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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

High-throughput prediction of eucalypt lignin syringyl/guaiacyl content using multivariate analysis: A comparison between mid-infrared, near-infrared, and Raman spectroscopies for model development

Background: In order to rapidly and efficiently screen potential biofuel feedstock candidates for quintessential traits, robust high-throughput analytical techniques must be developed and honed. The traditional methods of measuring lignin syringyl/guaiacyl (S/G) ratio can be laborious, involve hazardous reagents, and/or be destructive. Vibrational spectroscopy can furnish high-throughput instrumentation without the limitations of the traditional techniques. Spectral data from mid-infrared, near-infrared, and Raman spectroscopies was combined with S/G ratios, obtained using pyrolysis molecular beam mass spectrometry, from 245 different eucalypt and Acacia trees across 17 species. Iterations of spectral processing allowed the assembly of robust predictive models using partial least squares (PLS). Results: The PLS models were rigorously evaluated using three different randomly generated calibration and validation sets for each spectral processing approach. Root mean standard errors of prediction for validation sets were lowest for models comprised of Raman (0.13 to 0.16) and mid-infrared (0.13 to 0.15) spectral data, while near-infrared spectroscopy led to more erroneous predictions (0.18 to 0.21). Correlation coefficients (r) for the validation sets followed a similar pattern: Raman (0.89 to 0.91), mid-infrared (0.87 to 0.91), and near-infrared (0.79 to 0.82). These statistics signify that Raman and mid-infrared spectroscopy led to the most accurate predictions of S/G ratio in a diverse consortium of feedstocks. Conclusion: Eucalypts present an attractive option for biofuel and biochemical production. Given the assortment of over 900 different species of Eucalyptus and Corymbia , in addition to various species of Acacia , it is necessary to isolate those possessing ideal biofuel traits. This research has demonstrated the validity of vibrational spectroscopy to efficiently partition different potential biofuel feedstocks according to lignin S/G ratio, significantly reducing experiment and analysis time and expense while providing non-destructive, accurate, global, predictive models encompassing a diverse array of feedstocks.

09 BIOMASS FUELS↗
DOE OSTI2015

Maskelynite formation via solid-state transformation: Evidence of infrared and x-ray anisotropy

We present optical microscopy, micro-Raman spectroscopy, nuclear magnetic resonance (NMR) spectroscopy, high-energy X-ray total scattering experiments, and micro-Fourier transform infrared (micro-FTIR) spectroscopy on shocked labradorite from the Lonar Crater, India. We show that maskelynite of shock class 2 is structurally more similar to fused glass than to crystalline plagioclase. However, there are slight but significant differences – preservation of original pre-impact igneous zoning, anisotropy at Infrared wavelengths, X-ray anisotropy, and preservation of some intermediate range order – which are all consistent with a solid-state transformation formation of maskelynite.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Quantitative Infrared Absorption Spectra and Vibrational Assignments of Crotonaldehyde and Methyl Vinyl Ketone Using Gas-Phase Mid-Infrared, Far-Infrared, and Liquid Raman Spectra: s-cis vs s-trans Composition Confirmed via Temperature Studies and ab Initio Methods

Methyl vinyl ketone (MVK) and crotonaldehyde are chemical isomers; both are also important species in tropospheric chemistry. We report quantitative vapor-phase infrared spectra of crotonaldehyde and MVK vapors over the 540-6500 cm-1 range. Vibrational assignments of all fundamental modes are made for both molecules based on far- and mid-infrared vapor-phase spectra, liquid Raman spectra, along with density functional theory and ab initio MP2 and high energy-accuracy compound theoretical models (W1BD). Theoretical results indicate that at room temperature the crotonaldehyde equilibrium mixture is approximately 97% s-trans and only 3% s-cis conformer. Nearly all observed bands are thus associated with the s-trans conformer, but a few appear to be uniquely associated the s-cis conformer, notably ν16c at 730.90 cm-1, which displays a substantial intensity increase with temperature (62% upon going from 5 to 50 oC). The intensity of the corresponding mode of the s-trans conformer decreases with temperature. Under the same conditions, the MVK equilibrium mixture is approximately 69% s-trans conformer and 31% s-cis. W1BD calculations indicate that for MVK this is one of those (rare) cases where there are comparable populations of both conformers, ~doubling the number of observed bands and exacerbating the vibrational assignments. We uniquely assign the bands associated with both the MVK s-cis conformer as well as those of the s-trans, thus completing the vibrational analyses of both conformers from the same set of experimental spectra. Integrated band intensities are reported for both molecules along with global warming potential values. Using the quantitative IR data, potential bands for atmospheric monitoring are also discussed.

