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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Ferredoxin and ferredoxin-NADP reductase from photosynthetic and nonphotosynthetic tissues of tomato

Ferredoxin and ferredoxin-NADP+ oxidoreductase (FNR) were purified from leaves, roots, and red and green pericarp of tomato (Lycopersicon esculentum, cv VFNT and cv Momotaro). Four different ferredoxins were identified on the basis of N-terminal amino acid sequence and charge. Ferredoxins I and II were the most prevalent forms in leaves and green pericarp, and ferredoxin III was the most prevalent in roots. Red pericarp of the VFNT cv yielded variable amounts of ferredoxins II and III plus a unique form, ferredoxin IV. Red pericarp of the Momotaro cv contained ferredoxins I, II, and IV. This represents the first demonstration of ferredoxin in a chromoplast-containing tissue. There were no major differences among the tomato ferredoxins in absorption spectrum or cytochrome c reduction activity. Two forms of FNR were present in tomato as judged by anion exchange chromatography and by sodium dodecyl sulfate-polyacrylamide gel electrophoresis. FNR II had a lower apparent relative molecular weight, a slightly altered absorption spectrum, and a lower specific activity for cytochrome c reduction than FNR I. FNR II could be a partially degraded form of FNR I. The FNRs from the different tissues of tomato plants all showed diaphorase activity, with FNR II being more active than FNR I. The presence of ferredoxin and FNR in heterotrophic tissues of tomato is consistent with the existence of a nonphotosynthetic ferredoxin/FNR redox pathway to support the function of ferredoxin-dependent enzymes.

NASA Discipline Number 52-30↗
NASA NTRS2004

The Mass of the Classical Cepheid S Mus

A FUSE spectrum of the hot companion of the Cepheid S Mus has been obtained, reduced and analysed. Since the determination of the temperature of S Mus B is the prime goal of this program, we have identified two regions in the spectrum which are temperature sensitive in the temperature range of the companion, but which are not overly affected by molecular hydrogen absorption. From comparison of the spectrum with spectra of stars of known temperature, we have determined the temperature of the companion to be 17,000 K. From this a mass has been inferred. Combining this mass with the orbital velocity ratio of the Cepheid and the companion (from the ground-based Cepheid orbit, and HST GHRS echelle observations), the mass of the Cepheid is determined to be 6.0 =/- 0.4 solar masses. The results have been presented at a conference (conference proceedings in press--see attachment).

Sonneborn, George↗
DOE OSTI2026

Exploring Local Vibrational Structure in Protein-Bound Chlorophyll a: Isotope-Enrichment Experiments and Electrostatic Analysis

Local chlorophyll (Chl) vibrations play an essential role in biological photosynthesis by facilitating rapid energy transfer between pigments. In research studies, they also provide a useful spectroscopic probe of the local protein environment that surrounds each pigment. However, measuring the complete vibrational absorption spectrum of a protein-bound Chl molecule is much more difficult than, for example, Chl in neat solvent due to overlap with protein vibrations that typically drown out Chl vibrational features. Resonance Raman and fluorescence spectroscopies provide a way around this problem for Franck–Condon active vibrations, but these often rely on cryogenic measurement conditions and fail to capture vibrational signatures from, e.g., ester-group vibrations that lack coupling to a convenient electronic transition. In the present contribution, we use 13 C-enrichment of the protein backbone to shift protein background signals to lower frequency, providing a largely clean spectral window in which to study local Chl a C═O stretch modes. A room-temperature absorption spectrum for Chl a in the water-soluble chlorophyll protein (WSCP) of Lepidium virginicum is thus extracted as a difference between protein-plus-pigment and protein-only vibrational spectra. Excellent agreement in the molecular fingerprint region with the vibrational spectrum of Chl a in organic solvents confirms that the resulting spectrum represents the response of the protein-bound Chl a molecule. Furthermore, the ester group resonance is observed to shift in response to the S53P mutation that eliminates a 17 3 ester group hydrogen bond from the protein environment. Finally, we analyze these experimental results using MD-based electrostatic analysis, finding that electric-field mapping at the C atom of the ester group provides a satisfactory explanation for the observed frequency shifts between organic solvent and protein environment. MD analysis further suggests that a red-shifted ester peak observed experimentally for the S53P mutant results from solvation of the 17 3 Chl ester group due increase water penetration into the Chl-binding pocket relative to wild-type WSCP. Here, we anticipate that these results will prove useful both for benchmarking future simulation work and as a reference for interpreting Chl vibrational spectra as a probe of pigment–protein interactions.

