chemical mechanisms at play in atomic layer deposition (ALD) is critical for effective process development and expansion of ALD into more complex classes of materials. In this work, a mechanistic study of iron oxide deposited by ALD using tert-butylferrocene and ozone as reactants is performed. Iron oxide ALD using ozone is a useful model system for mechanistic studies due to the prevalence of ozone-based ALD processes and the uses of iron oxide in ternary and quaternary metal oxides. Results show that saturation conditions require significantly greater exposures of both reactants than is typically reported in the literature, and growths per cycle of greater than one monolayer of Fe 2 O 3 per cycle are observed and explained. A growth mechanism is proposed whereby increased ozone exposure results in uptake of superstoichiometric oxygen into the film. X-ray characterizations reveal the presence of excess oxygen stored near the surface of films deposited with larger ozone exposures and show that increased ozone exposures cause crystalline domain rearrangement and conversion of the film from the γ-maghemite phase to the α-hematite phase. The mechanism described here has implications for the wider class of ozone-based ALD processes, and potential applications of this growth phenomenon are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

The Raid distributed database system

Raid, a robust and adaptable distributed database system for transaction processing (TP), is described. Raid is a message-passing system, with server processes on each site to manage concurrent processing, consistent replicated copies during site failures, and atomic distributed commitment. A high-level layered communications package provides a clean location-independent interface between servers. The latest design of the package delivers messages via shared memory in a configuration with several servers linked into a single process. Raid provides the infrastructure to investigate various methods for supporting reliable distributed TP. Measurements on TP and server CPU time are presented, along with data from experiments on communications software, consistent replicated copy control during site failures, and concurrent distributed checkpointing. A software tool for evaluating the implementation of TP algorithms in an operating-system kernel is proposed.

Bhargava, Bharat↗
DOE OSTI2020

Ball Motion and Near-Field Spray Characteristics of a Gasoline Direct Injection Injector using an X-ray Phase-Contrast Imaging Technique under High-Injection Pressures

Here, the purpose of this study is to visualize the ball (needle) motion and near-field spray characteristics of a gasoline direct injection injector under different injection conditions and analyze the effect of the internal structure of the injector on the ball motion, near-field spray velocity, and post-injection process. The injection pressure is set to 10MPa, 20 MPa, and 30 MPa, and the energization duration is fixed at 1.5 ms. An advanced X-ray technique with high transmittance and low scattering, is used to visualize the internal structure and near-field spray characteristics of the injector, which is impossible with general light sources. The ball is found to tilt to the right in the Y-axial direction during stable motion because the driving force of fuel on the ball is larger on the left side owing to the larger distance of the ball from the left wall. In addition, during stable motion, the near-field velocity of a hole with a smaller inlet angle is significantly higher than that of a hole with a larger inlet angle. The hole with a smaller inlet angle display better atomization characteristics during the post-injection process under all values of injection pressure.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Energetics of boron near tungsten surfaces: A first-principles study

Interest exists in utilizing boron (B) wall conditioning of fusion tokamaks containing tungsten (W) plasma facing components, in order to improve plasma confinement. To understand the interactions of B with W surfaces, first-principles density functional theory calculations have been performed to model the adsorption, diffusion, and solution of B near the W(100), W(110), and W(111) surfaces. The results show that B within a distance of 0.6 nm above the surfaces is adsorbed to the surfaces without activation barriers. B atoms are strongly adsorbed on the W(100) surface with an adsorption energy of 7.80 eV, which is 1.22 and 1.35 eV larger than on the W(110) and W(111) surfaces. B diffusion on the W(100), W(110), and W(111) surfaces has an activation energies of 2.08, 1.12, and 1.47 eV, respectively; while, diffusion from the adsorption sites into the bulk requires 2.2–2.3 eV. The B solution energy below a clean W(100) surface is the lowest, followed by the W(111) and W(110) surfaces. B clustering and B-induced surface deformation as a function of B coverage has been investigated. B on the W(100) surface occupy epitaxial sites at coverages of 0–1.25 ML, but form clusters at higher coverages. B clustering on the W(110) and W(111) surfaces is expected throughout the adsorption process. Compared to a clean surface, B atoms on the W(100) reduce the surface effect on the B solution energy below the surface, while the presence of B on the W(110) and W(111) surfaces generally decreases or increases the B solution energy below surfaces, respectively.

