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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 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

HOCCO versus OCCO: Comparative spectroscopy of the radical and diradical reactive intermediates

We present a photoelectron imaging study of three glyoxal derivatives: the ethylenedione anion (OCCO{sup −}), ethynediolide (HOCCO{sup −}), and glyoxalide (OHCCO{sup −}). These anions provide access to the corresponding neutral reactive intermediates: the OCCO diradical and the HOCCO and OHCCO radicals. Contrasting the straightforward deprotonation pathway in the reaction of O{sup −} with glyoxal (OHCCHO), which is expected to yield glyoxalide (OHCCO{sup −}), OHCCO{sup −} is shown to be a minor product, with HOCCO{sup −} being the dominant observed isomer of the m/z = 57 anion. In the HOCCO/OHCCO anion photoelectron spectrum, we identify several electronic states of this radical system and determine the adiabatic electron affinity of HOCCO as 1.763(6) eV. This result is compared to the corresponding 1.936(8) eV value for ethylenedione (OCCO), reported in our recent study of this transient diradical [A. R. Dixon, T. Xue, and A. Sanov, Angew. Chem., Int. Ed. 54, 8764–8767 (2015)]. Based on the comparison of the HOCCO{sup −}/OHCCO{sup −} and OCCO{sup −} photoelectron spectra, we discuss the contrasting effects of the hydrogen connected to the carbon framework or the terminal oxygen in OCCO.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Comparative studies of efficiency droop in polar and non-polar InGaN quantum wells

We report on a comparative study of efficiency droop in polar and non-polar InGaN quantum well structures at T = 10 K. To ensure that the experiments were carried out with identical carrier densities for any particular excitation power density, we used laser pulses of duration ∼100 fs at a repetition rate of 400 kHz. For both types of structures, efficiency droop was observed to occur for carrier densities of above 7 × 10{sup 11 }cm{sup −2 }pulse{sup −1} per quantum well; also both structures exhibited similar spectral broadening in the droop regime. These results show that efficiency droop is intrinsic in InGaN quantum wells, whether polar or non-polar, and is a function, specifically, of carrier density.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

A comparative study of LaBr{sub 3}(Ce{sup 3+}) and CeBr{sub 3} based gamma-ray spectrometers for planetary remote sensing applications

The recent availability of large volume cerium bromide crystals raises the possibility of substantially improving gamma-ray spectrometer limiting flux sensitivities over current systems based on the lanthanum tri-halides, e.g., lanthanum bromide and lanthanum chloride, especially for remote sensing, low-level counting applications or any type of measurement characterized by poor signal to noise ratios. The Russian Space Research Institute has developed and manufactured a highly sensitive gamma-ray spectrometer for remote sensing observations of the planet Mercury from the Mercury Polar Orbiter (MPO), which forms part of ESA’s BepiColombo mission. The Flight Model (FM) gamma-ray spectrometer is based on a 3-in. single crystal of LaBr{sub 3}(Ce{sup 3+}) produced in a separate crystal development programme specifically for this mission. During the spectrometers development, manufacturing, and qualification phases, large crystals of CeBr{sub 3} became available in a subsequent phase of the same crystal development programme. Consequently, the Flight Spare Model (FSM) gamma-ray spectrometer was retrofitted with a 3-in. CeBr{sub 3} crystal and qualified for space. Except for the crystals, the two systems are essentially identical. In this paper, we report on a comparative assessment of the two systems, in terms of their respective spectral properties, as well as their suitability for use in planetary mission with respect to radiation tolerance and their propensity for activation. We also contrast their performance with a Ge detector representative of that flown on MESSENGER and show that: (a) both LaBr{sub 3}(Ce{sup 3+}) and CeBr{sub 3} provide superior detection systems over HPGe in the context of minimally resourced spacecraft and (b) CeBr{sub 3} is a more attractive system than LaBr{sub 3}(Ce{sup 3+}) in terms of sensitivities at lower gamma fluxes. Based on the tests, the FM has now been replaced by the FSM on the BepiColombo spacecraft. Thus, CeBr{sub 3} now forms the central gamma-ray detection element on the MPO spacecraft.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Unsteady fluid flow in a slightly curved pipe: A comparative study of a matched asymptotic expansions solution with a single analytical solution