14 SOLAR ENERGY↗
NASA NTRS1989

Circumstellar gas associated with HL Tauri - Evidence for a remnant infalling envelope

Molecular carbon absorption lines in the spectrum of HL Tau has been discovered near 8775 A. These C2 lines have a heliocentric radial velocity of 43 + or - 3 km/s, redshifted by 23 + or - 3 km/s relative to the star and the associated molecular cloud. This velocity difference suggests that the molecular carbon absorption arises in an infalling envelope. Since KI and diffuse interstellar bands are much weaker than expected, the chemical composition and/or excitation conditions in the HL Tau envelope appear to differ substantially from those in the interstellar medium.

Grasdalen, Gary L.↗
NASA NTRS1992

Theoretical IR spectra of ionized naphthalene

We report the results of a theoretical study of the effect of ionization on the IR spectrum of naphthalene, using ab initio molecular orbital theory. For that purpose we determined the structures, band frequencies, and intensities of neutral and positively ionized naphthalene. The calculated frequencies and intensities allowed an assignment of the most important bands appearing in the newly reported experimental spectrum of the positive ion. Agreement with the experimental spectrum is satisfactory enough to take into consideration the unexpected and important result that ionization significantly affects the intensities of most vibrations. A possible consequence on the interpretation of the IR interstellar emission, generally supposed to originate from polycyclic aromatic hydrocarbons (PAHs), is briefly presented.

Non-NASA Center↗
DOE OSTI2020

From synchrotrons for XFELs: the soft x-ray near-edge spectrum of the ESCA molecule

A predictive understanding of soft x-ray near-edge absorption spectra of small molecules is an enduring theoretical challenge and of current interest for x-ray probes of molecular dynamics. We report the experimental absorption spectrum for the electron spectroscopy for chemical analysis (ESCA) molecule (ethyl trifluoroacetate) near the carbon 1s absorption edge between 285-300 eV. Furthermore, the ESCA molecule with four chemically distinct carbon sites has previously served as a theoretical benchmark for photoelectron spectra and now for photoabsorption spectra. We report a simple edge-specific approach for systematically expanding standard basis sets to properly describe diffuse Rydberg orbitals and the importance of triple excitations in equation-of-motion coupled-cluster calculations of the energy interval between valence and Rydberg excitations.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2013

Evaluating Light Rain Drop Size Estimates from Multiwavelength Micropulse Lidar Network Profiling

This paper investigates multiwavelength retrievals of median equivolumetric drop diameter D(sub 0) suitable for drizzle and light rain, through collocated 355-/527-nm Micropulse Lidar Network (MPLNET) observations collected during precipitation occurring 9 May 2012 at the Goddard Space Flight Center (GSFC) project site. By applying a previously developed retrieval technique for infrared bands, the method exploits the differential backscatter by liquid water at 355 and 527 nm for water drops larger than approximately 50 micrometers. In the absence of molecular and aerosol scattering and neglecting any transmission losses, the ratio of the backscattering profiles at the two wavelengths (355 and 527 nm), measured from light rain below the cloud melting layer, can be described as a color ratio, which is directly related to D(sub 0). The uncertainty associated with this method is related to the unknown shape of the drop size spectrum and to the measurement error. Molecular and aerosol scattering contributions and relative transmission losses due to the various atmospheric constituents should be evaluated to derive D(sub 0) from the observed color ratio profiles. This process is responsible for increasing the uncertainty in the retrieval. Multiple scattering, especially for UV lidar, is another source of error, but it exhibits lower overall uncertainty with respect to other identified error sources. It is found that the total error upper limit on D(sub 0) approaches 50%. The impact of this retrieval for long-term MPLNET monitoring and its global data archive is discussed.

light-rain drop size estimates↗
DOE OSTI2025

Molecular fluctuations inhibit intermittency in compressible turbulence

In the standard picture of fully developed turbulence, highly intermittent hydrodynamic fields are nonlinearly coupled across scales, where local energy cascades from large scales into dissipative vortices and large density gradients. Microscopically, however, constituent fluid molecules are in constant thermal (Brownian) motion, but the role of molecular fluctuations in large-scale turbulence is largely unknown, and with rare exceptions, it has historically been considered irrelevant at scales larger than the molecular mean free path. Recent theoretical and computational investigations have shown that molecular fluctuations can impact energy cascade at Kolmogorov length scales. Here, we show that molecular fluctuations not only modify energy spectrum at wavelengths larger than the Kolmogorov length in compressible turbulence, but also significantly inhibit spatio-temporal intermittency across the entire dissipation range. Using large-scale direct numerical simulations of computational fluctuating hydrodynamics, we demonstrate that the extreme intermittency characteristic of turbulence models is replaced by nearly Gaussian statistics in the dissipation range. These results demonstrate that the compressible Navier–Stokes equations should be augmented with molecular fluctuations to accurately predict turbulence statistics across the dissipation range. Our findings have significant consequences for turbulence modelling in applications such as astrophysics, reactive flows and hypersonic aerodynamics, where dissipation-range turbulence is approximated by closure models.

