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NASA NTRS1979

Altered rock spectra in the visible and near infrared

The author has identified the following significant results. Visible and near-infrared (0.35 to 2.5 micron m) bidirectional reflection spectra recorded for a suite of well-characterized hydrothermally altered rock samples typically display well defined bands caused by both electronic and vibrational processes in the individual mineral constituents. Electronic transitions in the iron-bearing constituent minerals produce diagnostic minima near 0.43, 0.65, 0.85, and 0.93 micron m. Vibrational transitions in clay and water-bearing mineral constituents produce characteristic single or multiple features over limited spectral ranges near 1.4, 1.75, 1.9, 2.2, and 2.35 micron m. The most abundant feature-producing minerals present in these rocks are hematite, goethite, and alunite. Others frequently present are jarosite, kaolinite, potassium micas, pyrophyllite, montmorillonite, diaspore, and gypsum. The spectral region near 2.2 micron m is particularly important for detecting altered rocks by remote sensing.

Hunt, G. R.↗

DOE OSTI2022

Amplitude-mode spectroscopy of chemically injected and photogenerated charge carriers in semiconducting single-walled carbon nanotubes

In one-dimensional semiconductors such as conjugated polymers and semiconducting single-walled carbon nanotubes (s-SWCNTs), injected charge carriers (electrons or holes) can have profound impacts on both electronic conductivity and optical spectra, even at low carrier densities. Understanding charge-related spectral features is a key fundamental challenge with important technological implications. Here, we employ a systematic suite of experimental and theoretical tools to understand the mid-infrared charge signatures of heavily p-type doped polymer-wrapped s-SWCNTs. Across a broad range of nanotube diameters, we find that hole charge carriers induce strong Fano anti-resonances in mid-infrared transmission spectra that correspond to defect-related (D-band) and in-plane tangential (G-band) Raman-active vibrational modes, along with anti-resonances arising from infrared (IR)-active polymer and SWCNT modes. We employ 13C isotope-labeled s-SWCNTs and a removable wrapping polymer to clarify the relative intensities, energies, and sources of all observed anti-resonances. Simulations performed with the "amplitude mode model" are used to quantitatively reproduce Raman spectra and also help to explain the outsized intensity of the D-band anti-resonance, relative to the G-band, observed for both moderately and degenerately doped s-SWCNTs. Here, the results provide a framework for future studies of ground- and excited-state charge carriers in s-SWCNTs and a variety of low-dimensional materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Infrared Spectroscopy of Li + Solvation in EmimBF 4 and in Propylene Carbonate: Ab Initio Molecular Dynamics and Experiment

Infrared (IR) spectra of solutions of the lithium salt LiBF 4 in the ionic liquid 1-ethyl-3-methylimidazolium tetrafluoroborate (EmimBF 4 ) and in the organic solvent propylene carbonate (PC) are studied via infrared spectroscopy and ab initio molecular dynamics (AIMD) simulations. The measurements show that the major effects of LiBF 4 in both solutions, compared to their neat counterparts, are the appearance of a new broad band in the 300-450 cm -1 frequency region and a broadening of the IR structure in the 900-1200 cm -1 region with the development of a new peak at 980 cm -1 . Computational analysis indicates that hindered translational motions of Li + in its solvation cage are mainly responsible for the former, while the latter is due to Li + -induced structural changes and accompanying vibrational frequency shifts of constituent ions and molecules of the solutions. In addition, molecular motions in these and lower frequency regions are generally correlated, disclosing the collective nature of the vibrational dynamics, which involve multiple ions/molecules. Herein, detailed analysis of these features via AIMD simulations of the spectrum and its components arising from auto- and cross-correlations of motions of constituent molecular species, combined with generalized normal modes of the solutions and normal modes of small Li + -containing clusters, is presented. Furthermore, other minor spectral changes caused by the lithium salt as well as the interaction-induced effect on IR spectra are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1995

High spectral resolution remote sensing of canopy chemistry

Near infrared laboratory spectra have been used for many years to determine nitrogen and lignin concentrations in plant materials. In recent years, similar high spectral resolution visible and infrared data have been available via airborne remote sensing instruments. Using data from NASA's Airborne visible/Infrared Imaging Spectrometer (AVIRIS) we attempt to identify spectral regions correlated with foliar chemistry at the canopy level in temperate forests.

