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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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NASA NTRS1996

Visualizing Infrared (IR) Spectroscopy with Computer Animation

IR Tutor, an interactive, animated infrared (IR) spectroscopy tutorial has been developed for Macintosh and IBM-compatible computers. Using unique color animation, complicated vibrational modes can be introduced to beginning students. Rules governing the appearance of IR absorption bands become obvious because the vibrational modes can be visualized. Each peak in the IR spectrum is highlighted, and the animation of the corresponding normal mode can be shown. Students can study each spectrum stepwise, or click on any individual peak to see its assignment. Important regions of each spectrum can be expanded and spectra can be overlaid for comparison. An introduction to the theory of IR spectroscopy is included, making the program a complete instructional package. Our own success in using this software for teaching and research in both academic and industrial environments will be described. IR Tutor consists of three sections: (1) The 'Introduction' is a review of basic principles of spectroscopy. (2) 'Theory' begins with the classical model of a simple diatomic molecule and is expanded to include larger molecules by introducing normal modes and group frequencies. (3) 'Interpretation' is the heart of the tutorial. Thirteen IR spectra are analyzed in detail, covering the most important functional groups. This section features color animation of each normal mode, full interactivity, overlay of related spectra, and expansion of important regions. This section can also be used as a reference.

Charles B. Abrams↗
NASA NTRS1996

NEQAIR96,Nonequilibrium and Equilibrium Radiative Transport and Spectra Program: User's Manual

This document is the User's Manual for a new version of the NEQAIR computer program, NEQAIR96. The program is a line-by-line and a line-of-sight code. It calculates the emission and absorption spectra for atomic and diatomic molecules and the transport of radiation through a nonuniform gas mixture to a surface. The program has been rewritten to make it easy to use, run faster, and include many run-time options that tailor a calculation to the user's requirements. The accuracy and capability have also been improved by including the rotational Hamiltonian matrix formalism for calculating rotational energy levels and Hoenl-London factors for dipole and spin-allowed singlet, doublet, triplet, and quartet transitions. Three sample cases are also included to help the user become familiar with the steps taken to produce a spectrum. A new user interface is included that uses check location, to select run-time options and to enter selected run data, making NEQAIR96 easier to use than the older versions of the code. The ease of its use and the speed of its algorithms make NEQAIR96 a valuable educational code as well as a practical spectroscopic prediction and diagnostic code.

Whiting, Ellis E.↗
NASA NTRS1996

Effects of H2O Vapor on Vibrational Relaxation in Expanding and Contracting Flows

As opposed to previous explanations based on the effects of anharmonicity of simple diatomic molecules, traces of water vapor are suggested to be the most likely cause of the anomalously fast vibrational relaxation of such gases observed in supersonic and hypersonic nozzles. The mechanism is the strong V-VR coupling with H2O molecules that dramatically facilitates the collisional transfer of vibrational energy. Slight moisture content is thus a real world aspect of gas dynamics that must be considered in characterizations of shock tubes, reflected shock tunnels, and expansion tubes.

Meador, Willard E.↗
NASA NTRS2004

Research on Spectroscopy, Opacity, and Atmospheres

I propose to continue providing observers with basic data for interpreting spectra from stars, novas, supernovas, clusters, and galaxies. These data will include allowed forbidden line lists both laboratory and computed, for the first five to ten ions of all atoms and for all relevant diatomic molecules. I will eventually expend to all ions of the first thirty elements to treat far UV end X-ray spectra, and for envelope opacities. I also include triatomic molecules providing by other researchers. I have made CDs with Partridge and Schwanke's water data for work on M stars.The luna data also serve as input to my model atmosphere and synthesis programs that generated energy distributions, photometry, limb darkening, and spectra that can be used for planning observations and for fitting observed spectra. The spectrum synthesis programs produce detailed plots with the line identified. Grids of stellar spectra can be used for radial velocity-, rotation-, or abundance templates and for population synthesis. I am fitting spectra of bright stars to test the data and to produce atlases to guide observer. For each star the whole spectrum is computed from the UV to the far IR. The line data, opacities, models, spectra, and programs are freely distributed on CDs and on my web site and represent a unique resource for many NASA programs.