Lindenmaier, Rodica↗
DOE OSTI2015

Enhanced optical nonlinearities in the near-infrared using III-nitride heterostructures coupled to metamaterials

We use planar metamaterial resonators to enhance, by more than two orders of magnitude, the optical second harmonic generation, in the near infrared, obtained from intersubband transitions in III-Nitride heterostructures. The improvement arises from two factors: employing an asymmetric double quantum well design and aligning the resonators’ cross-polarized resonances with the intersubband transition energies. The resulting nonlinear metamaterial operates at wavelengths where single photon detection is available, and represents a new class of sources for quantum photonics related phenomena.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Infrared optical absorption in low-spin Fe 2+ -doped SrTiO 3

Band gap engineering in SrTiO3 and related titanate perovskites has long been explored due to the intriguing properties of the materials for photocatalysis and photovoltaic applications. A popular approach in the materials chemistry community is to substitutionally dope aliovalent transition metal ions onto the B site in the lattice to alter the valence band. However, in such a scheme there is limited control over the dopant valence, and compensating defects often form. Here we demonstrate a novel technique to controllably synthesize Fe2+- and Fe3+-doped SrTiO3 thin films without formation of compensating defects by co-doping with La3+ ions on the A site. We stabilize Fe2+-doped films by doping with two La ions for every Fe dopant, and find that the Fe ions exhibit a low-spin electronic configuration, producing optical transitions in the near infrared regime and degenerate doping. The novel electronic states observed here offer a new avenue for band gap engineering in perovskites for photocatalytic and photovoltaic applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Far-infrared Properties of Infrared-bright Dust-obscured Galaxies Selected with IRAS and AKARI Far-infrared All-sky Survey

We investigate the star-forming activity of a sample of infrared (IR)-bright dust-obscured galaxies (DOGs) that show an extreme red color in the optical and IR regime, (i−[22]){sub AB}>7.0. Combining an IR-bright DOG sample with the flux at 22 μm > 3.8 mJy discovered by Toba and Nagao with the IRAS faint source catalog version 2 and AKARI far-IR (FIR) all-sky survey bright source catalog version 2, we selected 109 DOGs with FIR data. For a subsample of seven IR-bright DOGs with spectroscopic redshifts (0.07<z<1.0) that were obtained from the literature, we estimated their IR luminosity, star formation rate (SFR), and stellar mass based on the spectral energy distribution fitting. We found that (1) the WISE 22 μm luminosity at the observed frame is a good indicator of IR luminosity for IR-bright DOGs and (2) the contribution of the active galactic nucleus to IR luminosity increases with IR luminosity. By comparing the stellar mass and SFR relation for our DOG sample and the literature, we found that most of the IR-bright DOGs lie significantly above the main sequence of star-forming galaxies at similar redshift, indicating that the majority of IRAS- or AKARI-detected IR-bright DOGs are starburst galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Automated High-Pressure Titration System with In Situ Infrared Spectroscopic Detection

A fully automated titration system with infrared detection was developed for investigating interfacial chemistry at high pressures. The apparatus consists of a high-pressure fluid generation and delivery system coupled to a high-pressure cell with infrared optics. A manifold of electronically actuated valves is used to direct pressurized fluids into the cell. Precise reagent additions to the pressurized cell are made with calibrated tubing loops that are filled with reagent and placed in-line with the cell and a syringe pump. The cell’s infrared optics facilitate both transmission and attenuated total reflection (ATR) measurements to monitor bulk-fluid composition and solid-surface phenomena such as adsorption, desorption, complexation, dissolution, and precipitation. Switching between the two measurement modes is accomplished with moveable mirrors that direct radiation from a Fourier transform infrared spectrometer into the cell along transmission or ATR light paths. The versatility of the high-pressure IR titration system is demonstrated with three case studies. First, we titrated water into supercritical CO2 (scCO2) to generate an infrared calibration curve and determine the solubility of water in CO2 at 50 °C and 90 bar. Next, we characterized the partitioning of water between a montmorillonite clay and scCO2 at 50 °C and 90 bar. Transmission-mode spectra were used to quantify changes in the clay’s sorbed water concentration as a function of scCO2 hydration, and ATR measurements provided insights into competitive residency of water and CO2 on the clay surface and in the interlayer. Finally, we demonstrated how time-dependent studies can be conducted with the system by monitoring the carbonation reaction of forsterite (Mg2SiO4) in water-bearing scCO2 at 50 °C and 90 bar. Immediately after water dissolved in the scCO2, a thin film of adsorbed water formed on the mineral surface, and the film thickness increased with time as the forsterite began to dissolve. However, after approximately 2.5 hours, the trend reversed, and a carbonate precipitate began to form on the forsterite surface, exposing dramatic chemical changes in the thin-water film. Collectively, these applications illustrate how the high-pressure IR titration system can provide molecular-level information about the interactions between variably wet scCO2 and minerals relevant to underground storage of CO2 (geologic carbon sequestration). The apparatus could also be utilized to study high-pressure interfacial chemistry in other areas such as catalysis, polymerization, food processing, and oil and gas recovery.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2016

