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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

On the length of the drift region in the Ramsey cavity

The interaction of atoms in a beam with the microwave field in a separated field geometry such as a Ramsey cavity is generally described in terms of the three regions traversed successively by the atoms, namely two interaction regions of length (l) separated by a drift, or free precession, region of length L. For a monokinetic beam of velocity v, the linewidth of the central fringe in the Ramsey resonance pattern is usually expressed as delta omega equals pi v/L. A more detailed calculation shows, however, that the linewidth is equal to pi v/L asterisk, where the equivalent drift L asterisk is larger than L by an amount of the order of l/L. The correction depends on the field distribution in the interaction regions. Its origin lies in the fact that atomic precession is not limited to the field-free regions but also occurs in the interaction regions, where atomic coherence builds up or decreases continuously. Although the correction to the equivalent length of the drift region is small, it may be relevant to the evaluation of the second-order Doppler effect bias in primary cesium-beam standards to the extent that the atomic velocity is deduced from the lineshape and from the geometrical parameters of the cavity. It is shown that in current and projected standards with atoms of average thermal velocity, use of corrected dimensions may lead to a change of the calculated bias of the order of 10(exp -14), which is significant at the levels of accuracy considered nowadays.

Thomann, Pierre↗
NASA NTRS1992

Heating the warm ionized medium

If photoelectric heating by grains within the diffuse ionized component of the interstellar medium is 10 exp -25 ergs/s per H atom, the average value within diffuse H I regions, then grain heating equals or exceeds photoionization heating of the ionized gas. This supplemental heat source would obviate the need for energetic ionizing photons to balance the observed forbidden-line cooling and could be responsible in part for enhanced intensities of some of the forbidden lines.

Reynolds, R. J.↗
NASA NTRS2010

Fiber-Based Measurement of Bow-Shock Spectra for Reentry Flight Testing

We demonstrated a fiber-based approach for obtaining optical spectra of a glowing bow shock in a high-enthalpy air flow. The work was performed in a ground test with the NASA Ames Aerodynamic Heating Facility (AHF) that is used for atmospheric reentry simulation. The method uses a commercial fiber optic that is embedded in the nose of an ablating bluntbody model and provides a line-of-sight view in the streamwise direction - directly upstream into the hot post-shock gas flow. Both phenolic impregnated carbon ablator (PICA) and phenolic carbon (PhenCarb 28) materials were used as thermal protection systems. Results show that the fibers survive the intense heat and operate sufficiently well during the first several seconds of a typical AHF run (20 MJ/kg). This approach allowed the acquisition of optical spectra, enabling a Boltzmann-based electronic excitation temperature measurement from Cu atom impurities (averaged over a line-of-sight through the gas cap, with a 0.04 sec integration time).

Schott, Timothy D.↗
NASA NTRS1991

Coaxial atomizer liquid intact lengths

Average intact lengths of round liquid jets generated by airblast coaxial atomizer were measured from over 1500 photographs. The intact lengths were studied over a jet Reynolds number range of 18,000 and Weber number range of 260. Results are presented for two different nozzle geometries. The intact lengths were found to be strongly dependent on Re and We numbers. An empirical equation was derived as a function of these parameters. A comparison of the intact lengths for round jets and flat sheets shows that round jets generate shorter intact lengths.

Eroglu, Hasan↗
DOE OSTI2022

Computational studies of structural, energetic, and electronic properties of pure Pt and Mo and mixed Pt/Mo clusters: Comparative analysis of characteristics and trends

