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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

Droplet Growth in Undercooled Cu-Co Alloys

High undercooling usually leads to the refinement of microstructures, while an opposite tendency occurs in liquid immiscible alloys. In the Cu-Co system, there is a metastable liquid miscibility gap which may allow the study of droplet nucleation and growth by undercooling experiments. In the present work, two alloys of Cu50Co50 and Cu68Co32 (atomic) were undercooled using a melt fluxing technique in which the liquid separation temperature could be directly measured. It was observed that after separation the resultant melts were further undercooled by 315 K prior to solidification. The relationship between the largest droplet radius and undercooling was found to exhibit three regimes: a power law growth, linear growth, and saturation stage. In addition to dendrites and droplet-like morphology reported previously, an interconnected structure was formed for the Cu50Co50 alloy at intermediate undercooling. It played a crucial role in droplet coarsening at high undercooling.

Robinson, Michael B.↗
NASA NTRS2006

Atomic Oscillator Strengths in the Vacuum Ultraviolet

We have developed techniques to measure branching fractions in the vacuum ultraviolet using diffraction grating spectroscopy and phosphor image plates as detectors. These techniques have been used to measure branching fractions in Fe II that give prominent emission lines in astrophysical objects.

Nave, Gillian↗
NASA NTRS1980

Electron-atom /molecule/ collision processes

Electron-atom (molecule) collision processes at low and intermediate energies, from near threshold to a few hundred electron volts, are discussed. Attention is given to experimental techniques and procedures, electron impact cross sections, impact excitation and electron-atom scattering in laser fields. Specific examples are presented that illustrate various experimental techniques and interpretations of observations.

Trajmar, S.↗
NASA NTRS2014

Effect of Injector Geometry on Atomization of a Liquid-Liquid Double Swirl Coaxial Injector using Non-Invasive Laser, Optical and X-ray Techniques

The spray characteristics of a Liquid-Liquid Double Swirl Coaxial Injector were studied using noninvasive Optical, Laser, and X-ray diagnostics. A parametric study of injector exit geometry demonstrated that spray breakup time, breakup type and sheet stability could be controlled with exit geometry. Phase Doppler Particle Analysis characterized droplet statistics and non-dimensional droplet parameters over a range of inlet conditions and for various fluids allowing for a study on the role of specific fluid properties in atomization. Further, x-ray radiographs allowed for investigations of sheet thickness and breakup length to be quantified for different recess exits and inlet pressures. Finally Computed Tomography scans revealed that the spray cone was distinctively non-uniform and comprised of several pockets of increased mass flux.

Radke, C. R.↗
NASA NTRS1973

Chemical reactivity of hydrogen, nitrogen, and oxygen atoms at temperatures below 100 k

The synthesis of unusual compounds by techniques employing cryogenic cooling to retard their very extreme reactivity was investigated. Examples of such species that were studied are diimide (N2H2), cyclobutadiene (C4H4), cyclopropanone (C3H4O), oxirene (C2H2O), and many others. Special purpose cryogenically cooled inlet arrangements were designed such that the analyses incurred no warm-up of the cold, and frequently explosively unstable, compounds. Controlled energy electron impact techniques were used to measure critical potentials and to develop the molecular energetics and thermodynamics of these molecules and to gain some insight into their kinetic characteristics as well. Three and four carbon strained ring molecules were studied. Several reactions of oxygen and hydrogen atoms with simple molecules of H, N, C, and O in hard quench configurations were studied. And the quench stabilization of BH3 was explored as a model system in cryochemistry.

Mcgee, H. A., Jr.↗
NASA NTRS2014

Effect of Injector Geometry on Atomization of a Liquid-Liquid Double Swirl Coaxial Injector Using Non-invasive Laser, Optical and X-ray Techniques

The spray characteristics of a liquid-liquid double swirl coaxial injector were studied using non-invasive optical, laser, and X-ray diagnostics. A parametric study of injector exit geometry demonstrated that spray breakup time, breakup type and sheet stability could be controlled with exit geometry. Phase Doppler interferometry was used to characterize droplet statistics and non-dimensional droplet parameters over a range of inlet conditions and for various fluids allowing for a study on the role of specific fluid properties in atomization. Further, X-ray radiography allowed for investigation of sheet thickness and breakup length to be quantified for different recess exit diameters and inlet pressures. Finally, computed tomography scans revealed that the spray cone was distinctively non-uniform and comprised of several pockets of increased mass flux.