The present work is motivated by the fact that blood flow in the aorta and the main arteries is governed by large finite values of the Womersley number α and for such values of α there is not any analytical solution in the literature. The existing numerical solutions, although accurate, give limited information about the factors that affect the flow, whereas an analytical approach has an advantage in that it can provide physical insight to the flow mechanism. Having this in mind, we seek analytical solution to the equations of the fluid flow driven by a sinusoidal pressure gradient in a slightly curved pipe of circular cross section when the Womersley number varies from small finite to infinite values. Initially the equations of motion are expanded in terms of the curvature ratio δ and the resulting linearized equations are solved analytically in two ways. In the first, we match the solution for the main core to that for the Stokes boundary layer. This solution is valid for very large values of α. In the second, we derive a straightforward single solution valid to the entire flow region and for 8 ≤ α < ∞, a range which includes the values of α that refer to the physiological flows. Each solution contains expressions for the axial velocity, the stream function, and the wall stresses and is compared to the analogous forms presented in other studies. The two solutions give identical results to each other regarding the axial flow but differ in the secondary flow and the circumferential wall stress, due to the approximations employed in the matched asymptotic expansion process. The results on the stream function from the second solution are in agreement with analogous results from other numerical solutions. The second solution predicts that the atherosclerotic plaques may develop in any location around the cross section of the aortic wall unlike to the prescribed locations predicted by the first solution. In addition, it gives circumferential wall stresses augmented by approximately 100% with respect to the matched asymptotic expansions, a factor that may contribute jointly with other pathological factors to the faster aging of the arterial system and the possible malfunction of the aorta.

42 ENGINEERING↗
DOE OSTI2018

Comparative study of active plasma lenses in high-quality electron accelerator transport lines

Electrically discharged active plasma lenses (APLs) are actively pursued in compact high-brightness plasma-based accelerators due to their high-gradient, tunable, and radially symmetric focusing properties. In this paper, the APL is experimentally compared with a conventional quadrupole triplet, highlighting the favorable reduction in the energy dependence (chromaticity) in the transport line. Through transport simulations, it is explored how the non-uniform radial discharge current distribution leads to beam-integrated emittance degradation and a charge density reduction at focus. However, positioning an aperture at the APL entrance will significantly reduce emittance degradation without additional loss of charge in the high-quality core of the beam. An analytical model is presented that estimates the emittance degradation from a short beam driving a longitudinally varying wakefield in the APL. Finally, optimizing laser plasma accelerator operation is discussed where emittance degradation from the non-uniform discharge current (favoring small beams inside the APL) and wakefield effects (favoring larger beam sizes) is minimized.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Comparative microscopic dynamics in a room-temperature ionic liquid confined in carbon pores characterized by reversible and irreversible ion immobilization

In search for the origin of irreversible ion immobilization under applied electric potential recently reported for a prototypical room-temperature ionic liquid electrolyte, [emim][Tf 2 N], confined in 1.5 nm carbon pores, here we compare the microscopic dynamics of cations in [emim][Tf 2 N] in the 1.5 nm and 6.7 nm carbon pores; in the latter, ion immobilization under applied electric potential is reversible. Using quasielastic neutron scattering, we find that the cation translational diffusivity is reasonably well defined on at least a nanometer length scale in the 6.7 nm pores, but not the 1.5 nm pores. Severely impeded microscopic dynamics of the confined electrolyte may be one of the factors differentiating the 1.5 nm pores from their larger counterparts and contributing to the irreversible immobilization of ions under applied electric potential.

Mamontov, Eugene↗
DOE OSTI2019

Comparing the anomalous Hall effect and the magneto-optical Kerr effect through antiferromagnetic phase transitions in Mn 3 Sn

In the non-collinear antiferromagnet Mn 3 Sn, we compare simultaneous measurements of the anomalous Hall effect (AHE) and the magneto-optical Kerr effect (MOKE) through two magnetic phase transitions: the high-temperature paramagnetic/antiferromagnetic (AF) phase transition at the Néel temperature ( T N ≈ 420 K) and a lower-temperature incommensurate magnetic ordering at T 1 ≈ 270 K. While both the AHE and MOKE are sensitive to the same underlying symmetries of the AF non-collinear spin order, we find that the transition temperatures measured by these two techniques unexpectedly differ by approximately 10 K. Moreover, the applied magnetic field at which the AF order reverses is significantly larger when measured by MOKE than when measured by AHE. Furthermore these results point to a difference between the bulk and surface magnetic properties of Mn 3 Sn.

