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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Submillimeter and Far-Infrared Spectroscopy of M17 and S106: UV-Heated, Quiescent Molecular Gas?

Measurements of CO line emission toward the interface between molecular cloud and HII region in M17, and the center of the bipolar nebula S106 are discussed. The warm quiescent molecular gas is in the interface between the exciting OB stars and the surrounging molecular cloud. Comparison of the submillimeter, far-IR, and millimeter CO line intensities and profiles suggests a model in which clumps of relatively cool gas (T = 50 K) have warm surfaces or are embedded in a warm surrounding medium. Heating of the warm, quiescent molecular gas by collisions with dust grains can be excluded. Slow shocks or heating by photoelectrons are possible. The most promising mechanism is photoelectric heating. The existence of a substantial amount of warm, quiescent molecular gas in UV illuminated regions may be of importance locally in most OB star formation regions and globally in external galaxies with large rates of star formation.

Harris, A. I.↗
DOE OSTI2021

Site-Selective Real-Time Observation of Bimolecular Electron Transfer in a Photocatalytic System Using L-Edge X-Ray Absorption Spectroscopy

Here, time-resolved X-ray absorption spectroscopy has been utilized to monitor the bimolecular electron transfer in a photocatalytic water splitting system. This has been possible by uniting the local probe and element specific character of X-ray transitions with insights from high-level ab initio calculations. The specific target has been a heteroleptic [Ir III (ppy) 2 (bpy)] + photosensitizer, in combination with triethylamine as a sacrificial reductant and Fe 3 (CO) 12 as a water reduction catalyst. The relevant molecular transitions have been characterized via high-resolution Ir L-edge X-ray absorption spectroscopy on the picosecond time scale and restricted active space self-consistent field calculations. The presented methods and results will enhance our understanding of functionally relevant bimolecular electron transfer reactions and thus will pave the road to rational optimization of photocatalytic performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

Submillimeter and far-infrared line observations of M17 SW - A clumpy molecular cloud penetrated by ultraviolet radiation

Millimeter, submillimeter, and far-IR spectroscopic observations of the M17 SW star formation region are reported. Strong forbidden C II 158 micron and CO J = 7 - 6 line emission arises in an H II region/molecular cloud interface of several pc thickness. Weaker forbidden C II emission appears to be extended over 15 pc throughout the molecular cloud. CO J = 14 - 13 and forbidden O I 145 micron spectra indicate high temperatures and densities for both molecular and atomic gas in the interface. The results require the molecular cloud near the interface to be clumpy or filamentary. The extended forbidden C II emission throughout the molecular cloud has a level around 20 times higher than expected from a single molecular cloud interface exposed to an ultraviolet radiation field typical of the solar neighborhood. The high gas temperature of molecular material in the UV-illuminated interface region suggests that CO self-shielding and heating of CO by photoelectrons are important.

Stutzki, J.↗
DOE OSTI2021

Simulations of the IR and Raman spectra of water confined in amorphous silica slit pores

Water in nano-scale confining environments is a key element in many biological, material, and geological systems. The structure and dynamics of the liquid can be dramatically modified under these conditions. Probing these changes can be challenging, but vibrational spectroscopy has emerged as a powerful tool for investigating their behavior. A critical, evolving component of this approach is a detailed understanding of the connection between spectroscopic features and molecular-level details. In this paper, this issue is addressed by using molecular dynamics simulations to simulate the linear infrared (IR) and Raman spectra for isotopically dilute HOD in D 2 O confined in hydroxylated amorphous silica slit pores. The effect of slit-pore width and hydroxyl density on the silica surface on the vibrational spectra is also investigated. The primary effect of confinement is a blueshift in the frequency of OH groups donating a hydrogen bond to the silica surface. This appears as a slight shift in the total (measurable) spectra but is clearly seen in the distance-based IR and Raman spectra. Analysis indicates that these changes upon confinement are associated with the weaker hydrogen-bond accepting properties of silica oxygens compared to water molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Vibrational Probe at the Electrochemical Interface: Dependence on Plasmon Coupling and Potential of the Lineshape in Two-Dimensional Infrared Spectroscopy