Radke, C. R.↗
DOE OSTI2022

Gas-phase fragmentation of single heteroatom-incorporated Co 5 MS 8 (PEt 3 ) 6 + (M = Mn, Fe, Co, Ni) nanoclusters

Functionalization of metal-chalcogenide clusters by either replacing core atoms or by tuning the ligand is a powerful technique to tailor their properties. Central to this approach is understanding the competition between the strength of the metal-ligand and metal-metal interactions. Here, using collision-induced dissociation of atomically precise metal sulfide nanoclusters, Co 5 MS 8 L 6 + (L = PEt 3 , M = Mn, Fe, Co, Ni) and Co 5-x Fe x S 8 L 6 + (x = 1–3), we study the effect of a heteroatom incorporation on the core-ligand interactions and relative stability towards fragmentation. Sequential ligand loss is the dominant dissociation pathway that competes with ligand sulfide (LS) loss. Because the ligands are attached to metal atoms, LS loss is an unusual dissociation pathway, indicating significant rearrangement of the core prior to fragmentation. Both experiments and theoretical calculations indicate the reduced stability of Co 5 MnS 8 L 6 + and Co 5 FeS 8 L 6 + towards the first ligand loss in comparison with their Co 6 S 8 L 6 + and Co 5 NiS 8 L 6 + counterparts and provide insights into the core-ligand interaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Planar tunneling spectroscopy on van der Waals superconductors with AlO x junction grown by atomic layer deposition

Here, we demonstrate a method for fabricating a high-quality AlO x -based planar tunnel junction using atomic layer deposition, integrated with the exfoliation and transfer techniques for van der Waals (vdW) materials. The tunneling spectroscopy results on exfoliated Bi 2 Sr 2 CaCu 2 O 8+δ and 2H-NbSe 2 vdW superconductors are highly consistent with that obtained by ultrahigh vacuum scanning tunneling spectroscopy on atomically clean surfaces. The planar tunneling devices enable high-precision spectroscopy over a wide range of temperatures and magnetic fields and reveal novel features and stark contrast between high-T C cuprates and conventional superconductors. This method represents a universally applicable technique for probing the electronic structure of various two-dimensional vdW materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1994

Atomic Oxygen Treatment for Non-Contact Removal of Organic Protective Coatings from Painting Surfaces

Current techniques for removal of varnish (lacquer) and other organic protective coatings from paintings involve contact with the surface. This contact can remove pigment, or alter the shape and location of paint on the canvas surface. A thermal energy atomic oxygen plasma, developed to simulate the space environment in low Earth orbit, easily removes these organic materials. Uniform removal of organic protective coatings from the surfaces of paintings is accomplished through chemical reaction. Atomic oxygen will not react with oxides so that most paint pigments will not be affected by the reaction. For paintings containing organic pigments, the exposure can be carefully timed so that the removal stops just short of the pigment. Color samples of Alizarin Crimson, Sap Green, and Zinc White coated with Damar lacquer were exposed to atomic oxygen. The lacquer was easily removed from all of the samples. Additionally, no noticeable change in appearance was observed after the lacquer was reapplied. The same observations were made on a painted canvas test sample obtained from the Cleveland Museum of Art. Scanning electron microscope photographs showed a slight microscopic texturing of the vehicle after exposure. However, there was no removal or disturbance of the paint pigment on the surface. It appears that noncontact cleaning using atomic oxygen may provide a viable alternative to other cleaning techniques. It is especially attractive in cases where the organic protective surface cannot be acceptably or safely removed by conventional techniques.