The added technological potential of bimetallic clusters and nanoparticles, as compared to their pure (i.e., one-component) counterparts, stems from the ability to further fine-tune their properties and, consequently, functionalities through a simultaneous use of the “knobs” of size and composition. The practical realization of this potential can be greatly advanced by the knowledge of the correlations and relationships between the various characteristics of bimetallic nanosystems on the one hand and those of their pure counterparts as well as pure constituent components on the other hand. Here, in this study, we present results of a density functional theory based study of pure Pt n and Mo n clusters aimed at revisiting and exploring further their structural, electronic, and energetic properties. These are then used as a basis for analysis and characterization of the results of calculations on two-component Pt n-m Mo m clusters. The analysis also includes establishing relationships between the properties of the Pt n-m Mo m clusters and those of their Pt n-m and Mo m components. One of the particularly intriguing findings suggested by the calculated data is a linear dependence of the average binding energy per atom in sets of Pt n-m Mo m clusters that have the same fixed number m of Mo atoms and different number n-m of Pt atoms on the fractional content (n-m)/n of Pt atoms. We derive an analytical model that establishes the fundamental basis for this linearity and expresses its parameters—the m-dependent slope and intercept—in terms of characteristic properties of the constituent components, such as the average binding energy per atom of Mo m and the average per-atom adsorption energy of the Pt atoms on Mo m . The conditions of validity and degree of robustness of this model and of the linear relationship predicted by it are discussed.

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

Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks

Computational high-throughput screening using molecular simulations is a powerful tool for identifying top-performing metal–organic frameworks (MOFs) for gas storage and separation applications. Accurate partial atomic charges are often required to model the electrostatic interactions between the MOF and the adsorbate, especially when the adsorption involves molecules with dipole or quadrupole moments such as water and CO 2 . Although ab initio methods can be used to calculate accurate partial atomic charges, these methods are impractical for screening large material databases because of the high computational cost. We developed a random forest machine learning model to predict the partial atomic charges in MOFs using a small yet meaningful set of features that represent both the elemental properties and the local environment of each atom. The model was trained and tested on a collection of about 320 000 density-derived electrostatic and chemical (DDEC) atomic charges calculated on a subset of the Computation-Ready Experimental Metal–Organic Framework (CoRE MOF-2019) database and separately on charge model 5 (CM5) charges. The model predicts accurate atomic charges for MOFs at a fraction of the computational cost of periodic density functional theory (DFT) and is found to be transferable to other porous molecular crystals and zeolites. In conclusion, a strong correlation is observed between the partial atomic charge and the average electronegativity difference between the central atom and its bonded neighbors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

Energy accommodation of 5-50 eV ions within an enclosure

Beams of 5-50 eV He(+), Ar(+), Ne(+), O(+), and N2(+) ions were directed into an aluminum sphere, and the equilibrium number density of the atom or molecules was measured inside the sphere using a quadrupole mass spectrometer and signal averaging techniques. The equilibrium number density is inversely proportional to the average speed of the atoms; thus, the results are expressed in terms of the speed ratio, R = V(i)/V(s), where V(i) is the average speed within the enclosure, and V(s) is the average speed of atoms fully accommodated to the temperature of the wall. The speed ratios vary between 1.0 and 1.8. For N2, several values of R were less than 1; this was largely due to desorbed N2. There was no detectable number density for O, which is explained by the reaction of O with the surface.

Humphris, R. R.↗
NASA NTRS1987

Energetic oxygen atom material degradation studies

As part of a study designed to test potential Shuttle surface materials for the extents of degradation and mass loss expected to be suffered in space from the velocity impacts of ambient oxygen atoms, a novel technique was developed for generation of a high flux of energetic oxygen atoms. The generation technique involves laser-induced breakdown of molecular oxygen followed by a rapid expansion of energetic oxygen atoms. The high-velocity streams developed in an evacuated hypersonic nozzle have average O-atom velocities of about 5 to 13 km/s, with an estimated total production of 10 to the 18th atoms per pulse over pulse durations of several microseconds. Results on preliminary material degradation tests conducted with this test facility have been reported by Caledonia et al. (1987). Diagrams of the experimental setup are included.