compressible turbulence↗
NASA NTRS1992

Near-infrared observations of the proto-planetary nebula AFGL 618

Near-IR images and spectroscopy of the bipolar protoplanetary nebula AFGL 618 are presented. Emission from molecular hydrogen is detected in the 0.90-1.34-micron spectrum. A visual extinction of 3.4 +4.0/-2.0 mag to the H2-emitting region is derived from molecular hydrogen line ratios. Models of collisionally excited and fluorescent H2 emission are compared with the data: the near-IR H2 spectrum is found to be dominated by emission from collisionally excited molecules at Tex of about 2000 K, but a component of fluorescent emission is also present. It is shown that this type of near-IR spectrum is an excellent tool for discriminating relatively low levels of fluorescent H2 emission from a strong collisionally excited component. Images in the H- and K-bandpasses are analyzed using models which assume single scattering of photons from the central objects. The models indicate that the bipolar axis is inclined to the plane of the sky by about 45 deg. The emission in the H- and K-bands is found to be consistent with single scattering of photons by dust with a distribution such that the dust density increases with increasing stellar latitude and is nearly zero at the poles.

Latter, William B.↗
NASA NTRS1981

A spectroscopic, photometric, and magnetic study of the starspot on II Pegasi

A description is presented of extensive observations of II Peg during 1977 and 1978, taking into account multicolor broad-band photometry, high-dispersion spectroscopy, low-dispersion spectrophotometry, and Zeeman analysis. During this time the star showed periodic light variations in excess of a 0.4 mag range attributable to the presence of a large starspot or an equivalent nonuniform surface brightness distribution. The high-precision multicolor photometry, which differed greatly from previous photometric results, illustrates that the starspots on II Peg are continually evolving on time scales of approximately 1 year or less. A low-dispersion spectrum of the large spot showed pronounced VO and TiO molecular adsorption features. A high-resolution, high signal-to-noise Reticon spectrum at lambda 6707 does not show any compelling evidence of previously reported lithium in this star.

Vogt, S. S.↗
NASA NTRS1978

Synthetic atmospheric transmittance spectra near 15 and 4.3 microns

Synthetic monochromatic atmospheric transmittance spectra are presented for infrared intervals in the vicinity of the 15 and 4.3 microns CO2 bands. The intervals are nominally 20 kaysers in width, and the spectra partition the intervals 560, 780 kayser and 2180, 2400 kayser, respectively. The spectra are for a vertical atmospheric path. A given spectrum is presented at that pressure for which the mean weighting function is a maximum. In order to indicate the molecular origin of the features in a given spectrum, separate spectra are also presented for those species which make center line contributions to the absorption over the interval. The transmittance model for the calculations is described. In addition to the representation of spectral features for intervals which comprise these two CO2 bands, the spectra afford a utility in the design of high precision satellite temperature radiometers.

Susskind, J.↗
NASA NTRS2005

Variations in the Peak Position of the 6.2 micron Interstellar Emission Feature: A Tracer of N in the Interstellar Polycyclic Aromatic Hydrocarbon Population

This paper presents the results of an investigation of the molecular characteristics that underlie the observed peak position and profile of the nominal 6.2 micron interstellar emission band generally attributed to the CC stretching vibrations of polycyclic aromatic hydrocarbons (PAHs). It begins with a summary of recent experimental and theoretical studies ofthe spectroscopic properties of large (>30 carbon atoms) PAH cations as they relate to this aspect of the astrophysical problem. It then continues with an examination of the spectroscopic properties of a number of PAH variants within the context of the interstellar 6.2 micron emission, beginning with a class of compounds known as polycyclic aromatic nitrogen heterocycles (PANHs; PAHs with one or more nitrogen atoms substituted into their carbon skeleton). In this regard, we summarize the results of recent relevant experimental studies involving a limited set of small PANHs and their cations and then report the results of a comprehensive computational study that extends that work to larger PANH cations including many nitrogen-substituted variants of coronene(+) (C24H12(+)), ovalene(+) (C32H14(+)), circumcoronene(+) (C54H18(+)), and circum-circumcoronene(+) (C96H24(+)). Finally, we report the results of more focused computational studies of selected representatives from a number of other classes of PAH variants that share one or more of the key attributes of the PANH species studied. These alternative classes of PAH variants include (1) oxygen- and silicon-substituted PAH cations; (2) PAH-metal ion complexes (metallocenes) involving the cosmically abundant elements magnesium and iron; and (3) large, asymmetric PAH cations. Overall, the studies reported here demonstrate that increasing PAH size alone is insuEcient to account for the position of the shortest wavelength interstellar 6.2 micron emission bands, as had been suggested by earlier studies. On the other hand, this work reveals that substitution of one or more nitrogen atoms within the interior of the carbon skeleton of a PAH cation induces a significant blueshift in the position of the dominant CC stretching feature of these compounds that is suf6cient to account for the position of the interstellar bands. Subsequent studies of the effects of substitution by other heteroatoms (O and Si), metal ion complexation (Fe(+), Mg(+), and Mg(2+)), and molecular symmetry variation-all of which fail to reproduce the blueshift observed in the PANH cations-indicate that N appears to be unique in its ability to accommodate the position of the interstellar 6.2 micron bands while simultaneously satisfying the other constraints of the astrophysical problem. This result implies that the peak position of the interstellar feature near 6.2 micron traces the degree of nitrogen substitution in the population, that most of the PAHs responsible for the interstellar IR emission features incorporate nitrogen within their aromatic networks, and that a lower limit of 1%-2% of the cosmic nitrogen is sequestered within the interstellar PAH population. Finally, in view of the ubiquity and abundance of interstellar PAHs and the permanent dipoles and distinctive electronic structures of these nitrogen-substituted variants, this work impacts a wide range of observational phenomena outside of the infrared region of the spectrum including the forest of unidentified molecular rotational features and the anomalous Galactic foreground emission in the microwave, and the diffuse interstellar bands (DIBs) and other structure in the interstellar extinction curve in the ulhviolet/visible. These astrophysical ramifications are discussed, and the dipole moments and rotational constants are tabulated to facilitate further investigations of the astrophysical role of nitrogen-substituted aromatic compounds.

