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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

INTERPRETING THE SUBTLE SPECTRAL VARIATIONS OF THE 11.2 AND 12.7 μ m POLYCYCLIC AROMATIC HYDROCARBON BANDS

We report new properties of the 11 and 12.7 μ m emission complexes of polycyclic aromatic hydrocarbons (PAHs) by applying a Gaussian-based decomposition technique. Using high-resolution Spitzer Space Telescope data, we study in detail the spectral and spatial characteristics of the 11 and 12.7 μ m emission bands in maps of reflection nebulae NGC 7023 and NGC 2023 (north and south) and the star-forming region M17. Profile variations are observed in both the 11 and 12.7 μ m emission bands. We identify a neutral contribution to the traditional 11.0 μ m PAH band and a cationic contribution to the traditional 11.2 μ m band, the latter of which affects the PAH class of the 11.2 μ m emission in our sample. The peak variations of the 12.7 μ m complex are explained by the competition between two underlying blended components. The spatial distributions of these components link them to cations and neutrals. We conclude that the 12.7 μ m emission originates in both neutral and cationic PAHs, lending support to the use of the 12.7/11.2 intensity ratio as a charge proxy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Spectroscopic Characterization of Key Aromatic and Heterocyclic Molecules: A Route toward the Origin of Life

To gain information on the abiotic synthesis of the building blocks of life from simple molecules, and their subsequent chemical evolution to biological systems, the starting point is the identification of target species in Titan-like planets; i.e., planets that resemble the primitive Earth, as well as in Earth-like planets in the habitable zone of their star, namely planets where life can be already originated. In this scenario, molecular spectroscopy plays a crucial role because spectroscopic signatures are at the basis of an unequivocal proof for the presence of these target molecules. Thanks to advances in many different techniques and NASA’s successful Kepler exoplanet transit mission, thousands of diverse planets outside of our solar system have been discovered. The James Webb Space Telescope (JWST), scheduled to be launched in 2018, will be very helpful in the identification of biosignature gases in Earth-like planets’ atmospheres and prebiotic molecule signatures in Titan-like atmospheres, by observing their absorption during transits. Although the search for key-target molecules in exoplanet atmospheres can be carried out by the JWST Transit Spectroscopy in the infrared (IR) region (0.6–29 μm wavelength range), opportunities for their detection in protostellar cores, protoplanetary disks, and on Titan are also offered by interferometric high spectral and spatial resolution observations using the Atacama Large Millimeter/submillimeter Array. In the present work, target molecules have been selected, and their spectroscopic characterization presented in view of supporting their infrared and complementary millimeter/submillimeter-wave spectral observations. In detail, the selected target molecules include: (1) the three-membered oxygen-containing heterocycles, oxirane and protonated oxirane; (2) the cyclopropenyl cation and its methyl derivative; (3) two examples of ortho- and peri-fused tri-cyclic aromatic rings, i.e., the phenalenyl cation (C{sub 13}H{sub 9}{sup +}) and anion (C{sub 13}H{sub 9}{sup -}); and (4) uracil, a specific RNA base.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

A Method to Extract Spatially Resolved Polycyclic Aromatic Hydrocarbon Emission from Spitzer Spectra: Application to M51

The mid-infrared spectrum contains rich diagnostics to probe the physical properties of galaxies, among which the pervasive emission features from polycyclic aromatic hydrocarbons (PAHs) offer promising means of estimating the star formation rate (SFR) relatively immune from dust extinction. This paper investigates the effectiveness of PAH emission as a SFR indicator on subkiloparsec scales by studying the Spitzer/IRS mapping-mode observations of the nearby grand-design spiral galaxy M51. We present a new approach of analyzing the spatial elements of the spectral data cube that simultaneously maximizes spatial resolution and spatial coverage, while yielding reliable measurements of the total, integrated 5–20 μm PAH emission. We devise a strategy of extracting robust PAH emission using spectra with only partial spectral coverage, complementing missing spectral regions with properly combined mid-infrared photometry. We find that in M51 the PAH emission correlates tightly with the extinction-corrected far-ultraviolet, near-ultraviolet, and Hα emission, from scales of ∼0.4 kpc close to the nucleus to 6 kpc out in the disk of the galaxy, indicating that PAH serves as an excellent tracer of SFR over a wide range of galactic environments. But regional differences exist. Close to the active nucleus of M51 the 6.2 μm feature is weaker, and the overall level of PAH emission is suppressed. The spiral arms and the central star-forming region of the galaxy emit stronger 7.7 and 8.6 μm PAH features than the inter-arm regions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Evidence from Sofia imaging of polycyclic aromatic hydrocarbon formation along a recent outflow in NGC 7027