Two-dimensional infrared spectroscopy of vibrational probes at an electrode surface shows promise for studying the structural dynamics at an active electrochemical interface. This interface is a complex environment where the solution structures in response to the applied potential. A strategy for achieving the necessary monolayer sensitivity is to use a plasmonically active electrode, which enhances the electromagnetic fields that produce the spectroscopic response. Here, in this study, we show how the coupling between the plasmon and the vibrations of the molecular monolayer impacts the FTIR and 2D IR spectroscopy, with an emphasis on the electrochemical potential difference spectra. We show how mixing between the vibrational and plasmonic states gives rise to the distortions that are observed in these measurements. This provides an important step toward 2D IR measurements of vibrational probes at the electrochemical interface as a tool for probing the structural dynamics in the double layer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Tea ( Camellia sinensis ) Extract-Mediated Green Synthesis of Co 3 O 4 and Co 3 O 4 @Graphene Nanocomposites for Multifunctional Applications in Pollutant Degradation, Sensing, and Energy Storage

A novel solution-mixing method was proposed to synthesize Co 3 O 4 /graphene nanocomposites (Co 3 O 4 @Gr) using a green tea leaf (Camellia sinensis) extract as the reducing agent. XRD analysis shows that the as-prepared Co 3 O 4 @Gr exhibits a cubic spinel crystal structure. From morphological analysis, the obtained Co 3 O 4 NS forms spherical clusters that are uniformly distributed on the graphene surface. FT-IR and Raman analyses confirmed the strong molecular and vibrational interactions between the Co 3 O 4 NS and Gr. The suppressed PL intensity peak of the Co 3 O 4 @Gr NCs indicated significant inhibition in the recombination of charge carriers between the hybrid orbitals within the composites. As a result, the catalytic efficiency of Co 3 O 4 @Gr NCs increased to 80% compared to pristine Co 3 O 4 , which exhibited only 45% efficiency against methylene blue (MB) dye. Moreover, the as-prepared NCs exhibited a detection limit of 0.01−224 μM, demonstrating a superior low-DPA detection with high sensitivity. The Co 3 O 4 @Gr/GCE exhibits admirable selectivity for various pesticides, fungicides, and metal ions, with outstanding reproducibility and stability. From electrochemical investigations, the highest specific capacitance values of the as-synthesized Co 3 O 4 @Gr were 349 F/g at a scan rate of 5 mV/s and 158 F/g at a current density of 1 A/g.

Capacitors↗
DOE OSTI2021

Interfacial Reactivity and Speciation Emerging from Na-Montmorillonite Interactions with Water and Formic Acid at 200 °C: Insights from Reactive Molecular Dynamics Simulations, Infrared Spectroscopy, and X-ray Scattering Measurements

Reactive organic fluid - mineral interactions at elevated temperatures contribute to the evolution of planetary matter. One of the less studied but important transformations in this regard involves the reactions of formic acid with naturally occurring clays such as sodium montmorillonite. To advance a mechanistic understanding of these interactions, we use ReaxFF reactive molecular dynamics simulations in conjunction with infrared (IR) spectroscopy and X-ray scattering experiments to investigate the speciation behavior of water-formic acid mixtures on sodium montmorillonite interfaces at 473 K and 1 atm. Using a newly developed reactive forcefield, we show that the experimental IR spectra of unreacted and reacted mixture can be accurately reproduced by ReaxFF/MD. We further benchmark the simulation predictions of sodium carbonate and bicarbonate formation in the clay interlayers using Small and Wide-Angle X-ray Scattering measurements. Subsequently, leveraging the benchmarked forcefield, we interrogate the pathway of speciation reactions with emphasis on carbonate, formate, and hydroxide groups elucidating the energetics, transition states, intermediates, and preferred products. Further, we also delineate the differences in reactivities and catalytic effects of clay edges, facets, and interlayers owing to their local chemical environments, which have far reaching consequences in their speciation behavior. The experimental and simulation approaches described in this study and the transferable forcefields can be applied translationally to advance the science of clay-fluid interactions for several applications including subsurface fluid storage and recovery and clay-pollutant dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