Aber, John D.↗

NASA NTRS1984

Laboratory infrared studies relevant to Io: A satellite to the planet Jupiter

To explain the unidentified spectral features of Io, as obtained by the Voyager infrared spectrometer experiment, the infrared absorption spectra of a number of stable sulfur and oxygen compounds was measured and compared to the Voyager data. Based on the reference absorption bands of Na2SO4 and possibly SO2, the infrared data on Io in the region 700 to 200 per cm appear to represent an emission spectrum. Given the strong evidence for an oxidized crustal environment and the presence of sodium in the Io torus, the absorption spectra of the tested materials support the probability of Na2SO4 occurrence on Io.

Khanna, R. K.↗

DOE OSTI2020

Deposition pressure dependent structural and optoelectronic properties of ex-situ boron-doped poly-Si/SiO x passivating contacts based on sputtered silicon

Among common methods to form polycrystalline silicon (poly-Si) films for passivating-contact solar cells, physical vapor deposition, in particular sputtering, is the safest one as it does not require any toxic gaseous precursors. One of the critical parameters to control the properties of sputtered silicon films is their deposition pressure. In this work, structural and optoelectronic characteristics of ex-situ boron-doped poly-Si/SiO x passivating contacts, formed from sputtered intrinsic amorphous silicon (a-Si) deposited at different pressures on top of SiO x /c-Si substrates and subjected to a high-temperature boron diffusion step, are investigated. The deposition rate and density of the as-deposited a-Si films increase with reducing pressure. Low-temperature photoluminescence spectra captured from the as-deposited samples at different pressures do not show typical emissions from hydrogenated a-Si. Meanwhile, their Fourier-transform infrared absorption spectra all show Si–H stretching modes, indicating that hydrogen had been initially incorporated into the chemical SiO x layers and eventually hydrogenated the a-Si/SiO x interfaces during the sputtering process. After the high-temperature boron-diffusion step, all hydrogen-related peaks disappear. Lower pressure films (1.5 and 2.5 mTorr) show more consistent improved performance after hydrogen treatments, compared to higher pressure films (4 and 5 mTorr). Overall, the resultant passivating contacts at 2.5 mTorr achieve a low single-side recombination current density Jo of ~9 fA/cm 2 , whereas their contact resistivity is still low at 15 mO cm 2 .

14 SOLAR ENERGY↗

NASA NTRS2000

Peripherally hydrogenated neutral polycyclic aromatic hydrocarbons as carriers of the 3 micron interstellar infrared emission complex: results from single-photon infrared emission spectroscopy

Infrared emission spectra of five gas-phase UV laser-excited polycyclic aromatic hydrocarbons (PAHs) containing aliphatic hydrogens are compared with the main 3.3 microns and associated interstellar unidentified infrared emission bands (UIRs). We show that neutral PAHs can account for the majority of the 3 microns emission complex while making little contribution to the other UIR bands; peripherally hydrogenated PAHs produce a better match to astrophysical data than do those containing methyl side groups; 3.4 microns plateau emission is shown to be a general spectral feature of vibrationally excited PAHs containing aliphatic hydrogens, especially those containing methyl groups; and finally, hot-band and overtone emissions arising from aromatic C-H vibrations are not observed in laboratory emission spectra, and therefore, in contrast to current assignments, are not expected to be observed in the UIRs.

