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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Generalized theory of diffusion based on kinetic theory

Here, we propose to use spin hydrodynamics, a two-fluid model of spin propagation, as a generalization of the diffusion equation. We show that in the dense limit spin hydrodynamics reduces to Fick's law and the diffusion equation. In the opposite limit spin hydrodynamics is equivalent to a collisionless Boltzmann treatment of spin propagation. Spin hydrodynamics avoids unphysical effects that arise when the diffusion equation is used to describe to a strongly interacting gas with a dilute corona. We apply spin hydrodynamics to the problem of spin diffusion in a trapped atomic gas. We find that the observed spin relaxation rate in the high-temperature limit [Sommer et al., Nature (London) 472, 201 (2011)] is consistent with the diffusion constant predicted by kinetic theory.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Spatially coherent high-order harmonics generated at optimal high gas pressure with high-intensity one- or two-color laser pulses

Here, we investigate the gas-pressure dependence of macroscopic harmonic spectra generated in a high-ionization medium using intense 800-nm laser pulses. The harmonics obtained at the optimal pressure show good spatial coherence with small divergence (less than 2 mrad) in the far field. By analyzing the evolution of the laser's electric field as it propagates, we find that dynamic phase matching conditions are fulfilled in the second half of the gas cell and that harmonic yields do not depend on the position of the gas cell with respect to the focusing position. We also demonstrate that harmonic yields at the optimal pressure can be further enhanced by increasing input laser energy or by adding a few percent of second or third harmonic to the fundamental.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Macroscopic scaling of high-order harmonics generated by two-color optimized waveforms in a hollow waveguide

We present the macroscopic scaling of high harmonics generated by two-color laser pulses interacting with Ne gas in a hollow waveguide. We demonstrate that the divergence of harmonics is inversely proportional to the waveguide radius and harmonic yields are proportional to the square of the waveguide radius when the gas pressure and waveguide length are chosen to meet the phase-matching condition. We also show that harmonic yields are inversely proportional to the ionization level of the optimized two-color waveform with proper gas pressure if waveguide radius and length are fixed. These scaling relations would help experimentalists find phase-matching conditions to efficiently generate tabletop high-flux coherent soft x rays for applications.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Development of formalisms based on locally coupled open subsystems for calculations in molecular electronic structure and dynamics

Quantum embedding theories model a collection of interacting molecules as a set of subsystems, where each can be treated with a particular electronic structure method (wave function or density functional theory, for example); these theories can lead to computationally efficient and accurate algorithms. Motivated by challenges in the field, we previously described a formalism (that models two subsystems), which we call “locally coupled open subsystems” (LCOS), for the computation of ground-state energies, fractional electron-occupation numbers of the subsystems, and the size-consistent limit of subsystem dissociation. In this work we present the full (nonrelativistic) LCOS theory and the following extensions of our previous work: (i) the framework to study systems composed of multiple subsystems and a procedure to spin-adapt the auxiliary wave function that describes the partitioned system, so that its spin state matches that of the real system of interest; (ii) potential functionals and ideas to employ machine learning for the computation of ground-state densities and energies; (iii) formulation of two LCOS ground-state approaches where the fragments are assigned Kohn-Sham wave functions; and (iv) a time-dependent (TD) extension of these two ground-state formalisms in which the state of the subsystems evolves according to a unitary propagation; from this evolution we can extract TD electron populations of the fragments, for instance. We also discuss potential applications of the TD LCOS theory to linear photoabsorption and Raman spectroscopy. As a result, the developments presented in this work can lead to ground-state and TD electronic structure calculations where the computational scaling can be controlled, depending on the level of theory and the accuracy desired to model each one of the subsystems and their coupling.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Laser and microwave spectroscopy of even-parity Rydberg states of neutral ytterbium and multichannel-quantum-defect-theory analysis