Rutledge, Sharon K.↗
NASA NTRS1978

Absolute rate of the reaction of bromine atoms with ozone from 200 to 360 K

The rate constant for the reaction Br + O3 yields BrO + O2 has been measured from 200 to 360 K by the technique of flash photolysis coupled to time resolved detection of bromine atoms by resonance fluorescence (FP-RF). Br atoms were produced by the flash photolysis of CH3Br at a wavelength of 165 nm. O3 concentration was monitored continuously under reaction conditions by absorption at 253.7 nm. At each of five temperatures the results were independent of substantial variations in O3 concentration, total pressure (Ar), and limited variations in flash intensity (i.e., initial Br concentration). The measured rate constants obey the Arrhenius expression, k = (7.74 plus or minus 0.50) x 10 to the -12th exp(-603 plus or minus 16/T) cu cm/molecule/sec, where the error quoted is two standard deviations.

Michael, J. V.↗
DOE OSTI2020

Nanoscale Perspectives of Metal Degradation via In Situ Atom Probe Tomography

Abstract We report a unique in situ instrument development effort dedicated to studying gas/solid interactions relevant to heterogeneous catalysis and early stages of oxidation of materials via atom probe tomography and microscopy (APM). An in situ reactor cell, similar in concept to other reports, has been developed to expose nanoscale volumes of material to reactive gas environments, in which temperature, pressure, and gas chemistry are well controlled. We demonstrate that the combination of this reactor cell with APM techniques can aid in building a better mechanistic understanding of resultant composition and surface and subsurface structure changes accompanying gas/surface reactions in metal and metal alloy systems through a series of case studies: O 2 /Rh, O 2 /Co, and O 2 /Zircaloy-4. In addition, the basis of a novel operando mode of analysis within an atom probe instrument is also reported. The work presented here supports the implementation of APM techniques dedicated to atomic to near-atomically resolved gas/surface interaction studies of materials broadly relevant to heterogeneous catalysis and oxidation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

Compatibility of seasonal variations in mid-latitude thermospheric models at solar maximum and low geomagnetic activity

Satellite drag data, in situ mass spectrometer data, Fabry Perot interferometer data, and incoherent scatter data were used to produce models of the concentration of atomic oxygen and molecular nitrogen in the thermosphere and of the exospheric temperature. Incoherent scatter data from two stations near 45 deg N were used. The three techniques provide similar patterns for the annual variations of the atomic oxygen concentration at 400 km, and the mean annual temperatures are within 20 K of each other for five of the six models involved. Four of the models are in good agreement concerning the annual temperature variation. There is fair agreement between incoherent scatter models and mass spectrometer models for the N2 concentrations at 400 km but disagreement between these models and the satellite drag model. It is shown that most disagreements can be resolved by changing both the vertical temperature profile and the lower-thermosphere oxygen concentration in the direction indicated by previous incoherent scatter measurements.

Alcayde, D.↗
DOE OSTI2024

Integrating Machine Learning Potential and X-ray Absorption Spectroscopy for Predicting the Chemical Speciation of Disordered Carbon Nitrides

Precise determination of atomic structural information in functional materials holds transformative potential and broad implications for emerging technologies. Spectroscopic techniques, such as X-ray absorption near-edge structure (XANES), have been widely used for material characterization; however, extracting chemical information from experimental probes remains a significant challenge, particularly for disordered materials. We present an integrated approach that combines atomic simulations, data-driven techniques, and experimental measurements to investigate chemical speciation of amorphous carbon nitride systems as a case study. Here, we discuss the development of machine learning potentials that can efficiently explore the vast configuration space of amorphous carbon nitrides. By employing statistical methods, this structural database enables the elucidation of the most representative local structures and how they evolve with chemical compositions and density. Density functional theory simulations are used to establish a correlation between the local structure and spectroscopic signatures, which then serve as the basis for interpreting and extracting chemical content from experimental data. Although our framework is specifically demonstrated for XANES and carbon nitrides, the approach described herein is readily adaptable as applied to other experimental characterization probes and materials classes.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Impact of atomic substitution on core-hole relaxation dynamics: A study of Br 2 and IBr

Understanding inner-shell decay processes in heavy-element molecules is essential for unraveling x-ray-induced photodynamics and advancing molecular imaging techniques. Here, in this study, we investigate the influence of atomic substitution on core-hole relaxation dynamics and molecular fragmentation in Br 2 and IBr, initiated by x-ray ionization absorption at the Br K-edge. Using a combination of x-ray/ion coincidence measurements and Monte Carlo/molecular dynamics simulations, we track the charge distribution and the kinetic energy release (KER) of fragment ions with a total charge from 2+ to 8+. For both molecules, the simulated KER values show good agreement with experiment across different fragmentation channels. Our comparison reveals that substituting Br with the heavier I atom in IBr has a minimal impact on the inner-shell electronic decay process but significantly influences nuclear motion, leading to slower dissociation and thus a KER close to the Coulomb limit—an effect attributed to the atomic mass. These findings highlight the interplay between electronic and nuclear effects in molecular fragmentation, particularly in heavy-element species, and provide new insights into medical therapies, structural biology, and astrophysics.