NASA Discipline Exobiology↗

NASA NTRS1994

Spectral analysis of ALH 84001, a meteorite from Mars

ALH 84001 has recently been reclassified as a meteorite from Mars (SNC) and contains more than 90% orthopyroxene with minor chromite and accessory phases of augite, maskelynite, and carbonate. This meteorite represents a new class of igneous material from Mars. We have measured reflectance spectra of ALH 84001 as a chip as a powder, dry sieved to less than 125 microns to compare with previous spectral analyses of SNCs and remote observations of Mars. Spectra of the chip and powder in the visible-to-near-infrared region are shown. These spectra are composites of data measured with the RELAB bidirectional spectrometer from 0.3 to 2.55 microns and a Nicolet FTIR for longer wavelengths. As expected, the spectra of the chip have negative slopes and are significantly darker than the spectrum of the particulate sample, which has a positive slope. The strong absorptions near 1 micron and 2 microns are characteristic of low-Ca pyroxene and have band rninima of 0.925 microns and 1.930 microns. The strong absorption near 3 microns is characteristic of water. There is a distinct flattening in the spectrum between 1.0 and 1.5 microns indicating the presence of an additional absorption. This is interpreted to be the result of Fe(2+) in the M1 site of low-Ca pyroxene. Mid-infrared spectra showing the Christiansen feature and the reststrahlen bands are shown for spectra of the powder and of three different locations on the chip. These spectra exhibit several features in this range, some of which are associated with a specific region on the chip. Each of the spectra includes a doublet reststrahlen peak near 1100/cm, and peaks near 880 and 500/cm, which are typical for low-Ca pyroxenes. Weaker features at 940-1000/cm, 600-750/cm, and 530-560/cm are present in spectra from some locations on the chip, but not others, implying compositional and textural variation.

Bishop, J.↗

DOE OSTI2023

The crystal structure of feitknechtite (β-MnOOH) and a new MnOOH polymorph

Studies suggest that feitknechtite (β-MnOOH) is a prevalent, and perhaps necessary, intermediate phase during the synthesis of birnessite-like phases, the abiotic oxidation of Mn2+, and the transformation of biogenic hexagonal phyllomanganates to more complex Mn oxides in laboratory and natural systems. Researchers have generally described feitknechtite as consisting of pyrochroite-like (or cadmium iodide-like) Mn-O octahedral layers, but a detailed crystal structure has not been reported. For this work, we used TEM/SAED and powder XRD and Rietveld refinements to derive the unit cell and, for the first time, report a complete structure description for feitknechtite (β-MnOOH). Rietveld refinements were also completed for three natural feitknechtite/hausmannite samples, and time-resolved synchrotron XRD experiments were used to follow the thermal transformation of feitknechtite to hausmannite. Additionally, we identified and report the structure for a second, and perhaps novel, MnOOH polymorph (proposed designation ε-MnOOH), mixed with the synthetic feitknechtite, that is similar to β-MnOOH but with a different layer stacking.

58 GEOSCIENCES↗

NASA NTRS1971

An interim report on remote sensing of environmental pollutants with a Fourier interference spectrometer.

A small Fourier interference spectrometer for sensing environmental pollutants from spacecraft has been developed at the Jet Propulsion Laboratory. The instrument is intended for obtaining high spectral resolution infrared absorption spectra in the 1.2 to 5.5 micron region at speeds sufficiently high for medium altitude orbital satellite surveys. The paper reviews basic details of the instrument servo and infrared detection systems, previously described, as well as recent developments. In particular, the data-handling system, data reduction techniques and optical tolerance problems are discussed. Preliminary results are included.

Schindler, R. A.↗

DOE OSTI2025

Investigating Np(VI) Nitrate Speciation Control through Temperature and Optical Spectroscopy

