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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Planetary and satellite x ray spectroscopy: A new window on solid-body composition by remote sensing

The rings and most of the satellites of the outer planets orbit within the radiation belts of their parent bodies. This is an environment with intense fluxes of energetic electrons. As a result, these objects are strong emitters of X-rays. The characteristic X-ray lines from these bodies depend on atomic composition, but they are not sensitive to how the material is arranged in compounds or mixtures. X-ray fluorescence spectral analysis has demonstrated its unique value in the laboratory as a qualitative and quantitative analysis tool. This technique has yet to be fully exploited in a planetary instrument for remote sensing. The characteristic X-ray emissions provide atomic relative abundances. These results are complementary to the molecular composition information obtained from IR, visible, and UV emission spectra. The atomic relative abundances are crucial to understanding the formation and evolution of these bodies. They are also crucial to the proper interpretation of the molecular composition results from the other sensors. The intensities of the characteristic X-ray emissions are sufficiently strong to be measured with an instrument of modest size. Recent developments in X-ray detector technologies and electronic miniaturization have made possible space-flight X-ray imaging and nonimaging spectrometers of high sensitivity and excellent energy resolution that are rugged enough to survive long-duration space missions. Depending on the application, such instruments are capable of resolving elemental abundances of elements from carbon through iron. At the same time, by measuring the bremsstrahlung intensity and energy spectrum, the characteristics of the source electron flux can be determined. We will discuss these concepts, including estimated source strengths, and will describe a small instrument capable of providing this unique channel of information for future planetary missions. We propose to build this instrument using innovative electronics packaging methods to minimize size and weight.

Chenette, D. L.↗
NASA NTRS1987

Vibrational and rotational analysis of the emission spectra of the arc jet flow

Applying atomic and molecular physics to the analysis of the radiation emitted from the arc jet flow provides a means for determining the species and excitation temperature of the constituents of the flow. A rotational and vibrational analysis of the spectra obtained from the radiation emitted in the shock layer and in the free stream of the jet flow was performed, specifically, in the shock layer bands of the First Negative Group of ionized molecular nitrogen and in the free stream of the gamma-system of nitric oxide.

Blount, Charles E.↗
DOE OSTI2020

Simulation of Inelastic Neutron Scattering Spectra Directly from Molecular Dynamics Trajectories

Inelastic neutron scattering (INS) is a widely used technique to study atomic and molecular vibrations. With the increasing complexity of materials and thus the INS spectra, being able to simulate the spectra from various atomistic models becomes an essential step and also a major bottleneck for INS data analysis. The conventional approach using density functional theory and lattice dynamics often falls short when the materials of interest are complex (e.g., defective, disordered, heterogeneous, amorphous, large-scale), for which molecular dynamics driven by an interatomic force field is a more common approach. In this paper, we demonstrate a method to directly convert molecular dynamics trajectories into simulated INS spectra, including not only fundamental but also higher order excitations. In this work, the results are compared with data collected on various representative samples from different neutron spectrometers. This development will open great opportunities by providing the key tool to perform in-depth analysis of INS data and to validate and optimize computer models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

Spectroscopic data for an astronomy database

Very few of the atomic and molecular data used in analyses of astronomical spectra are currently available in World Wide Web (WWW) databases that are searchable with hypertext browsers. We have begun to rectify this situation by making extensive atomic data files available with simple search procedures. We have also established links to other on-line atomic and molecular databases. All can be accessed from our database homepage with URL: http:// cfa-www.harvard.edu/ amp/ data/ amdata.html.