Infrared measurements of stratospheric composition

The observational techniques and results of IR measurements of the minor and trace molecular composition of the lower stratosphere are reviewed. Emphasis is given to those theoretical aspects of the formation of emission and absorption spectra which affect the quantitative interpretation of observational data in terms of the vertical distribution of observed molecular species. The principal experimental techniques currently being used are briefly reviewed, followed by a detailed summary of current knowledge of the abundances and spatial variability of the known minor constituents. The question of the determination of the minimum detectable concentration of a constituent molecule and its relationship to the instrumental parameters, the molecular transition intensities, and observation geometry is discussed; upper limit concentrations are given for some additional species of importance in current stratospheric studies.

Farmer, C. B.↗
NASA NTRS1985

Spectroradiometric calibration of the Thematic Mapper and Multispectral Scanner system

The effects of the atmosphere on propagating radiation must be known in order to calibrate an in orbit sensor using ground based measurements. A set of model atmosphere parameters, applicable to the White Sands (New Mexico) area is defined with particular attention given to those parameters which are required as input to the Herman Code. The radial size distribution, refractive index, vertical distribution, and visibility of aerosols are discussed as well as the molecular absorbers in the visible and near IR wavelength which produce strong absorption lines. Solar irradiance is also considered.

Palmer, J. M.↗
NASA NTRS1992

Effect of atmospheric extinction on laser rangefinder performance at 1.54 and 0.6 microns

Extinction of laser rangefinder (LRF) pulses by the atmosphere depends on the wavelength, weather conditions, and aerosol concentration along the optical path. In the IR, extinction is due to absorption by molecular constituents and scattering and absorption by aerosols. The total atmospheric extinction alpha(lambda) is the sum of the molecular and aerosol contributions, alpha(sub m)(lambda)and Alpha(sub a)(lambda). We present simple expressions for alpha(sub m)(lambda) and alpha(sub a)(lambda) for two LRF sources: Er:glass and CO2 which operate at 1.54 and 10.6 microns, respectively. The expressions are based on accepted models of atmospheric aerosols and molecular extinction and give an estimate of alpha(lambda) as a function of standard meteorological parameters, assuming horizontal beam propagation. Signal-to-noise ratios of LRF returns, measured from a reference target under different weather conditions are compared to predictions based on the estimate of alpha(lambda).

Hutt, D. L.↗
NASA NTRS1993

Dust temperature distributions in star-forming condensations

The FIR spectra of the central IR condensations in the dense cores of molecular clouds AFGL 2591. B335, L1551, Mon R2, and Sgr B2 are reanalyzed here in terms of the distribution of dust mass as a function of temperature. FIR spectra of these objects can be characterized reasonably well by a given functional form. The general shapes of the dust temperature distributions of these objects are similar and closely resemble the theoretical computations of de Muizon and Rouan (1985) for a sample of 'hot centered' clouds with active star formation. Specifically, the model yields a 'cutoff' temperature below which essentially no dust is needed to interpret the dust emission spectra, and most of the dust mass is distributed in a broad temperature range of a few tens of degrees above the cutoff temperature. Mass, luminosity, average temperature, and column density are obtained, and it is found that the physical quantities differ considerably from source to source in a meaningful way.

Xie, Taoling↗
NASA NTRS1993

Infrared luminosity functions for the young stellar population associated with the L1641 molecular cloud

Results are reported of a deep near-IR imaging survey which samples 0.77 sq deg of the L1641 star-forming complex and reaches 5 sigma limits at J (1.25 micron,), H (1.65 micron), and K (2.2 microns) of 16.8, 15.8, and 14.7 mag, respectively. A population of about 1500 stars spread throughout the cloud, seven small aggregates comprised of 10-50 stars whose typical projected surface densities exceed that of the distributed population by factors of 4-10, and a heretofore unknown, partially embedded dense cluster comprised of about 150 stars are identified. Analysis of the distribution of (J-H), (H-K), and (R-I) colors for these groups suggest that, in all cases, the stellar populations are dominated by solar-type PMS stars which appear to contain a mix of objects analogous to weak-line T Tauri stars. The present observed luminosity functions are based on reddening-corrected J-band magnitude.