Near-infrared spectroscopy of the Y0 WISEP J173835.52+273258.9 and the Y1 WISE J035000.32-565830.2: the importance of non-equilibrium chemistry

We present new near-infrared spectra, obtained at Gemini Observatory, for two Y dwarfs: WISE J035000.32−565830.2 (W0350) and WISEP J173835.52+273258.9 (W1738). A FLAMINGOS-2 R = 540 spectrum was obtained for W0350, covering 1.0<λ μm < 1.7, and a cross-dispersed Gemini near-infrared spectrograph R = 2800 spectrum was obtained for W1738, covering 0.993–1.087 μm, 1.191–1.305 μm, 1.589–1.631 μm, and 1.985–2.175 μm, in four orders. We also present revised YJH photometry for W1738, using new NIRI Y and J imaging, and a re-analysis of the previously published NIRI H-band images. We compare these data, together with previously published data for late-T and Y dwarfs, to cloud-free models of solar metallicity, calculated both in chemical equilibrium and with disequilibrium driven by vertical transport. We find that for the Y dwarfs, the non-equilibrium models reproduce the near-infrared data better than the equilibrium models. The remaining discrepancies suggest that fine-tuning the CH{sub 4}/CO and NH{sub 3}/N{sub 2} balance is needed. Improved trigonometric parallaxes would improve the analysis. Despite the uncertainties and discrepancies, the models reproduce the observed near-infrared spectra well. We find that for the Y0, W1738, T{sub eff}=425±25 K, and log g=4.0±0.25, and for the Y1, W0350, T{sub eff}=350±25 K, and log g=4.0±0.25. W1738 may be metal-rich. Based on evolutionary models, these temperatures and gravities correspond to a mass range for both Y dwarfs of 3–9 Jupiter masses, with W0350 being a cooler, slightly older, version of W1738; the age of W0350 is 0.3–3 Gyr, and the age of W1738 is 0.15–1 Gyr.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Invited Article: An integrated mid-infrared, far-infrared, and terahertz optical Hall effect instrument

We report on the development of the first integrated mid-infrared, far-infrared, and terahertz optical Hall effect instrument, covering an ultra wide spectral range from 3 cm{sup −1} to 7000 cm{sup −1} (0.1–210 THz or 0.4–870 meV). The instrument comprises four sub-systems, where the magneto-cryostat-transfer sub-system enables the usage of the magneto-cryostat sub-system with the mid-infrared ellipsometer sub-system, and the far-infrared/terahertz ellipsometer sub-system. Both ellipsometer sub-systems can be used as variable angle-of-incidence spectroscopic ellipsometers in reflection or transmission mode, and are equipped with multiple light sources and detectors. The ellipsometer sub-systems are operated in polarizer-sample-rotating-analyzer configuration granting access to the upper left 3 × 3 block of the normalized 4 × 4 Mueller matrix. The closed cycle magneto-cryostat sub-system provides sample temperatures between room temperature and 1.4 K and magnetic fields up to 8 T, enabling the detection of transverse and longitudinal magnetic field-induced birefringence. We discuss theoretical background and practical realization of the integrated mid-infrared, far-infrared, and terahertz optical Hall effect instrument, as well as acquisition of optical Hall effect data and the corresponding model analysis procedures. Exemplarily, epitaxial graphene grown on 6H-SiC, a tellurium doped bulk GaAs sample and an AlGaN/GaN high electron mobility transistor structure are investigated. The selected experimental datasets display the full spectral, magnetic field and temperature range of the instrument and demonstrate data analysis strategies. Effects from free charge carriers in two dimensional confinement and in a volume material, as well as quantum mechanical effects (inter-Landau-level transitions) are observed and discussed exemplarily.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Improving Brush Polymer Infrared One-Dimensional Photonic Crystals via Linear Polymer Additives