Parkinson, W. H.↗
DOE OSTI2020

Momentum-resolved above-threshold ionization of deuterated water

We present momentum-resolved coincidence measurements of strong-field single and double ionization of deuterated water (D 2 O) using intense few-cycle laser pulses. We measure the vector momentum of electrons and ions resulting from the laser-molecule interaction. This enables us to measure the photoelectron spectrum for electrons in coincidence with fragment ions having different momenta, which can be related to different final states of the cation and dication. The photoelectron spectra for different fragment ion momenta show striking differences, which can be interpreted in terms of the removal of electrons from different molecular orbitals, including the highest occupied molecular orbital (HOMO), as well as more deeply bound ones (e.g., HOMO-2). Here, we discuss our measurements in light of calculations which model the strong-field light matter interaction.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Molecular Dynamical and Quantum Mechanical Exploration of the Site-Specific Dynamics of Cy3 Dimers Internally Linked to dsDNA

Performing spectroscopic measurements on biomolecules labeled with fluorescent probes is a powerful approach to locating the molecular behavior and dynamics of large systems at specific sites within their local environments. The indocarbocyanine dye Cy3 has emerged as one of the most commonly used chromophores. The incorporation of Cy3 dimers into DNA enhances experimental resolution owing to the spectral characteristics influenced by the geometric orientation of excitonically coupled monomeric units. Various theoretical models and simulations have been utilized to aid in the interpretation of the experimental spectra. In this study, we employ all-atom molecular dynamics simulations to study the structural dynamics of Cy3 dimers internally linked to the dsDNA backbone. We used quantum mechanical calculations to derive insights from both the linear absorption spectra and the circular dichroism data. Furthermore, we explore potential limitations within a commonly used force field for cyanine dyes. The molecular dynamics simulations suggest the presence of four possible Cy3 dimeric populations. The spectral simulations on the four populations show one of them to agree better with the experimental signatures, suggesting it to be the dominant population. Furthermore, the relative orientation of Cy3 in this population compares very well with previous predictions from the Holstein–Frenkel Hamiltonian model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Polariton spectra under the collective coupling regime. II. 2D non-linear spectra

In our previous work [Mondal et al., J. Chem. Phys. 162, 014114 (2025)], we developed several efficient computational approaches to simulate exciton–polariton dynamics described by the Holstein–Tavis–Cummings (HTC) Hamiltonian under the collective coupling regime. Here, we incorporated these strategies into the previously developed Lindblad-partially linearized density matrix (⁠$\mathscr{L}$-PLDM) approach for simulating 2D electronic spectroscopy (2DES) of exciton–polariton under the collective coupling regime. In particular, we apply the efficient quantum dynamics propagation scheme developed in Paper I to both the forward and the backward propagations in the PLDM and develop an efficient importance sampling scheme and graphics processing unit vectorization scheme that allow us to reduce the computational costs from $\mathscr{O}$($\mathscr{K}$ 2 )$\mathscr{O}$(T 3 ) to $\mathscr{O}$($\mathscr{K}$)$\mathscr{O}$(T 0 ) for the 2DES simulation, where $\mathscr{K}$ is the number of states and T is the number of time steps of propagation. As a result, we further simulated the 2DES for an HTC Hamiltonian under the collective coupling regime and analyzed the signal from both rephasing and non-rephasing contributions of the ground state bleaching, excited state emission, and stimulated emission pathways.

2D non-linear spectra↗
DOE OSTI2026

Ionization and temperature measurements in warm dense copper using x-ray absorption spectroscopy

We detail experimental results inferring ionization and temperature for warm dense copper plasmas at several times solid density (15–25 g/cm 3 ) and temperatures of 10–21 eV. Experiments performed at the OMEGA Laser Facility generate uniform warm dense matter conditions via symmetric shock compression of a buried copper layer. The plasma is probed with a laser-generated x-ray source to collect the K-shell x-ray absorption spectrum. Fitting bound-bound absorption contributions from constituent charge states of copper provides an estimated $\overline{Z}$ of approximately 4–7 for these warm dense copper plasmas. We find that these partially ionized plasmas have K-edge shifts of 12–30 eV and bound-bound resonance 1s → 3p absorption shifts of 4–26 eV with respect to the cold K edge. This study provides necessary experimental data to improve ionization and opacity models in the warm dense matter regime.