Strom, Karen M.↗
NASA NTRS1979

The effect of paleoatmospheric ozone on surface temperature

Photochemical and radiative-convective calculations are performed to evaluate the influence of ozone in determining the surface temperature of the paleoatmosphere prior to the buildup of molecular oxygen to its present atmospheric level. Possible effects of atmospheric dynamics on the photochemistry and thermal structure of the paleoatmosphere are neglected, and the present atmospheric values are assumed for the tropospheric water-vapor relative-humidity distribution and lapse rate as well as for the fractional cloud amount and cloud reflectivity. It is found that the radiative effects (at IR and solar wavelengths) of ozone for a molecular oxygen level of one-tenth the present atmospheric level resulted in a globally averaged surface-temperature increase of about 4.5 K for the present solar constant. Implications of the results for paleoclimate are briefly considered.

Levine, J. S.↗
DOE OSTI2022

Interpretation of Ir L-edge isotropic x-ray absorption spectra across the pressure-induced dimerization transition in hyper-honeycomb beta-Li2IrO3

The extended nature of atomic 5d orbitals, together with a relatively short ~ 3 °A Ir-Ir distance across edge-shared octahedra in honeycomb iridate lattices, leads to a tendency to disrupt the local, spin-orbit entangled jeff = 1 2 moments of Ir4+ ions in favor of dimerization and formation of molecular orbitals, especially upon lattice compression. The sensitivity of Ir L-edge spectroscopy to both spin-orbit entanglement in jeff states and quenching of orbital degrees of freedom in dimerized states, results in a peculiar evolution of x-ray absorption spectra across dimerization transitions including energy shifts in opposite direction for L3 and L2 leading absorption edges, and substantial changes in their isotropic branching ratio. We present a theoretical description of the evolution of 5d electronic states, and related x-ray absorption spectra, in going from the single ion to the dimerized limit. The calculations reproduce the experimental results for hyper-honeycomb β-Li2IrO3[1, 2] and shed light into the weakening of the coupling between spin and orbital degrees of freedom as the strength of dimerization increases. The results provide a basis for interpretation of L-edge xray absorption spectra in 5d systems where competition between formation of local jeff states and molecular orbitals is at play.

van Veenendaal, Michel↗
NASA NTRS2005

Retrieval of Atmospheric CO2 Column from Ground-based Near IR Spectra of the Sun

This grant has supported a graduate research assistant stipend for Zhonghua Yang, a geochemistry Ph.D. student at Caltech. In this project, we have significantly improved the retrieval of atmospheric column CO2 (and molecular oxygen) from ground-based, high resolution near-IR solar transmission spectra. This work has greatly benefited from interactions with Dr. Geoffrey Toon and Stan Sander of NASA's Jet Propulsion Laboratory and with James T. Randerson, University of California - Irvine. The results from this study are summarized in three publications, reprints of which are enclosed in with this report.

Wennberg, Paul↗
NASA NTRS2008

Laser Infrared Desorption Spectroscopy to Detect Complex Organic Molecules on Icy Planetary Surfaces

Laser Desorption-Infrared Spectroscopy (LD-IR) uses an IR laser pulse to desorb surface materials while a spectrometer measures the emission spectrum of the desorbed materials (Figure 1). In this example, laser desorption operates by having the incident laser energy absorbed by near surface material (~10 microns in depth). This desorption produces a plume that exists in an excited state at elevated temperatures. A natural analog for this phenomenon can be observed when comets approach the sun and become active and individual molecular emission spectra can be observed in the IR [1,2,3,4,5]. When this occurs in comets, the same species that initially emit radiation down to the ground state are free to absorb it, reducing the amount of detectable emission features. The nature of our technique results in absorption not occurring, because the laser pulse could easily be moved away form the initial desorption plume, and still have better spatial resolution then reflectance spectroscopy. In reflectance spectroscopy, trace components have a relatively weak signal when compared to the entire active nature of the surface. With LDIR, the emission spectrum is used to identify and analyze surface materials.

Laser Desorption-Infrared Spectroscopy↗