Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “ATOMIC MODELS”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
NASA NTRS1971

Analysis of solar ultraviolet lines

The formation of the strongest ultra-violet emission lines of Mg II, O I, C II, and C III in the solar atmosphere is studied in detail. The equations of statistical equilibrium and radiative transfer for each ion are solved using a general computer program that is capable of solving non-LTE line-formation problems for arbitrary atmospheric and atomic models. Interpreting the results in terms of the structure of the solar atmosphere, it is concluded that the HSRA atmosphere has a temperature too low by about 500 K near h = 1100 km and that a temperature plateau with T sub e approximately = 18,000 K and width close to 60 km exists in the upper chromosphere. The structure of the solar atmosphere in the range 20,000 to 100,000 K and the effects of microturbulence on the formation of lines are also investigated. Approximate analytic line-formation problems are solved, and more exact solutions are derived later. An attempt is made to make the best possible fit to the Ca II K line center-to-limb profiles with a one-component atmosphere, with an assumed source function and microturbulent velocity.

Chipman, E.↗
NASA NTRS1972

Shockwave determination of the shear velocity at very high pressures

A shock wave experiment is described for confirming changes in density, from seismic interpretation, for determining the properties of planet interiors. The experiment focuses on the problem of measurements in a pressure region, where the shear velocity tends to vanish, or become very small. Pressure-sensitive lattice stability, and the equations for an atomic model of the NaCl lattice are discussed along with the particle velocity shock technique.

Anderson, O. L.↗
NASA NTRS1974

Theoretical helium I emission-line intensities for quiescent prominences

Self-consistent solutions of the combined statistical equilibrium and transfer equations have been carried out for a rather complete multilevel, multi-ion model helium atom in model quiescent prominences. The excitation and ionization of both He I and He II were considered simultaneously, and detailed calculations of the radiative transfer in the resonance lines and ground-state continua of both these ions were made, allowing for the effects of overlapping hydrogen transitions. A large number of excited states have been included in the computation, so that a fairly comprehensive set of predicted subordinate line intensities are now available for comparison with observation. A preliminary comparison of the predicted values with published singlet/triplet ratio observations shows good agreement for all the pairs of lines considered.

Heasley, J. N.↗
NASA NTRS1976

Resonance-line transfer with partial redistribution. VIII - Solution in the comoving frame for moving atmospheres

The effects of partial frequency redistribution in the scattering process for lines formed in moving atmospheres are analyzed using a general method that allows the transfer equation to be solved in the comoving frame of the gas. The same chromospheric and atomic model studied by Cannon and Vardavas (1974) is employed in the calculations, but a depth scale with logarithmically spaced points is adopted. It is found that in both static and moving atmospheres, the profiles obtained with complete and partial frequency redistribution are virtually identical. The large differences in profiles obtained by Cannon and Vardavas when they used complete and partial redistribution are shown to be spurious (and physically unreal) effects resulting from angle averaging in the observer's frame instead of the comoving frame.

Mihalas, D.↗
NASA NTRS1979

A marching method for calculating line and continuum radiation in high energy flow fields

A method is presented for calculating nongrey radiative fluxes and intensities in a highly ionized, low temperature plasma with extreme line broadening. The method was developed to study radiative heating phenomena in the mass-injected hypersonic shock-layer environments characteristic of outer planet atmospheric entry, although it is not limited to such studies. The radiative properties model assumed local thermodynamic equilibrium and used standard continuum and molecular band models. The atomic line model, however, used a frequency-marching method for the frequency integration, which not only accounted completely for line overlapping (reabsorption) effects, but compared favorably in economy with the best equivalent-width methods. An assessment of hydrogen line-far-wing treatments, with recommendations for engineering models, is also presented.

Bolz, C. W., Jr.↗
NASA NTRS1979

On the ionization equilibrium balance

Ionization equilibrium for the most astrophysically abundant elements are calculated using multilevel atomic models for several stages of ionization. It is found that the relative abundance of the lithium-, beryllium-, and boron-like ions at electron densities as low as 1 million per cu cm is density-dependent. Because of this dependence, the intensity of lines arising from ions of the Li, Be, and B isoelectronic sequences are density-sensitive. The general implications of these results as applied to solar and stellar atmospheric models, coronal abundances, and spectroscopic diagnostic techniques are discussed.

Vernazza, J. E.↗
NASA NTRS1979

A non-LTE treatment of beryllium lines - Misidentification of the solar Be I feature at 2650 A

The formation of beryllium lines, with particular reference to the solar Be spectrum, is investigated in a non-LTE context with a 25-level model atom in which 15 levels are allowed to depart from LTE. In some transitions, particularly the Be I 2650-A line, the non-LTE effects can be quite dramatic, changing the deduced abundances by a factor of 4. Based on the non-LTE calculations and Copernicus observations of other stars, it is found that a solar spectral feature at 2650 A, previously identified by numerous investigators as a Be I line, cannot be produced by Be I. Non-LTE effects on the Be II 3131-A line, used for most Be abundance determinations in the literature, are small by comparison.