42 ENGINEERING↗
NASA NTRS1999

Research on Spectroscopy, Opacity, and Atmospheres

To make my calculations more readily accessible I have set up a web site cfaku5.harvard.edu that can also be accessed by FTP. it has 5 9GB disks that hold all of my atomic and diatomic molecular data, my tables of distribution function opacities, my grids of model atmospheres, colors, fluxes, etc, my program that are ready for distribution, most of my recent papers. Atlases and computed spectra will be added as they are completed. New atomic and molecular calculations will be added as they are completed. I got my atomic programs that had been running on a Cray at the San Diego Supercomputer Center to run on my Vaxes and Alpha. I started with Ni and Co because there were new laboratory analyses that included isotopic and hyperfine splitting. Those calculations are described in the appended abstract for the 6th Atomic Spectroscopy and oscillator Strengths meeting in Victoria last summer. A surprising finding is that quadrupole transitions have been grossly in error because mixing with higher levels has not been included. I now have enough memory in my Alpha to treat 3000 x 3000 matrices. I now include all levels up through n=9 for Fe I and 11, the spectra for which the most information is available. I am finishing those calculations right now. After Fe I and Fe 11, all other spectra are "easy", and I will be in mass production. ATL;LS12, my opacity sampling program for computing models with arbitrary abundances, has been put on the web server. I wrote a new distribution function opacity program for workstations that replaces the one I used on the Cray at the San Diego Supercomputer Center. Each set of abundances would take 100 Cray hours costing $100,000. 1 ran 25 cases. Each of my opacity CDs contains three abundances. I have a new program -iinning on the Alpha that takes about a week. I am going to have to get a faster processor or I will have to dedicate a whole workstation just to opacities.

Kurucz, Robert L.↗
NASA NTRS1999

Research on Spectroscopy, Opacity, and Atmospheres

A web site has been set up to make the calculations accessible; (i.e., cfakus.harvard.edu) This data can also be accessed by FTP. It has all of the atomic and diatomic molecular data, tables of distribution function opacities, grids of model atmospheres, colors, fluxes, etc, programs that are ready for distribution, and most of recent papers developed during this grant. Atlases and computed spectra will be added as they are completed. New atomic and molecular calculations will be added as they are completed. The atomic programs that had been running on a Cray at the San Diego Supercomputer Center can now run on the Vaxes and Alpha. The work started with Ni and Co because there were new laboratory analyses that included isotopic and hyperfine splitting. Those calculations are described in the appended abstract for the 6th Atomic Spectroscopy and oscillator Strengths meeting in Victoria last summer. A surprising finding is that quadrupole transitions have been grossly in error because mixing with higher levels has not been included. All levels up through n=9 for Fe I and II, the spectra for which the most information is available, are now included. After Fe I and Fe II, all other spectra are "easy". ATLAS12, the opacity sampling program for computing models with arbitrary abundances, has been put on the web server. A new distribution function opacity program for workstations that replaces the one used on the Cray at the San Diego Supercomputer Center has been written. Each set of abundances would take 100 Cray hours costing $100,000.

Kurucz, Robert L.↗
NASA NTRS1996

Spectroscopic Diagnostics and an Arc Jet Heated Air Plasma

Spectral radiation measurements were made in the range of 200 to 900 nm across a section of the plenum of an arc jet wind tunnel using a series of optical fibers. The spectra contained line radiation from Oxygen and Nitrogen atoms and molecular radiation from N2(+), N2, and NO. Abel inversion technique is used to obtain radial distribution of the spectra. The analysis yielded radial profiles of the electronic excitation, vibrational and rotational temperatures of the flow field. Spectral fitting yielded branching ratios for different vibrational and rotational bands. Relatively mild flow conditions, i.e. enthalpy and mass flow rate, were used for prolonged measurements of up to and over two hours to establish the best experimental methods of temperature determinations. Signal to noise was improved by at least an order of magnitude enabling the molecular vibrational band heads of N2(+) (first negative system), N2 (second positive system), and NO (beta, gamma, delta, and epsilon systems) to be resolved in the lower ultraviolet wavelength regions. The increased signal to noise ratio also enabled partial resolution of the rotational lines of N2(+) and N2 in certain regions of minimal overlap. Comparison of the spectra with theoretical models such as the NEQAIR2 code are presented and show potential for fitting the spectra when reliable calibration is performed for the complete wavelength range.

