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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
NASA NTRS1991

Nonequilibrium radiation and chemistry models for aerocapture vehicle flowfields

The primary tasks performed are: (1) the development of a second order local thermodynamic nonequilibrium (LTNE) model for atoms; (2) the continued development of vibrational nonequilibrium models; and (3) the development of a new multicomponent diffusion model. In addition, studies comparing these new models with previous models and results were conducted and reported.

Carlson, Leland A.↗
NASA NTRS1991

Tests of stratospheric models - The reactions of atomic chlorine with O3 and CH4 at low temperature

The rate-constant ratio of the photochemical reactions of atomic chlorine with O3 and CH4 was determined using data from laboratory experiments on competitive chlorination of O3/CH4 mixtures at stratospheric temperatures (197-217 K). Two experimental approaches were used: (1) measuring the k1/k2 ratio for the reactions of atomic chlorine with ozone and methane and (2) testing for some of the ClO/CH3O2 chemistry. The chlorine and ozone concentrations were monitored by UV-Vis spectroscopy, and the CH3Cl concentration was measured by FTIR. The results on the k1/k2 ratio are in excellent agreement with the current NASA recommendation (DeMore et al., 1990), being only 12 percent higher. On the other hand, results on the ClO + CH3O2 reaction do not support the rate constant suggested by Simon et al. (1989).

Demore, W. B.↗
NASA NTRS1992

A numerical model for coupling between atomization and spray dynamics in liquid rocket thrust chambers

This paper describes a novel method of coupling the atomization and spray combustion processes encountered in coaxial injection elements of liquid rocket engine thrust chambers. This method is based on the Jet-Embedding technique in which the liquid jet core equations and the gas phase equations are solved separately. The liquid and gas phase solutions, however, are coupled through the boundary conditions at the interface between the phases. The computational grid for the gas phase calculations are adapted to the shape of the liquid jet core. The axial variation of droplet sizes are calculated using a stability analysis appropriate for the atomization regime of liquid jet breakup. The predictions of this method have been validated with experimental data on low speed water jets. Using this method, calculations are performed for the SSME fuel preburner single injector flow field. The results obtained are in good agreement with the predictions of the volume-of-fluid method.

Giridharan, M. G.↗
DOE OSTI2018

Fermi-Teller Theory of Low Velocity Ionization Losses Applied to Monopoles

Recently there has developed a renewed interest in the ionization losses of slow monopoles. An excellent summary of the literature is contained in a paper of Ahlen and Kinoshital (hereafter referred to as A.K.). A.K. have derived lower bounds for the ionization losses of a slow monopole passing through matter. However, they neglected the effects of an energy gap, in insulating materials, on the excitation of atomic electrons. Using the Thomas-Fermi statistical model of atomic wave functions, we have calculated lower bounds for ionization losses in "insulators" including effects due to an energy gap. The Fermi-Teller theory 2 (hereafter referred-to as F.T.) was originally used to predict the stopping, by ionization losses, of slow charged particles in materials. The theory is based on a calculation of the energy lost to a uniform "Fermi sea". However, the authors note that the actual "Fermi velocity" cancels out in the derivation. Therefore their calculated results also apply to a "Thomas-Fermi" atom, in which each volume element is considered to be a Fermi sea filled to the top of the potential well with atomic electrons.

Ritson, D.↗
NASA NTRS2005

Modeling of Turbulence Effects on Liquid Jet Atomization and Breakup

Recent experimental investigations and physical modeling studies have indicated that turbulence behaviors within a liquid jet have considerable effects on the atomization process. This study aims to model the turbulence effect in the atomization process of a cylindrical liquid jet. Two widely used models, the Kelvin-Helmholtz (KH) instability of Reitz (blob model) and the Taylor-Analogy-Breakup (TAB) secondary droplet breakup by O Rourke et al, are further extended to include turbulence effects. In the primary breakup model, the level of the turbulence effect on the liquid breakup depends on the characteristic scales and the initial flow conditions. For the secondary breakup, an additional turbulence force acted on parent drops is modeled and integrated into the TAB governing equation. The drop size formed from this breakup regime is estimated based on the energy balance before and after the breakup occurrence. This paper describes theoretical development of the current models, called "T-blob" and "T-TAB", for primary and secondary breakup respectivety. Several assessment studies are also presented in this paper.