Numerous areas of nuclear processing, such as radioisotope production, nuclear waste remediation, and separations, depend upon the speciation of f-elements in the solution state. However, fundamental knowledge of the actinides─particularly Np─lags behind most of the elements on the periodic table. Despite the importance of Np(VI) chemistry in separations and nuclear processing, its speciation in HNO 3 remains uncertain. This work addresses some of these gaps by investigating the effect of HNO 3 concentration and temperature on the spectra and speciation of the Np(VI) nitrate system. Six samples of Np in 1 to 10 M HNO 3 were prepared and treated with (NH 4 ) 2 [Ce(NO 3 ) 6 ] to stabilize the hexavalent oxidation state. The absorbance spectrum of the 10 M HNO 3 is drastically different from the spectra of the other samples; the 10 M spectrum indicates coordination of nitrate ligands to the Np(VI)O 2 2+ ion to form a complex with high symmetry. Additionally, absorbance spectra were recorded over the temperature range of 15 to 40 °C, and systematic increases and decreases in certain spectral features of the ultraviolet–visible (UV–vis)–near-infrared (NIR) spectra are present in the spectra. The difference in spectral features suggests that Np(VI) nitrate speciation depends on temperature. Dilution studies of this sample were monitored with UV–vis–NIR and Raman spectroscopies. Spectral data indicate the presence of multiple complexes with different symmetries, including a high-symmetry complex with an inversion center. As samples are diluted and aquo ligands replace nitrate ligands bound to the Np(VI) neptunyl cation, changes in spectroscopic signals indicate a decrease in the high-symmetry nitrate complex and an increase in the lower-symmetry aquo complex. Additionally, the Raman band associated with the Np(VI)O 2 2+ symmetric stretch broadens with dilution and is fitted with two peaks. These peaks are assigned to Np(VI) aquo and nitrato complexes, indicating that this vibrational mode is sensitive to the coordination environment of the Np(VI) neptunyl cation and that contributions from these two Np(VI) complexes can be distinguished. This unique experimental data could be used to advance computational models describing the electronic transitions of complex actinyl ions.

Absorption↗

NASA NTRS1985

Airborne atmospheric electricity experiments

During the 1984 U2 spring flight program, lightning spectra were measured in the wavelengths from 380 nm to 900 nm with a temporal resolution of 5 ms. With this capability, researchers simultaneously acquired both visible near-infrared lightning spectra on a pulse to pulse basis, so that the spectral variability within a flash, as well as flash to flash variations, can be studied. Preliminary results suggest that important variations do occur, particularly in the strengths of the hydrogen and singly ionized nitrogen emission lines. Also, the results have revealed significant differences in the integrated energy distributions between the lightning spectra measured above clouds and the spectral measurements of cloud-to-ground lightning made at the ground. In particular, the ratio of the energy in the near-IR to that in the visible is around 1 to 2 for cloud top spectra versus about 1/3 for surface observations. Detailed analyses of the 1984 lightning spectral data is being conducted. This data should provide improved understanding about the optical transmission properties of thunderclouds and the physics of the lightning discharge process. Efforts continue on developing and testing background signal removal algorithms using U2 spectometer and optical array sensor day-flight data sets. The goal of this research is to develop an algorithm satisfying Lightning Mapper Sensor requirements.

Blakeslee, R. J.↗

DOE OSTI2021

Infrared fluorescent coatings

The present invention provides for a composition comprising a pigment, wherein the composition is suitable for coating a surface that is, or is expected to be, exposed to the sun. The pigment comprises particles that fluoresce in sunlight, thereby remaining cooler in the sun than coatings pigmented with non-fluorescent particles. The particles comprise solids that fluoresce or glow in the visible or near infrared (NIR) spectra, or that fluoresce when doped. Suitable dopants include, but are not limited to, ions of rare earths and transition metals. A coating composition includes: (i) a film-forming resin; (ii) an infrared reflective pigment; and (iii) an infrared fluorescent pigment different from the infrared reflective pigment. When the coating composition is cured to form a coating and exposed to radiation comprising fluorescence-exciting radiation, the coating has a greater effective solar reflectance (ESR) compared to the same coating exposed to the radiation comprising fluorescence-exciting radiation except without the infrared fluorescent pigment. A multi-layer coating including the coating composition, and a substrate at least partially coated with the coating composition is also disclosed. A method of reducing temperature of an article includes applying the coating composition to at least a portion of the article.