Measurements of high-lying even-parity 6sns 1 S 0 and 6snd 1,3 D 2 levels of neutral 174 Yb are presented in this paper. Spectroscopy is performed with a two-step laser excitation from the ground state 4f 14 6s 21 S 0 , and the Rydberg levels are detected by using the field ionization method. Additional two-photon microwave spectroscopy is used to improve the relative energy accuracy where possible. The spectroscopic measurements are complemented by a multichannel-quantum-defect-theory (MQDT) analysis for the J = 0 and the two-coupled J = 2 even-parity series. Here, we compare our results with the previous analysis of Aymar, Débarre, and Robaux and analyze the observed differences. From the MQDT models, a revised value for the first ionization limit I 6s = 50443.07041 (25) cm –1 is proposed for 174 Yb.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Universal temperature dependence of the ion-neutral-neutral three-body recombination rate

A classical approach based on hyperspherical coordinates is used to derive a first-principles formulation of the the ion-neutral-neutral three-body recombination rate, A + + A + A → A 2 + + A, in terms of the mass of the atom and its polarizability. The robustness and predictive power of our approach have been checked in comparison with experimental data of rare gas three-body recombination as well as previous theoretical frameworks, which need one or two atom-dependent fitting parameters. Furthermore, our approach is general and applicable to any ion-atom-atom system.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Oracles for Gauss's law on digital quantum computers

Formulating a lattice gauge theory using only physical degrees of freedom generically leads to nonlocal interactions. A local Hamiltonian is desirable for quantum simulation, and this is possible by treating the Hilbert space as a subspace of a much larger Hilbert space in which Gauss's law is not automatic. Digital quantum simulations of this local formulation will wander into unphysical sectors due to errors from Trotterization or from quantum noise. In this work, oracles are constructed that use local Gauss law constraints to projectively distinguish physical and unphysical wave functions in Abelian lattice gauge theories. Such oracles can be used to detect errors that break Gauss's law.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Advanced Diagnostics for High Pressure Spray Combustion.

The development of accurate predictive engine simulations requires experimental data to both inform and validate the models, but very limited information is presently available about the chemical structure of high pressure spray flames under engine- relevant conditions. Probing such flames for chemical information using non- intrusive optical methods or intrusive sampling techniques, however, is challenging because of the physical and optical harshness of the environment. This work details two new diagnostics that have been developed and deployed to obtain quantitative species concentrations and soot volume fractions from a high-pressure combusting spray. A high-speed, high-pressure sampling system was developed to extract gaseous species (including soot precursor species) from within the flame for offline analysis by time-of-flight mass spectrometry. A high-speed multi-wavelength optical extinction diagnostic was also developed to quantify transient and quasi-steady soot processes. High-pressure sampling and offline characterization of gas-phase species formed following the pre-burn event was accomplished as well as characterization of gas-phase species present in the lift-off region of a high-pressure n-dodecane spray flame. For the initial samples discussed in this work several species were identified, including polycyclic aromatic hydrocarbons (PAH); however, quantitative mole fractions were not determined. Nevertheless, the diagnostic developed here does have this capability. Quantitative, time-resolved measurements of soot extinction were also accomplished and the novel use of multiple incident wavelengths proved valuable toward characterizing changes in soot optical properties within different regions of the spray flame.

Skeen, Scott A.↗
NASA NTRS1993

Micrometeoroid/space debris effects on materials

The Long Duration Exposure Facility (LDEF) micrometeoroid/space debris impact data has been reduced in terms that are convenient for evaluating the overall quantitative effect on material properties. Impact crater flux has been evaluated as a function of angle from velocity vector and as a function of crater size. This data is combined with spall data from flight and ground testing to calculate effective solar absorption and emittance values versus time. Results indicate that the surface damage from micrometeoroid/space debris does not significantly affect the overall surface optical thermal physical properties. Of course the local damage around impact craters radically alter optical properties. Damage to composites and solar cells on an overall basis was minimal.