Trinh, Huu P.↗
DOE OSTI2016

Development of an exchange–correlation functional with uncertainty quantification capabilities for density functional theory

This paper presents the development of a new exchange–correlation functional from the point of view of machine learning. Using atomization energies of solids and small molecules, we train a linear model for the exchange enhancement factor using a Bayesian approach which allows for the quantification of uncertainties in the predictions. A relevance vector machine is used to automatically select the most relevant terms of the model. We then test this model on atomization energies and also on bulk properties. The average model provides a mean absolute error of only 0.116 eV for the test points of the G2/97 set but a larger 0.314 eV for the test solids. In terms of bulk properties, the prediction for transition metals and monovalent semiconductors has a very low test error. However, as expected, predictions for types of materials not represented in the training set such as ionic solids show much larger errors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

A Monte Carlo calculation model of electronic portal imaging device for transit dosimetry through heterogeneous media

Purpose: To develop and evaluate a fast Monte Carlo (MC) dose calculation model of electronic portal imaging device (EPID) based on its effective atomic number modeling in the XVMC code. Methods: A previously developed EPID model, based on the XVMC code by density scaling of EPID structures, was modified by additionally considering effective atomic number (Z{sub eff}) of each structure and adopting a phase space file from the EGSnrc code. The model was tested under various homogeneous and heterogeneous phantoms and field sizes by comparing the calculations in the model with measurements in EPID. In order to better evaluate the model, the performance of the XVMC code was separately tested by comparing calculated dose to water with ion chamber (IC) array measurement in the plane of EPID. Results: In the EPID plane, calculated dose to water by the code showed agreement with IC measurements within 1.8%. The difference was averaged across the in-field regions of the acquired profiles for all field sizes and phantoms. The maximum point difference was 2.8%, affected by proximity of the maximum points to penumbra and MC noise. The EPID model showed agreement with measured EPID images within 1.3%. The maximum point difference was 1.9%. The difference dropped from the higher value of the code by employing the calibration that is dependent on field sizes and thicknesses for the conversion of calculated images to measured images. Thanks to the Z{sub eff} correction, the EPID model showed a linear trend of the calibration factors unlike those of the density-only-scaled model. The phase space file from the EGSnrc code sharpened penumbra profiles significantly, improving agreement of calculated profiles with measured profiles. Conclusions: Demonstrating high accuracy, the EPID model with the associated calibration system may be used for in vivo dosimetry of radiation therapy. Through this study, a MC model of EPID has been developed, and their performance has been rigorously investigated for transit dosimetry.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

H{alpha} ABSORPTION IN TRANSITING EXOPLANET ATMOSPHERES

Absorption of stellar H{alpha} by the upper atmosphere of the planet HD 189733b has recently been detected by Jensen et al. Motivated by this observation, we have developed a model for atomic hydrogen in the n = 2 state and compared the resulting H{alpha} line profile to the observations. The model atmosphere is in hydrostatic balance, as well as thermal and photoionization equilibrium. Collisional and radiative transitions are included in the determination of the n = 2 state level population. We find that H{alpha} absorption is dominated by an optical depth {tau} {approx} 1 shell, composed of hydrogen in the metastable 2s state that is located below the hydrogen ionization layer. The number density of the 2s state within the shell is found to vary slowly with radius, while that of the 1s state falls rapidly. Thus while the Ly{alpha} absorption, for a certain wavelength, occurs inside a relatively well defined impact parameter, the contribution to H{alpha} absorption is roughly uniform over the entire atomic hydrogen layer. The model can approximately reproduce the observed Ly{alpha} and H{alpha} integrated transit depths for HD 189733b by using an ionization rate enhanced over that expected for the star by an order of magnitude. For HD 209458b, we are unable to explain the asymmetric H{alpha} line profile observed by Jensen et al., as the model produces a symmetric line profile with transit depth comparable to that of HD 189733b. In an appendix, we study the effect of the stellar Ly{alpha} absorption on the net cooling rate.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Shock compression of strongly correlated oxides: A liquid-regime equation of state for cerium(IV) oxide