36 MATERIALS SCIENCE↗
DOE OSTI2019

BOUT++ nonlinear simulation for a comparative study with the measured 2D ELM structures in the KSTAR H-mode plasma

Here, time-dependent nonlinear simulation using the BOUT++ 3-field model is performed for a study of edge localized mode (ELM) dynamics in KSTAR H-mode plasmas. The simulated results of the ELM evolution are directly compared with the 2D ELM structures, measured by electron cyclotron emission imaging systems, from the initial growth to crash phase. The simulation results are qualitatively in good agreement with the observations. Specifically, it is notable in simulation and experiment that higher-n modes in a quasi-steady state phase evolve into lower-n modes close to the ELM-crash in time. It indicates that lower-n modes may be responsible for the onset of the crash. A postanalysis confirms that nonlinear mode coupling between toroidal harmonics may drive the lower-n mode.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Microstructural investigation of PBX 9501: Comparing wet slurry and resonant acoustic mixing techniques

The microstructure of a high explosive (HE) material directly influences the reactive behavior under a variety of insults. Furthermore, the preparation method of polymer-bonded explosives (PBX), as well as the constituent material particle size distribution and consolidation parameters, will dominate the microstructural features that are observed. Here, we compare batches of PBX 9501 prepared by the typical wet slurry process and those prepared by resonant acoustic mixing. The “prills” produced by the wet slurry process leads to an inherently different microstructure than the coated powder produced by resonant acoustic mixing. Additionally, we observed that the conditions required to consolidate (press) the material to the nominal PBX 9501 density varied depending on the preparation technique, which also dictates the observed binder distribution. Furthermore, X-ray microcomputed tomography and ultra-small-angle X-ray scattering analyses revealed distinct differences in the void structure and distribution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Ultrafast x-ray and electron scattering of free molecules: A comparative evaluation

Resolving gas phase molecular motions with simultaneous spatial and temporal resolution is rapidly coming within the reach of x-ray Free Electron Lasers (XFELs) and Mega-electron-Volt (MeV) electron beams. These two methods enable scattering experiments that have yielded fascinating new results, and while both are important methods for determining transient molecular structures in photochemical reactions, it is important to understand their relative merits. In the present study, we evaluate the respective scattering cross sections of the two methods and simulate their ability to determine excited state molecular structures in light of currently existing XFEL and MeV source parameters. Using the example of optically excited N-methyl morpholine and simulating the scattering patterns with shot noise, we find that the currently achievable signals are superior with x-ray scattering for equal samples and on a per-shot basis and that x-ray scattering requires fewer detected signal counts for an equal fidelity structure determination. Importantly, within the independent atom model, excellent structure determinations can be achieved for scattering vectors only to about 5 Å−1, leaving larger scattering vector ranges for investigating vibrational motions and wavepackets. Electron scattering has a comparatively higher sensitivity toward hydrogen atoms, which may point to applications where electron scattering is inherently the preferred choice, provided that excellent signals can be achieved at large scattering angles that are currently difficult to access.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Comparing GGA, GGA+ U , and meta-GGA functionals for redox-dependent binding at open metal sites in metal–organic frameworks

Metal–organic frameworks (MOFs) with open metal sites have been widely investigated for the selective adsorption of small molecules via redox mechanisms where charge transfer can take place between the binding site and the adsorbate of interest. Quantum-chemical screening methods based on density functional theory have emerged as a promising route to accelerate the discovery of MOFs with enhanced binding affinities toward various adsorbates. However, the success of this approach is linked to the accuracy of the underlying density functional approximations (DFAs). In this work, we compare commonly used generalized gradient approximation (GGA), GGA+U, and meta-GGA exchange-correlation functionals in modeling redox-dependent binding at open metal sites in MOFs using O 2 and N 2 as representative small molecules. We find that the self-interaction error inherent to the widely used Perdew, Burke, and Ernzerhof (PBE) GGA predicts metal sites that are artificially redox-active, as evidenced by their strong binding affinities, short metal–adsorbate bond distances, and large degree of charge transfer. The incorporation of metal-specific, empirical Hubbard U corrections based on the transition metal oxide literature systematically reduces the redox activity of the open metal sites, often improving agreement with experiment. Additionally, the binding behavior shifts from strong chemisorption to weaker physisorption as a function of U. The M06-L meta-GGA typically predicts binding energies between those of PBE-D3(BJ) and PBE-D3(BJ)+U when using empirically derived U values from the transition metal oxide literature. Despite the strong sensitivity of the binding affinities toward a given DFA, the GGA, GGA+U, and meta-GGA approaches often yield the same qualitative trends and structure–property relationships.