Caledonia, George E.↗
DOE OSTI2022

Local cation order and ferrimagnetism in compositionally complex spinel ferrites

We present an exploration of a family of compositionally complex cubic spinel ferrites featuring combinations of Mg, Fe, Co, Ni, Cu, Mn, and Zn cations, systematically investigating the average and local atomic structures, chemical short-range order, magnetic spin configurations, and magnetic properties. All compositions result in ferrimagnetic average structures with extremely similar local bonding environments; however, the samples display varying degrees of cation inversion and, therefore, differing apparent bulk magnetization. Additionally, first-order reversal curve analysis of the magnetic reversal behavior indicates varying degrees of magnetic ordering and interactions, including potentially local frustration. Finally, reverse Monte Carlo modeling of the spin orientation demonstrates a relationship between the degree of cation inversion and the spin collinearity. Collectively, these observations correlate with differences in synthesis procedures. This work provides a framework for understanding magnetic behavior reported for “high-entropy spinels,” revealing many are likely compositionally complex oxides with differing degrees of chemical short-range order—not meeting the community established criteria for high or medium entropy compounds. Moreover, this work highlights the importance of reporting complete sample processing histories and investigating local to long-range atomic arrangements when evaluating potential entropic mixing effects and assumed property correlations in high entropy materials.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Velocity measurements by laser resonance fluorescence

The photonburst correlation method was used to detect single atoms in a buffer gas. Real time flow velocity measurements with laser induced resonance fluorescence from single or multiple atoms was demonstrated and this method was investigated as a tool for wind tunnel flow measurement. Investigations show that single atoms and their real time diffusional motion on a buffer gas can be measured by resonance fluorescence. By averaging over many atoms, flow velocities up to 88 m/s were measured in a time of 0.5 sec. It is expected that higher flow speeds can be measured and that the measurement time can be reduced by a factor of 10 or more by careful experimental design. The method is clearly not ready for incorporation in high speed wind tunnels because it is not yet known whether the stray light level will be higher or lower, and it is not known what detection efficiency can be obtained in a wind tunnel situation.

She, C. Y.↗
DOE OSTI2020

Probing Heterogeneity in Bovine Enamel Composition through Nanoscale Chemical Imaging using Atom Probe Tomography

Objective: The aim of this study was to determine the heterogeneity in chemical composition of bovine enamel using atom probe tomography, and thereby evaluate the suitability of bovine enamel as a substitute for human enamel in in vitro dental research. Design: Enamel samples from extracted bovine incisor teeth were first sectioned using a diamond saw and then milled into needle-like samples (<100 nm diameter) by focused ion beam (FIB) coupled with a scanning electron microscope (SEM). The samples were then analyzed in the atom probe to acquire three-dimensional (3D) images and quantify the atomic chemistry and distribution in bovine enamel. Results: For the first time, the atomic-level composition and clustering of major constituents and impurities within bovine enamel were determined and imaged. We discovered that the chemical composition of bovine enamel is spatially inhomogeneous at the atomic scale. The average bulk Ca/P ratio, ~1.4, was in agreement with previously reported literature values from alternative conventional methods. When assessed locally at the atomic scale, the Ca/P ratio varied between 1.1 and 2.03. We also discovered that the Mg impurities were significantly segregated throughout the enamel, and such clustering influenced the variation of Ca/P ratios. The increase in Mg concentrations, near the Mg clusters, correlated with increased Ca and decreased P concentrations. Conclusion: In conclusion, the presented findings of variability in local composition should be taken into account when interpreting dental research results from bovine enamel.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

High-fidelity imaging of a band insulator in a three-dimensional optical lattice clock

Here, we report on the observation of a high-density, band insulating state in a three-dimensional optical lattice clock. Filled with a nuclear-spin-polarized degenerate Fermi gas of 87 Sr, the three-dimensional (3D) lattice has one atom per site in the ground motional state, thus guarding against frequency shifts due to contact interactions. At this high density where the average distance between atoms is comparable to the probe wavelength, conventional imaging techniques at saturation intensity suffer from large systematic errors. To spatially probe frequency shifts in the clock and measure thermodynamic properties of this system, accurate imaging techniques at high optical depths are required. Using a combination of highly saturated fluorescence and absorption imaging, we confirm the density distribution in our 3D optical lattice in agreement with a single spin band insulating state. Combining our clock platform with this high filling fraction opens the door to studying new classes of long-lived, many-body states arising from dipolar interactions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Atomic structural mechanism for ferroelectric-antiferroelectric transformation in perovskite NaNbO 3