Bhat, Nivedita [Argonne National Laboratory (ANL),↗
DOE OSTI2021

Investigating phase transitions from local crystallographic analysis based on statistical learning of atomic environments in 2D MoS 2 -ReS 2

Traditionally, phase transitions are explored using a combination of macroscopic functional characterization and scattering techniques, providing insight into the average properties and symmetries of the lattice but local atomic level mechanisms during phase transitions generally remain unknown. Here, we explore the mechanisms of a phase transition between the trigonal prismatic and distorted octahedral phases of layered chalcogenides in the 2D MoS 2 - ReS 2 system from the observations of local degrees of freedom, namely atomic positions by Scanning Transmission Electron Microscopy (STEM). We employ local crystallographic analysis based on statistical learning of atomic environments to build a picture of the transition from the atomic level up and determine local and global variables controlling the local symmetry breaking. In particular, we argue that the dependence of the average symmetry breaking distortion amplitude on global and local concentration can be used to separate local chemical as well as global electronic effects on transition. This approach allows exploring atomic mechanisms beyond the traditional macroscopic descriptions, utilizing the imaging of compositional fluctuations in solids to explore phase transitions over a range of realized and observed local stoichiometries and atomic configurations.

25 ENERGY STORAGE↗
DOE OSTI2020

Probing the Atomic-Scale Structure of Amorphous Aluminum Oxide Grown by Atomic Layer Deposition

Atomic layer deposition (ALD) is a well-established technique for depositing nanoscale coatings with pristine control of film thickness and composition. The trimethylaluminum (TMA) and water (H 2 O) ALD chemistry is inarguably the most widely used and yet to date, we have little information about the atomic-scale structure of the amorphous aluminum oxide (AlO x ) formed by this chemistry. This lack of understanding hinders our ability to establish process-structure-property relationships and ultimately limits technological advancements employing AlOx made via ALD. In this work, we employ synchrotron high-energy X-ray diffraction (HE-XRD) coupled with pair distribution function (PDF) analysis to characterize the atomic structure of amorphous AlO x ALD coatings. We combine ex situ and in operando HE-XRD measurements on ALD AlO x and fit these experimental data using stochastic structural modeling to reveal variations in the Al-O bond length, Al and O coordination environment, and extent of Al vacancies as a function of growth conditions. In particular, the local atomic structure of ALD AlO x is found to change with the substrate and number of ALD cycles. The observed trends are consistent with the formation of bulk Al 2 O 3 surrounded by an O-rich surface layer. We deconvolute these data to reveal atomic-scale structural information for both the bulk and surface phases. Overall, this work demonstrates the usefulness of HE-XRD and PDF analysis in improving our understanding of the structure of amorphous ALD thin films and provides a pathway to evaluate how process changes impact the structure and properties of ALD films.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Atomization and vaporization characteristics of airblast fuel injection inside a venturi tube

This paper describes the experimental and numerical characterization of the capillary fuel injection, atomization, dispersion, and vaporization of liquid fuel in a coflowing air stream inside a single venturi tube. The experimental techniques used are all laser-based. Phase Doppler analyzer was used to characterize the atomization and vaporization process. Planar laser-induced fluorescence visualizations give good qualitative picture of the fuel droplet and vapor distribution. Limited quantitative capabilities of the technique are also demonstrated. A modified version of the KIVA-II was used to simulate the entire spray process, including breakup and vaporization. The advantage of venturi nozzle is demonstrated in terms of better atomization, more uniform F/A distribution, and less pressure drop. Multidimensional spray calculations can be used as a design tool only if care is taken for the proper breakup model, and wall impingement process.

Sun, H.↗