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

Reduced-model scrape-off layer turbulence (nSOLT) simulations comparing three fueling scenarios

The 2D scrape-off-layer turbulence code (nSOLT) includes 1D Boltzmann neutral–plasma interactions, a model of divertor recycling (introduced here), and a fixed source of plasma concentrated at the core-side boundary. Three fueling methods are considered herein: (1) neutral injection in the far-SOL is accomplished by specifying the density of Franck–Condon distributed neutrals streaming in from the boundary. (2) Divertor recycling is modeled by injecting a fraction of the particle parallel flux in the scrape-off layer (SOL) back into the edge region as a source of plasma. (3) A constant source fuels the edge plasma from the core-side boundary to model pellet injection. For machine parameters (B, R m , and L // ) illustrative of the MAST-U device, and for a deuterium plasma, turbulent equilibria are obtained that share the same plasma fueling rate for each of the three fueling methods, with only one of the sources on in each case. In the presence of self-consistent turbulence, quasi-steady plasma and neutral (deuterium) profiles, fueling efficiencies, SOL transparencies, and heat flux widths are compared. Characteristics of the turbulent fluctuations, including skewness, cross-phases, and power spectra, are described. The calculated fueling efficiencies, SOL transparencies to neutral penetration, and many of the turbulent properties are remarkably similar for all three fueling methods despite significant differences in the plasma profiles. The nonlinear states of the three cases are dominated by separatrix-spanning vortex cells that control particle and heat losses into the SOL.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Polariton relaxation under vibrational strong coupling: Comparing cavity molecular dynamics simulations against Fermi’s golden rule rate

Under vibrational strong coupling (VSC), the formation of molecular polaritons may significantly modify the photo-induced or thermal properties of molecules. In an effort to understand these intriguing modifications, both experimental and theoretical studies have focused on the ultrafast dynamics of vibrational polaritons. Here, following our recent work [Li et al., J. Chem. Phys. 154, 094124 (2021)], we systematically study the mechanism of polariton relaxation for liquid CO 2 under a weak external pumping. Classical cavity molecular dynamics (CavMD) simulations confirm that polariton relaxation results from the combined effects of (i) cavity loss through the photonic component and (ii) dephasing of the bright-mode component to vibrational dark modes as mediated by intermolecular interactions. The latter polaritonic dephasing rate is proportional to the product of the weight of the bright mode in the polariton wave function and the spectral overlap between the polariton and dark modes. Both these factors are sensitive to parameters such as the Rabi splitting and cavity mode detuning. Compared to a Fermi’s golden rule calculation based on a tight-binding harmonic model, CavMD yields a similar parameter dependence for the upper polariton relaxation lifetime but sometimes a modest disagreement for the lower polariton. We suggest that this disagreement results from polariton-enhanced molecular nonlinear absorption due to molecular anharmonicity, which is not included in our analytical model. Finally, we also summarize recent progress on probing nonreactive VSC dynamics with CavMD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Comparing correlation components and approximations in Hartree–Fock and Kohn–Sham theories via an analytical test case study

The asymmetric Hubbard dimer is a model that allows for explicit expressions of the Hartree–Fock (HF) and Kohn–Sham (KS) states as analytical functions of the external potential, Δv, and of the interaction strength, U. We use this unique circumstance to establish a rigorous comparison between the individual contributions to the correlation energies stemming from the two theories in the {U, Δv} parameter space. Within this analysis of the Hubbard dimer, we observe a change in the sign of the HF kinetic correlation energy, compare the indirect repulsion energies, and derive an expression for the “traditional” correlation energy, i.e., the one that corrects the HF estimate, in a pure site-occupation function theory spirit [Eq. (45)]. Next, we test the performances of the Liu–Burke and the Seidl–Perdew–Levy functionals, which model the correlation energy based on its weak- and strong-interaction limit expansions and can be used for both the traditional and the KS correlation energies. Further, our results show that, in the Hubbard dimer setting, they typically work better for the HF reference, despite having been originally devised for KS. These conclusions are somewhat in line with prior assessments of these functionals on various chemical datasets. However, the Hubbard dimer model allows us to show the extent of the error that may occur in using the strong-interaction ingredient for the KS reference in place of the one for the HF reference, as has been carried out in most of the prior assessments.