Zwiener, James M.↗
NASA NTRS2012

Charging of Individual Micron-Size Interstellar/Planetary Dust Grains by Secondary Electron Emissions

Dust grains in various astrophysical environments are generally charged electrostatically by photoelectric emissions with UV/X-ray radiation, as well as by electron/ion impact. Knowledge of physical and optical properties of individual dust grains is required for understanding of the physical and dynamical processes in space environments and the role of dust in formation of stellar and planetary systems. In this paper, we discuss experimental results on dust charging by electron impact, where low energy electrons are scattered or stick to the dust grains, thereby charging the dust grains negatively, and at sufficiently high energies the incident electrons penetrate the grain leading to excitation and emission of electrons referred to as secondary electron emission (SEE). Currently, very limited experimental data are available for charging of individual micron-size dust grains, particularly by low energy electron impact. Available theoretical models based on the Sternglass equation (Sternglass, 1954) are applicable for neutral, planar, and bulk surfaces only. However, charging properties of individual micron-size dust grains are expected to be different from the values measured on bulk materials. Our recent experimental results on individual, positively charged, micron-size lunar dust grains levitated in an electrodynamic balance facility (at NASA-MSFC) indicate that the SEE by electron impact is a complex process. The electron impact may lead to charging or discharging of dust grains depending upon the grain size, surface potential, electron energy, electron flux, grain composition, and configuration (e.g. Abbas et al, 2010). Here we discuss the complex nature of SEE charging properties of individual micron-size lunar dust grains and silica microspheres.

Tankosic, D.↗
NASA NTRS2012

Laboratory Studies of Charging Properties of Dust Grains in Astrophysical/Planetary Environments

Dust grains in various astrophysical environments are generally charged electrostatically by photoelectric emissions with UV/X-ray radiation, as well as by electron/ion impact. Knowledge of physical and optical properties of individual dust grains is required for understanding of the physical and dynamical processes in space environments and the role of dust in formation of stellar and planetary systems. In this paper we focus on charging of individual micron/submicron dust grains by processes that include: (a) UV photoelectric emissions involving incident photon energies higher than the work function of the material and b) electron impact, where low energy electrons are scattered or stick to the dust grains, thereby charging the dust grains negatively, and at sufficiently high energies the incident electrons penetrate the grain leading to excitation and emission of electrons referred to as secondary electron emission (SEE). It is well accepted that the charging properties of individual micron/submicron size dust grains are expected to be substantially different from the bulk materials. However, no viable models for calculation of the charging properties of individual micron size dust grains are available at the present time. Therefore, the photoelectric yields, and secondary electron emission yields of micron-size dust grains have to be obtained by experimental methods. Currently, very limited experimental data are available for charging of individual micron-size dust grains. Our experimental results, obtained on individual, micron-size dust grains levitated in an electrodynamic balance facility (at NASA-MSFC), show that: (1) The measured photoelectric yields are substantially higher than the bulk values given in the literature and indicate a particle size dependence with larger particles having order-of-magnitude higher values than for submicron-size grains; (2) dust charging by low energy electron impact is a complex process. Also, our measurements indicate that the electron impact may lead to charging or discharging of dust grains depending upon the grain size, surface potential, electron energy, electron flux, grain composition, and configuration (e.g. Abbas et al, 2010). Laboratory measurements on charging of analogs of the interstellar dust as well as Apollo 11 dust grains conducted at the NASA-MSFC Dusty Plasma Lab. are presented here

Tankosic, D.↗
DOE OSTI2016

Physical and absorption properties of titanium nanoparticles incorporated into zinc magnesium phosphate glass

We report the influences of Titania (TiO{sub 2}) nanoparticles (NPs) on the physical and optical properties of melt quench synthesized zinc magnesium phosphate glasses. Five glass samples with composition (42 − x)P{sub 2}O{sub 5}–50ZnO–8MgO–xTiO{sub 2}, where x = 0, 1, 2, 3, 4 mol% are prepared and characterized. XRD pattern verified the amorphous nature of all samples. TEM images manifested the growth of Ti NPs of average size ≈ 5.78 nm. TiO{sub 2} NP concentration dependent variation in the physical properties including glass density, molar volume, molar refractivity, electronic polarizability and ionic packing density are determined. The values of glass refractive indices, density and ionic packing density are increased with the increase of TiO{sub 2} NP contents. Conversely, the Urbach energy, direct and indirect optical band gap are found to decrease with the increase of TiO{sub 2} NP concentration. These glass compositions may be potential for various solid state devices including laser. - Highlights: • TiO{sub 2} NP embedded self-cleaning phosphate glass are synthesized for the first time. • Well dispersed and uniform sized TiO{sub 2} NPs are grown. • Absorption spectra revealed prominent peak in the UV region. • TiO{sub 2} NPs strongly influenced the physical and absorption features of synthesized glasses. • The effects of TiO{sub 2} NPs on the physical and optical properties of these glasses are determined.