We report spatially resolved (FWHM ∼ 3.″8–4.″6) mid-IR imaging observations of the planetary nebula (PN) NGC 7027 taken with the 2.5 m telescope on board the Stratospheric Observatory for Infrared Astronomy (SOFIA). Images of NGC 7027 were acquired at 6.3, 6.6, 11.1, 19.7, 24.2, 33.6, and 37.1 μm using the Faint Object Infrared Camera for the SOFIA Telescope (FORCAST). The observations reveal emission from polycyclic aromatic hydrocarbons (PAHs) and warm dust (T{sub D}∼90 K) from the illuminated inner edge of the molecular envelope surrounding the ionized gas and central star. The DustEM code was used to fit the spectral energy distribution of fluxes obtained by FORCAST and the archival infrared spectrum of NGC 7027 acquired by the Short Wavelength Spectrometer (SWS) on the Infrared Space Observatory (ISO). Best-fit dust models provide a total dust mass of 5.8{sub −2.6}{sup +2.3}×10{sup −3} M{sub ⊙}, where carbonaceous large (a = 1.5 μm) and very small (a∼12 A-ring ) grains, and PAHs (3.1 A-ring <a<12 A-ring ) compose 96.5, 2.2, and 1.3% of the dust by mass, respectively. The 37 μm optical depth map shows minima in the dust column density at regions in the envelope that are coincident with a previously identified collimated outflow from the central star. The optical depth minima are also spatially coincident with enhancements in the 6.2 μm PAH feature, which is derived from the 6.3 and 6.6 μm maps. We interpret the spatial anti-correlation of the dust optical depth and PAH 6.2 μm feature strength and their alignment with the outflow from the central star as evidence of dust processing and rapid PAH formation via grain–grain collisions in the post-shock environment of the dense (n{sub H}∼10{sup 5} cm{sup −3}) photo-dissociation region and molecular envelope.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Polycyclic Aromatic Hydrocarbons in Protoplanetary Disks around Herbig Ae/Be and T Tauri Stars

A distinct set of broad emission features at 3.3, 6.2, 7.7, 8.6, 11.3, and 12.7 μm, is often detected in protoplanetary disks (PPDs). These features are commonly attributed to polycyclic aromatic hydrocarbons (PAHs). We model these emission features in the infrared spectra of 69 PPDs around 14 T Tauri and 55 Herbig Ae/Be stars in terms of astronomical PAHs. For each PPD, we derive the size distribution and the charge state of the PAHs. We then examine the correlations of the PAH properties (i.e., sizes and ionization fractions) with the stellar properties (e.g., stellar effective temperature, luminosity, and mass). We find that the characteristic size of the PAHs tends to correlate with the stellar effective temperature (T{sub eff}) and interpret this as the preferential photodissociation of small PAHs in systems with higher T{sub eff} of which the stellar photons are more energetic. In addition, the PAH size shows a moderate correlation with the red-ward wavelength shift of the 7.7 μm PAH feature that is commonly observed in disks around cool stars. The ionization fraction of PAHs does not seem to correlate with any stellar parameters. This is because the charging of PAHs depends on not only the stellar properties (e.g., T{sub eff}, luminosity) but also their spatial distribution in the disks. The marginally negative correlation between PAH size and stellar age suggests that continuous replenishment of PAHs via the outgassing of cometary bodies and/or the collisional grinding of planetesimals and asteroids is required to maintain the abundance of small PAHs against complete destruction by photodissociation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Polycyclic Aromatic Hydrocarbon Emission in Spitzer /IRS Maps. II. A Direct Link between Band Profiles and the Radiation Field Strength