Shipman, H. L.↗
NASA NTRS1984

Atomic inner-shell transitions

Atomic inner-shell processes have quite different characteristics, in several important aspects, from processes in the optical regime. Energies are large, e.g., the 1s binding energy reaches 100 keV at Z = 87; relativistic and quantum-electrodynamic effects therefore are strong. Radiationless transitions vastly dominate over photon emission in most cases. Isolated inner-shell vacancies have pronounced single-particle character, with correlations generally contributing only approximately 1 eV to the 1s and 2p binding energies; the structure of such systems is thus well tractable by independent-particle self-consistent-field atomic models. For systems containing multiple deep inner-shell vacancies, or for highly stripped ions, the importance of relativistic intermediate coupling and configuration interaction becomes pronounced. Cancellation of the Coulomb interaction can lead to strong manifestations of the Breit interaction in such phenomena as multiplet splitting and hypersatellite X-ray shifts. Unique opportunities arise for the test of theory.

Crasemann, B.↗
NASA NTRS1985

Departures from LTE Populations Versus Anomalous Abundances: the Effects of Heating

The deposit of nonradiative heat and momentum in the mantle of a hot star affects the interpretation of the stellar spectrum in two ways. First, a superheated and moving plasma should be considered when doing the analysis, and second, a model atom which is appropriate for the physical state of the line forming regions. Some examples are presented for H and He showing how the changes in the electron temperature affect the solution of the equations of statistical equilibrium. The observed spectra of the Wolf-Raynet stars HD 191765, HD 192103, and HD 192163 are compatible with a normal H/He abundance ratio.

Underhill, A. B.↗
NASA NTRS1990

The oxygen emission lines in Wolf-Rayet spectra

The statistical equilibrium of oxygen in the line-emitting regions of WR stars is studied using the one-representative point theory of Castor and van Blerkom (1970) for a wider range of the radiation temperature, electron temperature, and electron density. Radiative processes, collisional processes, and electronic recombination are studied for a 59-level model atom. The level populations depart by large factors from those expected for LTE at the electron temperature and electron density. When the parameters have the values found previously by Bhatia and Underhill to be representative for WR stars, the oxygen atoms are strongly concentrated in the lower levels of O(2+), O(3+), and O(4+). The predicted relative energies in typical lines of O III, O IV, and O V for a solar abundance ratio of O to H are compatible with what is observed in WC and WN spectra.

Bhatia, A. K.↗
NASA NTRS1991

The O VII soft X-ray spectrum and its application to hot plasmas in astrophysics

The paper presents a revised theory and atomic model for the line intensities emitted by O VII, taking into account all of the processes responsible for the emission. This is used to provide a revision of the density measurements made for solar active regions and during flares, as well as an attempt to understand the spectrum of the Puppis A supernova remnant. In order to explain the strange intensity ratios observed from Puppis A, previous authors have proposed an interpretation based upon a high-temperature thermal plasma in a nonequilibrium ionization state. An alternative model is presented here, based upon the assumed presence of a proportion of fast, nonthermal electrons imbedded in an otherwise thermal plasma at a temperature below 10 to the 6th K. This can adequately explain the observations without the necessity of invoking departures from the ionization balance.

Gabriel, A. H.↗
NASA NTRS1991

Formation of the infrared emission lines of Mg I in the solar atmosphere

A non-LTE radiative transfer investigation of the emission lines is conducted at 7 and 12 microns using a realistic atomic model for neutral magnesium. An average quiet sun atmospheric model is used to calculate emission-line profiles that resemble the observed ones, i.e., broad absorption troughs with narrow central emission, and significant limb brightening. The charge exchange rates are found to be significant, but the effects of high-n coupling between Mg and Mg(+) together with radiative low-n transitions are of greater importance. It is confirmed that the emission cores are formed no higher than the temperature minimum region, and that the emission is caused by non-LTE effects rather than by the chromospheric temperature rise. It is inferred from the model calculations that the line core is sensitive to magnetic fields located almost 400 km above those measured in ordinary magnetograms; the gas pressure decreases 20-fold between these two heights.

Chang, E. S.↗
NASA NTRS1992

X-ray emission-line spectra of photoionized plasmas - Density sensitivity of the Fe L-shell series

The circumsource environments of accretion-powered X-ray sources are likely to support relatively dense (greater than 10 exp 11/cu cm) photoionized X-ray emission-line regions. The Fe L-shell ions provide a versatile class of plasma diagnostics in this regime, their multielectron structures resulting in diverse spectral phenomena. Attention is given to the spectral response of Fe L-shell ions to variations in electron density over the range 10 exp 11 to 10 exp 16/cu cm. It is found that density-sensitive line ratios exist in the wavelength interval 12-17 A for the ions Fe XVII-XXI. The prominent role of radiative recombination in the population kinetics distinguishes the density-sensitive Fe lines in photoionized plasmas from those which operate in coronal equilibrium plasmas. The results of detailed atomic modeling of these ions are presented and applications to spectroscopic observations of accretion-driven X-ray sources are discussed.