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

Comparing the kinetics of ionized and neutral atoms from single and multi-element laser-produced plasmas

In this work, kinetics of ion and neutral atom emission features were compared for nanosecond laser-produced plasmas generated from several metal targets (i.e., Al, Ti, Zr, Nb, Ta) and an alloy containing all of these as principal alloying elements. Plasmas were produced by focusing 6 ns, 1064 nm pulses from an Nd:YAG laser on the targets of interest in a vacuum. A Faraday cup was used for collecting ion temporal features while spatially and temporally resolved emission spectroscopy was used for measuring the optical time of flight of various neutral atomic transitions. Our results highlight that most probable ion and atom velocities decay with increasing atomic mass. Trends for ions from the alloy target represent a weighted average where all ions contribute. For both ions and atoms, velocities decrease with increasing heat of vaporization and melting temperature, consistent with the thermal mechanisms that contribute to nanosecond laser ablation. Kinetic energies for neutral atoms from pure metal targets have some variability with atomic mass, whereas kinetic energies for atoms from the alloy target are more similar. These more similar kinetic energies observed for neutral atoms in the multi-element plasma may be attributed to collisions between species from all elements in the Knudsen layer.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Comparing the influence of cation order and composition in simulated Zn(Sn, Ge)N 2 on structure, elastic moduli, and polarization for solid state lighting

Alloying and site ordering play complementary roles in dictating a material’s properties. However, deconvolving the impacts of these separate phenomena can be challenging. In this work, we simulate structures of Zn(Sn,Ge)N 2 with varied Sn content and site ordering to determine the impacts of order and composition on structural and electronic properties. We assess the formation enthalpy, lattice parameters, elastic constants, spontaneous polarization, and piezoelectric coefficients. In mostly disordered structures (order parameters ranging from 0.2 to 0.4), the formation enthalpy exhibits local extrema as a function of the order parameter, deviating from the more linear trends seen in both fully disordered and fully ordered systems. This anomalous deviation from the otherwise linear trend in formation enthalpy with order manifests in each of the other properties calculated. This range of order parameters of interest may be caused by a transition in the ordering of the quaternary material similar to phase changes seen in ternary compounds but stretched over a region inclduing 20% of the order parameter range. Most parameters calculated are more sensitive to order than to composition in the limited composition range tested; however, the lattice parameter c, piezoelectric coefficient e 33 , and elastic moduli C 12 , C 13 , and C 23 are more sensitive to composition. Of the properties compared, the piezoelectric coefficients are influenced most significantly by changes in both the composition and order parameter. Lattice parameters undergo the smallest changes with order and composition, but these small differences appear to impart large trends in the other properties. Better understanding the effects of disorder and group IV alloying in Zn(Sn,Ge)N 2 allows for more accurate modeling of characteristics of this material system for solid state lighting and other applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

The XPS of Azines: A Comparative Study

A detailed analysis is presented of the X-ray Photoelectron Spectroscopy, XPS, of thin films of three Azines: Pyrazine, Pyridine and Pyrimidine. This includes not only the binding energies of the various core ionizations but also their intensities. A major focus is to compare our theoretical predictions with our measured XPS for N(1s) and C(1s) as a basis for assigning the features and for justifying the broadening parameters that must be applied to the theoretical results. The C(1s) XPS of Pyridine and Pyrimidine are significantly broadened because of unresolved XPS for their inequivalent C atoms. The extent of the binding energy, BE, shifts and the XPS intensities for the unique C atoms, which are responsible for this broadening, are obtained from the theory. The additional broadening parameters to be applied to the theory to enable comparison with measured XPS are discussed in terms of lifetime broadening, experimental resolution, and BE shifts in different layers of the thin film. A novel feature of our analysis is that it is necessary to invoke surface core level shifts to explain and to justify the broadenings needed to apply to the theoretical results to have a complete comparison with the measured XPS. The results presented have general value for extracting chemical and physical information from XPS.

Bagus, Paul↗