Sodium niobate (NaNbO 3 or NN) is described as “the most complex perovskite system,” which exhibits transitions between, as well as coexistence of, several ferroelectrics (FE) and antiferroelectric (AFE) phases at different temperatures. Recently, solid solutions of NN with stabilized AFE phases(s) have gained attention for energy-related applications, such as high-density energy storage and electrocaloric cooling. A better understanding of the atomic mechanisms responsible for AFE/FE phase transitions in NaNbO 3 can enable a more rational design of its solid-solution systems with tunable functional properties. In this work, we have investigated changes in the average and local atomic structure of NN using a combination of x-ray/neutron diffraction and neutron pair-distribution function (PDF) analyses. The Rietveld refinement of the x-ray/neutron-diffraction patterns indicates a coexistence of the FE Q (P2 1 ma) and AFE P (Pbma) phases in the temperature range of 300 K ≤ T ≤ 615K, while PDF analysis indicated that the local structure (r < 8Å) is better described by a P2 1 ma symmetry. Above 615 K, the average structure transitions to an AFE R phase (Pmmn or Pnma), while PDF analysis shows an increased disordering of the octahedral distortions and Na displacements at the local scale. These results indicate that the average P/Q/R phase transitions in NN can be described as a result of complex ordering of distorted octahedral tilts at the nanoscale and off-centered displacements of the Na atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Energy-efficient, Large-scale Molecular Dynamics Simulations via Hardware- and Algorithm-level Optimization

This work aims to develop a framework for energy-efficient computing that will enable molecular dynamics (MD) simulations of large-scale phenomena with atomic precision and simultaneously remove computational bottlenecks limiting the speed of MD simulations. We seek to implement such an approach through the development of surrogate models for the interatomic force calculation combined with the use of mixed numerical precision formats. For a model system of neutral atoms (only pairwise interactions), significant force calculation efficiency improvements were achieved, without detrimental effects on atomic structures or average energies, using single precision, by developing a surrogate model (deep neural network), and by quantizing this surrogate model. For a model system of charged atoms, the reciprocal-space calculation of electrostatic interactions was identified as the main bottleneck, and the development of a surrogate model should be pursued to achieve an estimated one-order-of-magnitude additional speedup.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1993

An ensemble pulsar time

Millisecond pulsars are galactic objects that exhibit a very stable spinning period. Several tens of these celestial clocks have now been discovered, which opens the possibility that an average time scale may be deduced through a long-term stability algorithm. Such an ensemble average makes it possible to reduce the level of the instabilities originating from the pulsars or from other sources of noise, which are unknown but independent. The basis for such an algorithm is presented and applied to real pulsar data. It is shown that pulsar time could shortly become more stable than the present atomic time, for averaging times of a few years. Pulsar time can also be used as a flywheel to maintain the accuracy of atomic time in case of temporary failure of the primary standards, or to transfer the improved accuracy of future standards back to the present.

Petit, Gerard↗
DOE OSTI2022

Functional CeO x nanoglues for robust atomically dispersed catalysts

Single-atom catalysts make exceptionally efficient use of expensive noble metals and can bring out unique properties. However, applications are usually compromised by limited catalyst stability, which is due to sintering. Although sintering can be suppressed by anchoring the metal atoms to oxide supports, strong metal–oxygen interactions often leave too few metal sites available for reactant binding and catalysis, and when exposed to reducing conditions at sufficiently high temperatures, even oxide-anchored single-atom catalysts eventually sinter. Here we show that the beneficial effects of anchoring can be enhanced by confining the atomically dispersed metal atoms on oxide nanoclusters or ‘nanoglues’, which themselves are dispersed and immobilized on a robust, high-surface-area support. We demonstrate the strategy by grafting isolated and defective CeO x nanoglue islands onto high-surface-area SiO 2 ; the nanoglue islands then each host on average one Pt atom. Further, we find that the Pt atoms remain dispersed under both oxidizing and reducing environments at high temperatures, and that the activated catalyst exhibits markedly increased activity for CO oxidation. We attribute the improved stability under reducing conditions to the support structure and the much stronger affinity of Pt atoms for CeO x than for SiO 2 , which ensures the Pt atoms can move but remain confined to their respective nanoglue islands. The strategy of using functional nanoglues to confine atomically dispersed metals and simultaneously enhance their reactivity is general, and we anticipate that it will take single-atom catalysts a step closer to practical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