Yang, L. (ORCID:0000000322166071)↗
DOE OSTI2024

Statistical data analysis of x-ray spectroscopy data enabled by neural network accelerated Bayesian inference

Bayesian inference applied to x-ray spectroscopy data analysis enables uncertainty quantification necessary to rigorously test theoretical models. However, when comparing to data, detailed atomic physics and radiation transfer calculations of x-ray emission from non-uniform plasma conditions are typically too slow to be performed in line with statistical sampling methods, such as Markov Chain Monte Carlo sampling. Furthermore, differences in transition energies and x-ray opacities often make direct comparisons between simulated and measured spectra unreliable. Here, we present a spectral decomposition method that allows for corrections to line positions and bound–bound opacities to best fit experimental data, with the goal of providing quantitative feedback to improve the underlying theoretical models and guide future experiments. In this work, we use a neural network (NN) surrogate model to replace spectral calculations of isobaric hot-spots created in Kr-doped implosions at the National Ignition Facility. The NN was trained on calculations of x-ray spectra using an isobaric hot-spot model post-processed with Cretin, a multi-species atomic kinetics and radiation code. The speedup provided by the NN model to generate x-ray emission spectra enables statistical analysis of parameterized models with sufficient detail to accurately represent the physical system and extract the plasma parameters of interest.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Structural Studies of Alloyed and Nanoparticle Transition Metal Dichalcogenides by Selenium-77 Solid-State Nuclear Magnetic Resonance Spectroscopy

Layered transition metal dichalcogenides (TMDCs) such as MoS 2 , MoSe 2 , and WSe 2 are under intense investigation because they are atomically thin semiconductors with photophysical properties that can be tuned by changing their composition or morphology. Mechanochemical processing has been proposed as a method to obtain alloyed TMDCs in the series Mo 1–x W x S y Se 2–y (x = 0–1; y = 0–2). However, elucidating the chemical transformations occurring at the atomic scale following mechanochemical processing can be challenging because the products are often amorphous or microcrystalline. To address this challenge, we probe TMDC mixing and alloying by using a combination of powder X-ray diffraction, Raman spectroscopy, diffuse reflectance spectroscopy, 77 Se solid-state nuclear magnetic resonance (SSNMR) spectroscopy, and planewave density functional theory (DFT) calculations. The nature of the milling material and reaction atmosphere are shown to be essential factors in limiting the formation of undesired oxide byproducts. We demonstrate acquisition of 77 Se SSNMR spectra using different combinations of Carr-Purcell Meiboom-Gill acquisition (CPMG) pulse sequences, magic angle spinning (MAS), and MAS dynamic nuclear polarization. Further, the combination of SSNMR with the other characterization methods clearly demonstrates that high energy impact ball milling induces molecular level alloying of Mo, W and chalcogen atoms in the family Mo 1–x W x S y Se 2–y . Gauge including projector augmented wave DFT calculations yield accurate 77 Se chemical shift (CS) tensor components. 77 Se SSNMR spectroscopy was also applied to study the structure of WSe 2 nanocrystals intercalated with ethylenediamine. The intercalated WSe 2 nanocrystals exhibit a more positive isotropic 77 Se CS as compared to bulk WSe 2 , however, the 77 Se CS anisotropy is the same, confirming the WSe 2 layers have a similar structure as in their bulk counterparts.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Error recovery in asynchronous systems

Techniques for structuring forward error recovery measures in asynchronous systems are proposed, and recent ideas of atomic actions are generalized so as to support fault-tolerant interactions between processes. In particular, the proposal generalizes the form of simple recovery facilities supported by nested atomic actions in which the exception mechanisms only permit backward error recovery. It allows for construction of systems employing both forward and backward error recovery and thus allows for exploitation of the complementary benefits of the two schemes. Backward recovery, forward recovery, and normal processing activities can occur concurrently within the organization proposed.

Campbell, R. H.↗
DOE OSTI2021

Deterministic Fast Scrambling with Neutral Atom Arrays

Fast scramblers are dynamical quantum systems that produce many-body entanglement on a timescale that grows logarithmically with the system size N. Here, we propose and investigate a family of deterministic, fast scrambling quantum circuits realizable in near-term experiments with arrays of neutral atoms. We show that three experimental tools—nearest-neighbor Rydberg interactions, global single-qubit rotations, and shuffling operations facilitated by an auxiliary tweezer array—are sufficient to generate nonlocal interaction graphs capable of scrambling quantum information using only O(logN) parallel applications of nearest-neighbor gates. These tools enable direct experimental access to fast scrambling dynamics in a highly controlled and programmable way and can be harnessed to produce highly entangled states with varied applications.

74 ATOMIC AND MOLECULAR PHYSICS↗