Liedahl, Duane A.↗
NASA NTRS1993

C III spectra in WC Wolf-Rayet stars - Does collisional excitation dominate?

A direct comparison of the spectra emitted by an improved collisionally excited C III atomic model, with observations of C III spectra in Wolf-Rayet WC stars, shows agreement for UV, visible, and near-infrared lines including lines usually considered to be recombination lines. The agreement implies high-density and temperature source conditions corresponding to log (Ne Te) is greater than 16 as a lower limit, whereas most current modeling assumes log (Ne Te) is less than 15.5. This raises questions concerning the photoionization/recombination assumptions on which most WR modeling is based. Recent models are discussed from this point of view.

Kastner, S. O.↗
NASA NTRS2000

X-Ray Line Spectroscopy of Massive X-Ray Binaries

Spectra from ASCA have provided the most, detailed view to date of the X-ray spectral properties of stellar winds in massive X-ray binaries. Using detailed atomic models that account for recombination cascade kinetics, we have reexamined archival data from Vela X-1 and Cen X-3 in the context of simple models of their wind geometries and velocity distributions. Our approach emphasizes apparent differential emission measure (DEM) distributions, and their dependence on orbital phase and wind parameters. A grid of theoretical DEM distributions is used to generate model spectra, which are compared to the data. We obtain good fits, and derive constraints oil the stellar wind parameters. We provide a summary of the method, and show that, even though the companion stars in Vela X-1 and Cen X-3 have comparable mass-loss rates, the winds in these two systems are dramatically different, in character.

Liedahl, D. A.↗
DOE OSTI2025

Atoms-to-devices models for post-irradiation annealing kinetics in III-V semiconductors

Understanding atomic displacement damage and propagating this understanding into validated defect-aware radiation damage models is a critical step toward achieving predictive, atoms-to-systems assessment of radiation vulnerabilities of microelectronics. These models are essential for evaluating the performance and reliability of nuclear stockpile components or space-based electronics (satellites). The goal of this project was to bridge a fundamental science gap between defect spectroscopies and atomistic modeling of radiation-induced defects on the one hand, and simulations of device response on the other hand, to develop predictive defect-aware damage models for high-fidelity device simulations of radiation-damaged III-V semiconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling

An accurate system-bath model to investigate the quantum dynamics of hydrogen atoms chemisorbed on graphene is presented. The system comprises a hydrogen atom and the carbon atom from graphene that forms the covalent bond, and it is described by a previously developed 4D potential energy surface based on density functional theory ab initio data. The bath describes the rest of the carbon lattice and is obtained from an empirical force field through inversion of a classical equilibrium correlation function describing the hydrogen motion. By construction, model building easily accommodates improvements coming from the use of higher level electronic structure theory for the system. Further, it is well suited to a determination of the system-environment coupling by means of ab initio molecular dynamics. This paper details the system-bath modeling and shows its application to the quantum dynamics of vibrational relaxation of a chemisorbed hydrogen atom, which is here investigated at T = 0 K with the help of the multi-configuration time-dependent Hartree method. Paper II deals with the sticking dynamics.

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

An automated workflow that generates atom mappings for large‐scale metabolic models and its application to Arabidopsis thaliana

SUMMARY Quantification of reaction fluxes of metabolic networks can help us understand how the integration of different metabolic pathways determines cellular functions. Yet, intracellular fluxes cannot be measured directly but are estimated with metabolic flux analysis (MFA), which relies on the patterns of isotope labeling of metabolites in the network. The application of MFA also requires a stoichiometric model with atom mappings that are currently not available for the majority of large‐scale metabolic network models, particularly of plants. While automated approaches such as the Reaction Decoder Toolkit (RDT) can produce atom mappings for individual reactions, tracing the flow of individual atoms of the entire reactions across a metabolic model remains challenging. Here we establish an automated workflow to obtain reliable atom mappings for large‐scale metabolic models by refining the outcome of RDT, and apply the workflow to metabolic models of Arabidopsis thaliana . We demonstrate the accuracy of RDT through a comparative analysis with atom mappings from a large database of biochemical reactions, MetaCyc. We further show the utility of our automated workflow by simulating 15 N isotope enrichment and identifying nitrogen (N)‐containing metabolites which show enrichment patterns that are informative for flux estimation in future 15 N‐MFA studies of A. thaliana . The automated workflow established in this study can be readily expanded to other species for which metabolic models have been established and the resulting atom mappings will facilitate MFA and graph‐theoretic structural analyses with large‐scale metabolic networks.

59 BASIC BIOLOGICAL SCIENCES↗