36 MATERIALS SCIENCE↗
DOE OSTI2018

X-ray spectrometer throughput model for (selected) flat Bragg crystal spectrometers on laser plasma facilities

At large laser faculties, such as OMEGA and the National Ignition Facility (NIF), x-ray spectrometers are provided by the facility to diagnose plasma conditions or monitor backlighters. Often the calibration of these spectrometers is unknown or out of date. In response to this situation, we present a simple ray trace method to calibrate flat crystal spectrometers using only basic information regarding the optical design of the spectrometer. This model is then used to output photometric throughput estimates, dispersion, solid angle, and spectral resolution estimates. This model is applied to the mono angle crystal spectrometer and Super Snout I at the NIF and the X-Ray Spectrometer at the OMEGA laser facility

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Separability of H 2 O molecular potential surfaces in hyperspherical coordinates via adiabatic approximation

An adiabatic scheme for separation of the three-dimensional (3D) nuclear dynamics on the ground electronic Born-Oppenheimer potential energy surface of an H 2 O molecule in hyperspherical coordinates is presented. It is found that the three vibrational modes are weakly coupled and the 3D vibrational wave function can be approximated as a product of three separable functions: one represented by the hyperradius and two by the two hyperangles individually. Additionally, this framework is then used for investigation of the formation and the role of a saddlelike barrier arising in the two hyperspherical angles that is to moderate the OH + H dissociation process. In order to test the validity of the framework, vibrational states with energies up to 19 500 cm -1 are constructed under the assumptions of adiabaticity and separability and compared to full three-dimensional high-precision numerical calculations yielding remarkable correspondence. As a result we present a simple construction scheme for separated molecular vibration states as the first step towards theoretical investigation of laser-driven molecular dynamics of triatomic molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Absolute dissociative electron attachment cross-section measurement of difluoromethane

Dissociative electron attachment (DEA) to difluoromethane (CH 2 F 2 ) has been studied in the electron energy range of 0 to 16 eV. Two resonant states around 2 and 11.4 eV leading to three different fragment anions (F - , CHF - , and F 2 - ) are observed. Ion-yield curves of the negative ions help us to locate the position of the resonant states. In the ion-yield curve of F - ions, one small hump near 9.8 eV followed by a peak around 15.2 eV is also observed. Absolute DEA cross sections of the F - ion is measured by using the well-known relative flow technique. Dissociation channels associated with each resonant states are identified by density-functional theory (DFT) calculations of the threshold energies. The theory matches quite well within the experimental uncertainty.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Quantum advantage for differential equation analysis

Quantum algorithms for differential equation solving, data processing, and machine learning potentially offer an exponential speedup over all known classical algorithms. However, there also exist obstacles to obtaining this potential speedup in useful problem instances. The essential obstacle for quantum differential equation solving is that outputting useful information may require difficult postprocessing, and the essential obstacle for quantum data processing and machine learning is that inputting the data is a difficult task just by itself. In this study, we demonstrate that, when combined, these difficulties solve one another. We show how the output of quantum differential equation solving can serve as the input for quantum data processing and machine learning, allowing dynamical analysis in terms of principal components, power spectra, and wavelet decompositions. To illustrate this, we consider continuous-time Markov processes on epidemiological and social networks. These quantum algorithms provide an exponential advantage over existing classical Monte Carlo methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Characterizing particle-like charge-migration dynamics with high-order harmonic sideband spectroscopy

Here, we introduce high-order harmonic sideband spectroscopy and show that it can be a robust probe of charge migration (CM) in a halogenated carbon-chain molecule. We simulate both the CM and high-order harmonic generation (HHG) dynamics using ab initio time-dependent density-functional theory. We find that CM dynamics initiated along the molecular backbone induces sidebands in the HHG spectrum driven by a delayed laser pulse that is polarized perpendicular to the molecular axis. Monitoring the spectrum as either the HHG laser frequency or the relative delay is scanned allows for the extraction of detailed information about the time-domain characteristics of the CM process.

74 ATOMIC AND MOLECULAR PHYSICS↗