Zalich, Michael Andrew↗

DOE OSTI2023

Infrared fluorescent coatings

Zalich, Michael Andrew↗

NASA NTRS1992

Atmospheric and spectroscopic research in the far infrared

The University of Oregon (UO) has been a major participant in the development of far infrared spectroscopic research of the stratosphere for the purpose of understanding the ozone layer processes. The UO has had a 15-year collaboration with the Italian group of B. Carli, and have participated in the 1978/79 Sub-millimeter Infrared Balloon Experiment (SIBEX), in the Balloon Intercomparison Campaign, (BIC), in the Infrared Balloon Experiment (IBEX), and in the recently concluded Far Infrared Experiment for UARS Correlative Measurements (FIREX). Both IBEX and FIREX programs were conducted in collaboration with NASA Langley, and were designed as validation flights in support of the Upper Atmosphere Research Satellite (UARS) Program. The technique of atmospheric far infrared spectroscopy offers two important advantages. First, many chemically important species can be measured simultaneously and co-spatially in the atmosphere. Second, far infrared atmospheric spectra can be obtained in thermal emission without reference to the sun's position, enabling full diurnal and global coverage. Recent improvements in instrumentation, field measurements, and molecular concentration retrieval techniques are now making the far infrared a mature measurement technology. This work to date has largely focused on balloon-based studies, but the future efforts will focus also on satellite-based experiments. A program of research in the following general areas was proposed: Laboratory Pressure broadening coefficient studies; specialized detector system assembly and testing; and consultation and assistance with instrument and field support. The proposal was approved and a three-year research grant titled 'Atmospheric and Spectroscopic Research in the Far Infrared' was awarded. A summary of technical accomplishments attained during the grant period are presented.

Park, Kwangjai↗

NASA NTRS1961

THE INTERPRETATION OF ULTRAVIOLET SPECTRA OF PLANETARY ATMOSPHERES AND THE NEAR-INFRARED CO SUB 2 BANDS OF VENUS

Ultraviolet spectra of planetary atmospheres and the near infrared carbon dioxide bands of venus

ABSORPTION SPECTRUM↗

NASA NTRS1994

Hydrous carbonates on Mars? Evidence from Mariner 6/7 infrared spectrometer and ground-based telescopic spectra

Absorption features at 2.28 and 5.4 micrometers identified in Mariner 6/7 infrared spectrometer and terrestrial telescopic spectra are consistent with the spectra of hydrous magnesium carbonates such as hydromagnesite and artinite. Spectral characteristics of these hydrous carbonates are different from those of the anhydrous carbonates, as the former do not have the strong spectral features typically associated with anhydrous carbonates such as calcite and siderite. Theoretical mixing indicates that, depending on the type of hydrous carbonate, 10-20 wt % can be incorporated into the regolith without contradicting the spectral observations or the Viking x ray fluorescence chemical analysis. Hydrous carbonates form as weathering products of mafic minerals in the presence of H2O and CO2, even in the Antarctic. Their formation as evaporite minerals from either original magmas or hydrothermally altered rocks is consistent with the Martian environment, provided liquid water is or has been at least transiently present. On Earth, formation of hydrous Mg carbonates is associated with the production of amorphous iron oxides, which is consistent with both the environment and the inferred surface mineralogy of Mars. These minerals are about 60 wt % H2O, CO3, and OH; if they are abundant everywhere at the 10% level, then about 6% of the surface weight could be volatiles bound in this type of mineral. Although the spectroscopic evidence for anhydrous carbonates is scant, the possible presence of hydrous carbonates provides an appealing mechanism for the existence of carbonates on Mars.

Calvin, Wendy M.↗

NASA NTRS1990

Study of the polyoxymethylene and its sputtered fragments: Implications for comets

Laboratory mass spectra of sputtered polyoxymethylene (POM) reveals a fragmentation pattern consistent with observed peaks in the PICCA experiment on board the Giotto spacecraft. Both commercially available POM and radiation synthesized POM have been used in the studies. Synthesized POM was identified using infrared absorption spectra after proton irradiation of H2CO ice on silicate grains at 20 K. Laboratory results suggest that similar type sputtering is a possible mechanism for removing species from comet grains.

Moore, Marla H.↗