Here, the shock Hugoniot for full-density and porous CeO 2 was investigated in the liquid regime using ab initio molecular dynamics (AIMD) simulations with Erpenbeck's approach based on the Rankine-Hugoniot jump conditions. The phase space was sampled by carrying out NVT simulations for isotherms between 6000 and 100 000 K and densities ranging from ρ = 2.5 to 20 g/cm 3 . The impact of on-site Coulomb interaction corrections +U on the equation of state (EOS) obtained from AIMD simulations was assessed by direct comparison with results from standard density functional theory simulations. Classical molecular dynamics (CMD) simulations were also performed to model atomic-scale shock compression of larger porous CeO 2 models. Results from AIMD and CMD compression simulations compare favorably with Z-machine shock data to 525 GPa and gas-gun data to 109 GPa for porous CeO 2 samples. Using results from AIMD simulations, an accurate liquid-regime Mie-Grüneisen EOS was built for CeO 2 . In addition, a revised multiphase SESAME-type EOS was constrained using AIMD results and experimental data generated in this work. This study demonstrates the necessity of acquiring data in the porous regime to increase the reliability of existing analytical EOS models.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Design and synthesis of model and practical palladium catalysts using atomic layer deposition

Here, we investigated the “one-batch” synthesis of model and practical palladium catalysts using atomic layer deposition (ALD). Two types of model catalysts and one type of powder-based nanocatalyst were synthesized simultaneously by ALD under viscous flow conditions. In addition, Pd/TiO 2 (110) model catalysts were prepared by the identical ALD process but under ultrahigh vacuum conditions. Because of the self-limiting surface reaction that defines ALD, the local structure of all the Pd catalysts were essentially the same as confirmed by a suite of microscopic and spectroscopic characterization techniques. A comprehensive understanding of the Pd-based catalysts was achieved by applying both surface science probes and advanced synchrotron techniques, and by strategically selecting the catalyst substrate best suited for each characterization. Both X-ray absorption spectroscopy and X-ray resonant photoelectron spectroscopy suggested that Pd only weakly interacted with the TiO 2 support. The one-batch synthesis approach facilitated by ALD can potentially bridge the “synthesis gap” between model catalysts and practical catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

High-Z Non-­Equilibrium Physics and Bright X-­ray Sources with New Laser Targets (Annual Report FY 2013)

This project has two major goals, as follows, Final Goal: obtain spectrally resolved, absolutely calibrated x-ray emission data from uniquely uniform mm-scale near-critical-density high-Z plasmas not in local thermodynamic equilibrium (LTE) to benchmark modern detailed atomic physics models. Scientific significance: advance understanding of non-LTE atomic physics. Intermediate Goal: develop new nano-fabrication techniques to make suitable laser targets that form the required highly uniform non-LTE plasmas when illuminated by high-intensity laser light. Scientific significance: advance understanding of nano-science. Relation to DTRA C-WMD mission: The new knowledge will allow us to make x-ray sources that are bright at the photon energies of most interest for testing radiation hardening technologies, the spectral energy range where current x-ray sources are weak.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Selective detection of polarisation components of a coherent population trapping signal in hot alkali metal atoms

A mathematical model of the interaction of bichromatic laser radiation with alkali metal atoms in an optically dense gas cell at above room temperature is constructed. Within the framework of the model, complete hyperfine and Zeeman structures of alkali metal atom levels are considered, which allows the propagation of radiation polarisation along the cell and the effect of a constant magnetic field to be correctly taken into account. It is found that the selective detection of polarisation radiation components carries additional information in comparison with a signal of total intensity. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