We decompose the observed 7.7 μ m polycyclic aromatic hydrocarbon (PAH) emission complexes in a large sample of over 7000 mid-infrared spectra of the interstellar medium using spectral cubes observed with the Spitzer /IRS-SL instrument. In order to fit the 7.7 μ m PAH emission complex we invoke four Gaussian components, which are found to be very stable in terms of their peak positions and widths across all of our spectra, and subsequently define a decomposition with fixed parameters, which gives an acceptable fit for all the spectra. We see a strong environmental dependence on the interrelationships between our band fluxes—in the H ii regions all four components are intercorrelated, while in the reflection nebulae (RNs) the inner and outer pairs of bands correlate in the same manner as previously seen for NGC 2023. We show that this effect arises because the maps of RNs are dominated by emission from strongly irradiated photodissociation regions, while the much larger maps of H ii regions are dominated by emission from regions much more distant from the exciting stars, leading to subtly different spectral behavior. Further investigation of this dichotomy reveals that the ratio of two of these components (centered at 7.6 and 7.8 μ m) is linearly related to the UV-field intensity (log G {sub 0}). We find that this relationship does not hold for sources consisting of circumstellar material, which are known to have variable 7.7 μ m spectral profiles.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Effect of Alignment on Polarized Infrared Emission from Polycyclic Aromatic Hydrocarbons

Polarized emission from polycyclic aromatic hydrocarbons (PAHs) potentially provides a new way to test the basic physics of the alignment of ultrasmall grains. In this paper, we present a new model of polarized PAH emission that takes into account the effect of PAH alignment with the magnetic field. We first generate a large sample of the grain angular momentum J by simulating the alignment of PAHs due to resonance paramagnetic relaxation that accounts for various interaction processes. We then calculate the polarization level of the PAH emission features for the different phases of the interstellar medium, including the cold neutral medium (CNM), reflection nebulae (RNe), and photodissociation regions. We find that a moderate degree of PAH alignment can significantly enhance the polarization degree of the PAH emission compared to the previous results obtained with randomly oriented angular momentum. In particular, we find that the smallest negatively charged PAHs in RNe can be excited to slightly suprathermal rotation due to enhanced ion collisional excitation, resulting in an increase of the polarization with the ionization fraction. Our results suggest that an RN is the most favorable environment in which to observe polarized PAH emission and to test the alignment physics of nanoparticles. Finally, we present an explicit relationship between the polarization level of PAH emission and the degree of external alignment for the CNM and RNe. The obtained relationship will be particularly useful for testing the alignment physics of PAHs in future observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Detection of Polarized Infrared Emission by Polycyclic Aromatic Hydrocarbons in the MWC 1080 Nebula

Polycyclic aromatic hydrocarbons (PAHs) are ubiquitous in astrophysical environments, as revealed by their pronounced emission features at 3.3, 6.2, 7.7, 8.6, 11.3, and 12.7 μ m commonly ascribed to the C–H and C–C vibrational modes. Although these features have long been predicted to be polarized, previous searches for PAH polarization led to null or, at best, tentative detections. Here we report the definite detection of polarized PAH emission at 11.3 μ m in the nebula associated with the Herbig Be star MWC 1080. We measure a polarization degree of 1.9% ± 0.2%, which is unexpectedly high compared to models. This poses a challenge in the current understanding of the alignment of PAHs, which is required to polarize the PAH emission but thought to be substantially suppressed. PAH alignment with a magnetic field via a resonance paramagnetic relaxation process may account for such a high level of polarization.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRSDate not supplied

Polycyclic aromatic hydrocarbons (PAHs)

Polycyclic aromatic hydrocarbons (PAHs) are the most abundant, large, carbon-based, molecular species in the interstellar medium (ISM). They are responsible for a series of prominent infrared (IR) emission features that dominate the IR spectra of many astronomical sources. The recent detection of cyano-naphthalene in TMC-1 (molecular cloud) and fullerenes in Tc 1 (planetary nebula) bracket the presumed evolutionary pathway of astronomical PAHs; from their formation to ending up in their most-stable forms. Furthermore, their discovery indicates a rich, complex ongoing PAH chemistry. Significant progress has been made in connecting the (photo)chemical evolution of the astronomical PAH population to variations observed in the interstellar PAH IR bands. Subsequently, these variations have been tied to distinct stages of the stellar life-cycle. However, questions remain regarding some components of the astronomical PAH IR emission spectrum. One concerns the origin and evolution of the weaker plateaus that sit beneath the main features and extend from roughly 3.2-3.6, 6-9, 11-15, and 15-20 µm. Observations from JWST will provide the opportunity to investigate subtle changes in the PAH IR bands with unprecedented sensitivity. This presents an exciting opportunity for the field of astrochemistry.