Oliversen, Ronald↗
NASA NTRS2005

Research on Spectroscopy, Opacity, and Atmospheres

I propose to continue providing observers with basic data for interpreting spectra from stars, novas, supernovas, clusters, and galaxies. These data will include allowed and forbidden line lists, both laboratory and computed, for the first five to ten ions of all atoms and for all relevant diatomic molecules. I will eventually expand to all ions of the first thirty elements to treat far UV and X-ray spectra, and for envelope opacities. I also include triatomic molecules provided by other researchers. I have also made CDs with Partridge and Schwenke's water data for work on UV stars. The line data also serve as input to my model atmosphere and synthesis programs that generate energy distributions, photometry, limb darkening, and spectra that can be used for planning observations and for fitting observed spectra. The spectrum synthesis programs produce detailed plots with the lines identified. Grids of stellar spectra can be used for radial velocity-, rotation-, or abundance templates and for population synthesis. I am fitting spectra of bright stars to test the data and to produce atlases to guide observers. For each star the whole spectrum is computed from the UV to the far IR. The line data, opacities, models, spectra, and programs are freely distributed on CDs and on my Web site and represent a unique resource for many NASA programs. I am now in full production of new line lists for atoms. I am computing all ions of all elements from H to Zn and the first 5 ions of all the heavier elements, about 800 ions. For each ion I treat as many as 61 even and 61 odd configurations, computing all energy levels and eigenvectors. The Hamiltonian is determined from a scaled-Hartree-Fock starting guess by least squares fitting the observed energy levels. The average energy of each configuration is used in computing scaled-Thomas-Fermi-Dirac wavefunctions for each configuration which in turn are used to compute allowed and forbidden transition integrals. These are multiplied into the LS allowed and forbidden transition arrays. The transition arrays are transformed to the observed coupling to yield the allowed and forbidden line lists. Results are put on the web as they are finished. Provided I get funding,there will be more than 500 million lines. I will then compare ion by ion, to all the laboratory and computed data in the literature and make up a working line list for spectrum synthesis and opacity calculations with the best available data. As the laboratory spectrum analyses are improved, I will redo the calculations with the new energy levels. My original plan when I started the new calculations was to run through all the atoms using my old Cray programs from the 1980's that were limited to 1100 x 1100 arrays in the Hamiltonian for each J. Then I would go back and rerun the more complicated cases with 3000 x 3000 arrays so that I could include many more configurations and more configuration interactions. At present I am limited to 61 even and 61 odd configurations and I try to include everything up through n = 9. The current program runs on Alpha workstations. I decided to test the big program on Fe I and Fe II to see whether there was any great difference in the low configurations compared to those from the Cray program. Besides increasing the number of E1 lines by a factor of 6 to 7.7 million, there was an unexpected result: the electric quadrupole transitions were 10 times stronger than before because the transition integrals are weighted by r(exp 2) ---they become very large for high n, and because there are numerous configuration interactions that mix the low and high configurations. As a check I was able to reproduce Carstang's (1962) lower results by running his three configurations with my program. Since my model atom is still only a subset of a real Fe II ion, the true quadrupole A values are probably larger than mine. The magnetic dipole lines are affected by the mixing but the overall scale does not change. Because of this scovery I decided that there was no point in computing the small array cases. I have been running with as many configurations as I can and with thousands of parameters in the Hamiltonian. The computer runs take much longer to set up and produce than I had expected. I have concentrated on redoing the low iron group spectra, especially to get data for supernova modelers. I have done only Ca I -- Zn I, Ca II -- Zn II, CU I -- Cu XXIX, Zn I - Zn XXX, for practice at high stages of ionization, C I, C II, S I, and CL I and Ag I for people who were working on the laboratory spectra. Check my web site kurucz.harvard.edu for current additions. My latest calculations have been for carbon I and sulphur I, and silicon I is under way using the same elaborate approach as for C I, which took many months to do. These line lists greatly increase the number of lines in the ultraviolet, in the visible, and especially in the infrared. They will increase the opacity in A, F, and G stars. They will account for many unidentified lines in the sun.

Kurucz, Robert L.↗
NASA NTRS2006

Ejecta of Eta Carinae: What We Learn about N-Rich Chemistry

At least one member of the binary system, Eta Carinae, is in the late stages of CNO-cycle. At least ten solar masses of ejecta make up the Homunculus, a neutral bi-polar shell ejected in the 1840s and the Little Homunculus, an internal, ionized bi-polar shell ejected in the 1890s. HST/STIS and VLTAJVES high dispersion spectroscopy revealed absorptions of multiple elements and diatomic molecules in these shells, some, such as V II and Sr II have not been seen previously in the ISM. The skirt region between the bi-lobes includes the very bright Weigelt blobs, within 0.1 to 0.3" of the central source, and the more distant, unusual Strontium Filament, a neutral emission nebula photoexcited by Balmer continuum, but shielded by Fe II from Lyman radiation. The 600+ emission lines are due to metals usually tied up in dust, but underabundances of C and O prevent precipitation as oxides onto the dust grains. Indications are that Ti/Ni is 100X solar, likely due not to nuclear processing, but the very different photo-excitation environments coupled with N-rich, C-, O-poor chemistry. In the Homunculus, level populations of the molecules indicate 60K gas; the metal absorption lines, 760K; that of the Little Homunculus 6400K during the broad spectroscopic maximum, relaxing to 5000K for the few month long minimum. Lyman radiation, including both continuum and Lyman lines, is trapped across periastron. leading to temporary relaxation of the ejecta. These ejecta are a treasure trove of information on material thrown out of massive stars in the CNO-cycle, well before the helium burning phase. Curiously, spectra of three very recent SWIFT GRBs indicate the presence of warm, photoexcited ejecta in the vicinity of the protoGRBs, but obviously of very different abundances. However, the ejecta of Eta Carinae promise to be a nearby example of massive ejecta, the study of which should lead to increased insight of earlier, very distant massive stars.