Brush block copolymers (BBCPs) enable the rapid fabrication of self-assembled one-dimensional photonic crystals with photonic band gaps that are tunable in the UV-vis-IR, where the peak wavelength of reflection scales with the molecular weight of the BBCPs. Due to the difficulty in synthesizing very large BBCPs, the fidelity of the assembled lamellar nanostructures drastically erodes as the domains become large enough to reflect IR light, severely limiting their performance as optical filters. To overcome this challenge, short linear homopolymers are used to swell the arrays to ~180% of the initial domain spacing, allowing for photonic band gaps up to~1410 nm without significant opacity in the visible, demonstrating improved ordering of the arrays. Additionally, blending BBCPs with random copolymers enables functional groups to be incorporated into the BBCP array without attaching them directly to the BBCPs. The addition of short linear polymers to the BBCP arrays thus offers a facile means of improving the self-assembly and optical properties of these materials, as well as adding a route to achieving films with greater functionality and tailorability, without the need to develop or optimize the processing conditions for each new brush polymer synthesized.

Macfarlane, Robert J.↗
DOE OSTI2016

Dramatic enhancement of near-infrared intersubband absorption in c-plane AlInN/GaN superlattices

We report substantial improvement of near-infrared (2–2.6 μm) intersubband absorption in c-plane AlInN/GaN superlattices grown by molecular beam epitaxy. Progress was obtained through optimization of AlInN growth conditions using an AlInN growth rate of 0.9-nm/min at substrate temperature of 550 °C, as well as by judiciously placing the charge into two delta-doping sheets. Structural characterization suggests that AlInN crystal quality is enhanced and interface roughness is reduced. Importantly, near-infrared absorption data indicate that the optical quality of the AlInN/GaN superlattices is now comparable with that of AlN/GaN superlattices designed to exploit near-infrared intersubband transitions.

Shirazi-HD, M.↗
DOE OSTI2021

Searching water megamasers by using mid-infrared spectroscopy (I): Possible mid-infrared indicators

ABSTRACT Water megamasers at 22 GHz with a gas disc configuration in galaxies provide the most precise measurements of supermassive black hole masses, as well as independent constraints on the Hubble constant in the nearby universe. The existence of other maser types, such as jet or outflow masers, represents another tracer for AGN science. However, the detection rate of water megamasers in galaxies is extremely low. Over 40 yr, only ∼ 160 galaxies are found to harbour maser emission, and ∼30 per cent of them show features in their maser emission that indicate a disc-like geometry. Therefore, increasing the detection rate of masers is a crucial task to allow expanding on maser studies. We present a comparison of mid-infrared spectroscopic data between a maser galaxy sample and a Seyfert 2 control sample. We find that maser galaxies show significant peculiarities in their mid-infrared spectra: (1) Maser galaxies tend to present stronger silicate absorption at τ9.7 $\mu\mathrm{ m}$ than the control sample, (2) PAH 11.3 $\mu$m emission in maser galaxies is much weaker than in the control sample, (3) spectral indices at 20–30 $\mu$m are steeper in maser galaxies than in the control sample and tend to be mid-infrared enhanced population. We conclude that there may be good indicators in mid-infrared and far-infrared which could differentiate maser and non-maser Seyfert 2 galaxies. Upcoming infrared facilities, such as the James Webb Space Telescope, may be able to exploit these and other useful criteria and tracers for water megamaser observations.

Lam, Man I.↗
DOE OSTI2015

NEAR-INFRARED THERMAL EMISSION DETECTIONS OF A NUMBER OF HOT JUPITERS AND THE SYSTEMATICS OF GROUND-BASED NEAR-INFRARED PHOTOMETRY

We present detections of the near-infrared thermal emission of three hot Jupiters and one brown dwarf using the Wide-field Infrared Camera (WIRCam) on the Canada-France-Hawaii Telescope (CFHT). These include Ks-band secondary eclipse detections of the hot Jupiters WASP-3b and Qatar-1b and the brown dwarf KELT-1b. We also report Y-band, K {sub CONT}-band, and two new and one reanalyzed Ks-band detections of the thermal emission of the hot Jupiter WASP-12b. We present a new reduction pipeline for CFHT/WIRCam data, which is optimized for high precision photometry. We also describe novel techniques for constraining systematic errors in ground-based near-infrared photometry, so as to return reliable secondary eclipse depths and uncertainties. We discuss the noise properties of our ground-based photometry for wavelengths spanning the near-infrared (the YJHK bands), for faint and bright stars, and for the same object on several occasions. For the hot Jupiters WASP-3b and WASP-12b we demonstrate the repeatability of our eclipse depth measurements in the Ks band; we therefore place stringent limits on the systematics of ground-based, near-infrared photometry, and also rule out violent weather changes in the deep, high pressure atmospheres of these two hot Jupiters at the epochs of our observations.

79 ASTRONOMY AND ASTROPHYSICS↗