Polycyclic aromatic hydrocarbons;↗
DOE OSTI2020

Elucidating Aromatic Catabolic Pathways in White-Rot Fungi: An EMSL-NREL Collaborative Effort

In this presentation, Davinia Salvachua shares her experience as a user of the Environmental Molecular Sciences Laboratory (EMSL), a U.S. Department of Energy Office of Science User Facility, to study the aromatic catabolic pathways in white-rot fungi. The presentation includes an overview of the research project, benefits of collaborating with EMSL, and tips for a successful EMSL proposal.

aromatic catabolic pathways↗
DOE OSTI2025

Generalizable Porous Aromatic Framework‐Included Polymer Membranes for Diffusion‐Enhanced Gas Separations

Industrial separation processes account for 10-15% of global energy consumption. Membrane-based processes are less energy-intensive than traditional gas separation technologies; however, enhanced material separation performance and stability for numerous gas mixtures are needed for widespread industrial adoption. This work presents a generalizable strategy for preparing mixed-matrix gas separation membranes exceeding the performance upper bounds of existing polymer membranes for a wide variety of industrial gases. By incorporating robust porous aromatic framework (PAF) particles into various dense commercial polymer matrices, gas diffusivity and solubility can be enhanced. For diverse gas mixtures (e.g., CO2/N2, O2/N2, He/CH4, H2/N2, and C2H4/C2H6), the resulting composite membranes exhibit enhanced gas permeabilities-by as much as 520%-and largely unchanged selectivities even after 6 years of aging under simulated flue gas conditions. These improvements arise from the ultrahigh porosity, excellent chemical compatibility, and unique physicochemical properties of the embedded PAF particles. Functionalizing the PAFs with polyamines also enables composite membranes that achieve among the highest reported performances against plasticization, a common obstacle in commercializing gas separation membranes. Significantly, the PAF-1 particles are readily dispersible in various common membrane casting solvents, suggesting their broader utility as a filler for designing high-performance membranes for many industrial gas separations.

Uliana, Adam A↗
DOE OSTI2025

Structure–property relationships of reduced graphene oxide membranes intercalated with polycyclic aromatics

Graphene oxide (GO) membranes intercalated with various organic moieties have shown excellent potential for a range of water processing applications. However, microstructure–functional property relationships in these structurally disordered membranes are not well understood. We demonstrate a practical methodology for developing such relationships for GO membranes intercalated with molecular species, with polycyclic aromatic toluidine blue O (TBO) as an example functional intercalant. We use solid-state UV–vis absorbance and fluorescence measurements to quantitatively track the arrangements of TBO in a series of TBO-loaded reduced GO (rGO) membranes. This study reveals the evolution of diverse arrangements including TBO monomers, lateral and stacked dimers, and other aggregates, as a function of overall TBO loading. These microstructures are then correlated to changes in overall properties such as interlayer d-spacings, permeate fluxes, and solute rejections. The characterization of these different intercalant microstructures explains non-intuitive flux and rejection trends, which can circumvent flux and solute rejection trade-offs.

02 PETROLEUM↗
DOE OSTI2018

Pyrene-Fused Pyrazaacenes with Eight Rectilinearly Arranged Aromatic Rings

A series of pyrene-fused azaacene-type conjugated molecules containing two pyrazine units and up to eight rectilinearly arranged aromatic rings were prepared by condensation coupling reactions in moderate yields. The geometries and electronic structures associated with 2 and 5 were evaluated by DFT calculations. Photophysical properties indicated that these systems possess delocalized structures, and their optoelectronic properties can be tuned by extending the π-conjugated length and introducing electronic-withdrawing groups. The compounds were thoroughly investigated by XRD studies, electrochemistry and DFT calculations. High thermal stability and tunable energy levels make them excellent candidates as a class of organic molecular materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