Gull, Theodore↗
NASA NTRS2015

Pathways for Energization of Ca in Mercury's Exosphere

We investigate the possible pathways to produce the extreme energy observed in the calcium exosphere of Mercury. Any mechanism must explain the facts that Ca in Mercury's exosphere is extremely hot, that it is seen almost exclusively on the dawnside of the planet, and that its content varies seasonally, not sporadically. Simple diatomic molecules or their clusters are considered, focusing on calcium oxides while acknowledging that Ca sulfides may also be the precursor molecules. We first discuss impact vaporization to justify the assumption that CaO and Ca-oxide clusters are expected from impacts on Mercury. Then we discuss processes by which the atomic Ca is energized to a 70,000 K gas. The processes considered are (1) electron-impact dissociation of CaO molecules, (2) spontaneous dissociation of Ca-bearing molecules following impact vaporization, (3) shock-induced dissociative ionization, (4) photodissociation and (5) sputtering. We conclude that electron-impact dissociation cannot produce the required abundance of Ca, and sputtering cannot reproduce the observed spatial and temporal variation that is measured. Spontaneous dissociation is unlikely to result in the high energy that is seen. Of the two remaining processes, shock induced dissociative ionization produces the required energy and comes close to producing the required abundance, but rates are highly dependent on the incoming velocity distribution of the impactors. Photodissociation probably can produce the required abundance of Ca, but simulations show that photodissociation cannot reproduce the observed spatial distribution.

Sulfides↗
NASA NTRS1978

Reactions of OH/+/ and H2O/+/ ions with some diatomic and simple polyatomic molecules

The rate constants and product distributions of the reactions of OH(+) and H2O(+) with some diatomic and simple polyatomic molecules were studied by ion cyclotron resonance (ICR) mass spectrometric techniques. Reaction rates with CO, NO, O2, N2, CO2, H2S, N2O, H2CO, CH4 and CD4 were measured. Charge transfer and proton transfer were generally observed in cases for which the reaction channel is exothermic, but processes involving rearrangement were not found.

Karpas, Z.↗
NASA NTRS2023

Effect of the Electrostatic Field due to the Surface Monolayer Metal Atoms on the Dissociation of Homonuclear Diatomic Gases in Gas-Metal Surface Reactions

The present paper examines the role of an electrostatic field generated by the outermost monolayer of metal ions prior to gas adsorption in aiding the dissociation of homonuclear diatomic gas molecules. The interaction of five homonuclear diatomic gases, Cl 2 , F 2 , H 2 , N 2 and O 2 , with several pure metals are examined using Coulomb’s law to calculate the attractive and repulsive forces between the electrons or ions in the gas molecule and the free surface metallic electrons or ions assuming a Bohr model. These calculations demonstrate that the total energy of the electrostatic fields from the metals can exceed the molecular binding energies of Cl 2 , F 2 , and O 2 at some distance from the metallic surface thereby suggesting that these gases interact primarily with the metallic surface in their atomic states after molecular bond dissociation prior to reaction. In contrast, H 2 and N 2 gases do not dissociate prior to reaching the metal surface due to the fact that the effective charge of the gas ions is less than the total electron charge at the outermost electronic shell. The present results correlate linearly with the electrochemical series standard reduction potential as well as with the Pauling electronegativity for several metals.

Gas-metal reactions↗
NASA NTRS1994

Electron Attachment to Molecules at Low Electron Energies

One of the most efficient ways of producing negative ions is by the process of dissociative electron attachment to molecules. Here, a diatomic or polyatomic molecule dissociates, by the impact of a low energy electron, into component atoms (or smaller molecular species) while the incident electron attaches itself to one of the dissociating fragments.

Fadeev Equation↗
NASA NTRS1989

Electrochemical cell for obtaining oxygen from carbon dioxide atmospheres

For manned missions to Mars to become a reality, an efficient and reliable means of obtaining oxygen from the carbon dioxide-rich atmosphere will be required. Otherwise, the high cost of transporting the oxygen needed to sustain the astronauts will severely restrict the expedition to the martian surface. Recently, the use of electrochemical devices has been explored as a means of obtaining oxygen from the carbon dioxide-rich atmosphere. In these devices, oxygen ions diffuse through solid oxide membranes, thus, separating oxygen from the other gases presented. This phenomenon has only recently been explored as a means of obtaining large quantities of oxygen from toxic atmospheres, although first observed by Walter nernst in 1899. Nernst observed that stabilized zirconia will conduct oxygen ions when an electrical potential is applied across metallic electrodes applied to the ceramic membrane. Diatomic oxygen molecules are dissociated at the positive electrode/electrolyte interface. The oxygen ions enter the ceramic body due to the ion density gradient which is produced by the electrical potential across the electrolytic membrane. Once the ions have diffused through the membrane, they reform diatomic oxygen molecules at the anode. The separation of oxygen from carbon dioxide is achieved by the combination of thermal and electrochemical processes. The thermal decomposition of carbon dioxide (at 1000 C) results in the production of carbon monoxide and oxygen by the reaction.

Hooker, M. W.↗