Mack, Larry Howard, Jr.↗
NASA NTRS1982

Analysis of photometric spectra of 17 meteors

The initial phase of the photometry which involved 17 meteor spectra consisting of eight Geminid spectra, six Orionid spectra and three Eta Aquarid spectra is discussed. Among these 17 spectra it is found that the Geminid spectra are of the best quality and are used for the identification of the atomic lines and molecular bands that normally appear on video tape spectra. The data from the Geminid records are used for developing calibration techniques in photometry. The Orionid and Eta Aquarid spectra are chosen for early analysis because of the current interest in all physical and chemical data relating to Comet Halley.

Millman, P. M.↗
NASA NTRS2001

Research on Spectroscopy, Opacity, and Atmospheres

With this funding I produced a web site kurucz.harvard.edu that can also be accessed by FTP. it has a 73GB disk that holds all of my atomic and diatomic molecular data, my tables of distribution function opacities, my grids of model atmospheres, colors, fluxes, etc., my programs that are ready for distribution, and most of my recent papers. Atlases and computed spectra will be added as they are completed. New atomic and molecular calculations will be added as they are completed.

Kurucz, Robert L.↗
NASA NTRS1995

Molecular beam scattering from C-13 enriched Kapton and correlation with the EOIM-3 carousel experiment

Mass spectra of products emerging from identical samples of a C-13-enriched polyimide polymer (chemically equivalent to Kapton) under atomic oxygen bombardment in space and in the laboratory were collected. Reaction products unambiguously detected in space were CO-13, NO, (12)CO2, and (13)CO2. These reaction products and two others, H2O and CO-12, were detected in the laboratory, along with inelastically scattered atomic and molecular oxygen. Qualitative agreement was seen in the mass spectra taken in space and in the laboratory; the agreement may be improved by reducing the fraction of O2 in the laboratory molecular beam. Both laboratory and space data indicated that CO and CO2 products come preferentially from reaction with the imide component of the polymer chain, raising the possibility that the either component may degrade in part by the 'evaporation' of higher molecular weight fragments. Laboratory time-of-flight distributions showed: (1) incomplete energy accommodation of impinging O and O2 species that do not react with the surface; and (2) both hyperthermal and thermal CO and CO2 products, suggesting two distinct reaction mechanisms with the surface.

Minton, Timothy K.↗
DOE OSTI2024

Uncovering fast solid-acid proton conductors based on dynamics of polyanion groups and proton bonding strength

Achieving high proton conductivity in inorganic solids is key for advancing many electrochemical technologies, including low-energy nano-electronics and energy-efficient fuel cells and electrolyzers. A quantitative understanding of the physical traits of a material that regulate proton diffusion is necessary for accelerating the discovery of fast proton conductors. In this work, we have mapped the structural, chemical and dynamic properties of solid acids to the elementary steps of the Grotthuss mechanism of proton diffusion. Our approach combines ab initio molecular dynamics simulations, analysis of phonon spectra and atomic structure calculations. We have identified the donor–hydrogen bond lengths and the acidity of polyanion groups as key descriptors of local proton transfer and the vibrational frequencies of the cation framework as the key descriptor of lattice flexibility. The latter facilitates rotations of polyanion groups and long-range proton migration in solid acid proton conductors. The calculated lattice flexibility also correlates with the experimentally reported superprotonic transition temperatures. Using these descriptors, we have screened the Materials Project database and identified potential solid acid proton conductors with monovalent, divalent and trivalent cations, including Ag + , Sr 2+ , Ba 2+ and Er 3+ cations, which go beyond the traditionally considered monovalent alkali cations (Cs + , Rb + , K + , and NH 4 + ) in solid acids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1977

The aeronomy story: A memoir

Research in atmospheric physics leading to the identification of the metastable states of nitrogen is described. These forbidden nitrogen atomic molecular radiations were then identified in auroral spectra.

Kaplan, J.↗
NASA NTRS2001

Atomic Oxygen Abundance in Molecular Clouds: Absorption Toward Sagittarius B2

We have obtained high-resolution (approximately 35 km/s) spectra toward the molecular cloud Sgr B2 at 63 micrometers, the wavelength of the ground-state fine-structure line of atomic oxygen (O(I)), using the ISO-LWS instrument. Four separate velocity components are seen in the deconvolved spectrum, in absorption against the dust continuum emission of Sgr B2. Three of these components, corresponding to foreground clouds, are used to study the O(I) content of the cool molecular gas along the line of sight. In principle, the atomic oxygen that produces a particular velocity component could exist in any, or all, of three physically distinct regions: inside a dense molecular cloud, in the UV illuminated surface layer (PDR) of a cloud, and in an atomic (H(I)) gas halo. For each of the three foreground clouds, we estimate, and subtract from the observed O(I) column density, the oxygen content of the H(I) halo gas, by scaling from a published high-resolution 21 cm spectrum. We find that the remaining O(I) column density is correlated with the observed (13)CO column density. From the slope of this correlation, an average [O(I)]/[(13)CO] ratio of 270 +/- 120 (3-sigma) is derived, which corresponds to [O(I)]/[(13)CO] = 9 for a CO to (13)CO abundance ratio of 30. Assuming a (13)CO abundance of 1x10(exp -6) with respect to H nuclei, we derive an atomic oxygen abundance of 2.7x10(exp -4) in the dense gas phase, corresponding to a 15% oxygen depletion compared to the diffuse ISM in our Galactic neighborhood. The presence of multiple, spectrally resolved velocity components in the Sgr B2 absorption spectrum allows, for the first time, a direct determination of the PDR contribution to the O(I) column density. The PDR regions should contain O(I) but not (13)CO, and would thus be expected to produce an offset in the O(I)-(13)CO correlation. Our data do not show such an offset, suggesting that within our beam O(I) is spatially coexistent with the molecular gas, as traced by (13)CO. This may be a result of the inhomogeneous nature of the clouds.

Lis, D. C.↗
DOE OSTI2026

Electron–Ion Covariance Reveals Geometry-Resolved Inner-Shell Spectra in CS 2 Photodissociation

The chemical shifts of inner-shell atomic orbitals are highly sensitive to chemical bonding and molecular structure. In evolving systems, however, the spectra of distinct molecular species and geometries overlap, obscuring the underlying chemical dynamics. Here we demonstrate the use of electron–ion covariance analysis to combine the structural sensitivity of Coulomb explosion imaging with inner-shell spectroscopy, yielding geometry-specific spectra of transient and product species. We apply this approach to the excited state dynamics of CS 2 probed by ionization above the S 2p edge. Electron–ion covariance with time- and momentum-selected S + and S 2+ ions isolates distinct S 2p photoelectron spectra for ground-state CS 2 , bent photoexcited CS 2 , the CS photoproduct, and bare atomic sulfur ─ species whose spectra overlap strongly in the channel-averaged measurement. Clear chemical shifts are observed in the covariance photoelectron spectrum for each of these species, all of which are consistent with high-level calculations. Here, by extracting the atomic S contribution to the photoelectron spectrum in a finely time-resolved manner we can disentangle this contribution to the overall time-resolved photoelectron spectrum as the photodissociation proceeds. These results demonstrate the promise of electron–ion covariance as a general approach to geometry-resolved inner-shell spectroscopy, opening a route to tracking structural evolution through chemical shifts in complex photoexcited molecules.

Ionization↗