Hudgins, Douglas M.↗
DOE OSTI2022

Plasma-assisted chemical-looping combustion: Mechanistic insights into low temperature methane oxidation with CuO

The low-temperature oxidation of CH 4 by CuO in a coaxial, fixed bed, double dielectric barrier discharge (DBD) reactor was investigated with time-dependent species measurements by an electron-ionization molecular beam mass spectrometer (EI-MBMS). In the experiment, 10% methane carried by noble gasses was flown at 50 sccm through 1 g CuO dispersed in quartz wool both under plasma and non-plasma conditions, while time-dependent gas-phase species profiles were collected. Plasma conditions were explored from 300 to 600 °C while the non-plasma conditions were set from 300 to 900 °C. Mechanistic insights into the oxidation of CH 4 by CuO with plasma discharge at lower temperatures (≤ 600 °C) were obtained by quantifying the fuel oxidation, intermediate species, and CO 2 production in comparison to the non-plasma conditions. Here, we observed significant enhancement of fuel oxidation from the plasma discharge between 400 and 500 °C. The CO 2 production at 500 °C with plasma was greater than that at 700 °C without plasma, reducing fuel oxidation temperature by 200+ °C. During tests, three distinct reaction stages were observed: a gas-phase transport limited stage, a surface reaction limited kinetic stage, and an oxygen ion diffusion limited stage. It was observed that plasma greatly improved the reactivity of the second stage at low temperature. In addition, no carbon deposits were observed on the resultant particles, even under the presence of plasma. M. species such as C 4 H 2 and C 6 H 6 not previously observed or predicted in CuO/CH 4 chemical looping were observed, with some species such as CH 3 OH only becoming detectable as total flowrate was increased from 50 to 1500sccm. A non-plasma reaction pathway for CH 4 based the observed species from the MBMS spectrum and previous predictions from reactive molecular dynamics simulations was created, providing a framework from which more complex plasma CuO mechanisms can be crafted from.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1984

Identification of the SiCC radical toward IC +10216 - The first molecular ring in an astronomical source

In the radio spectrum of the envelope of the evolved carbon star IRC +10216, the fraction of lines from exotic molecules seldom or never observed in the terrestrial laboratory is exceptionally high. At least 20 lines have not been identified, and it is not known whether one, two, or a number of new molecules are involved. It is shown in the present investigation that nine of the previously unidentified lines in IRC +10216 are produced by SiCC, a radical long known to exist in stellar atmospheres. The true ground-state geometry of this radical has only been obtained recently on the basis of an elegant two-photon ionization experiment in a supersonic molecular beam. Information regarding the molecular geometry and lower rotational levels of SiCC is presented in a graph. The intensities of the SiCC lines confirm the assignments, yield new data on the temperature and density in the envelope of IRC +10216, and indicate that the amount of SiCC there is substantial.

Thaddeus, P.↗
DOE OSTI2021

Molecular Engineering of 2D Nanomaterial Field-Effect Transistor Sensors: Fundamentals and Translation across Innovation Spectrum

We report over the last decade, 2D layered nanomaterials have attracted significant attention across the scientific community due to their rich and exotic properties. Various nanoelectronic devices based on these 2D nanomaterials have been explored and demonstrated, including those for environmental applications. Here, the fundamental attributes of 2D layered nanomaterials for field-effect transistor (FET) sensors and tunneling FET (TFET) sensors, which provide versatile detection of water contaminants such as heavy-metal ions, bacteria, nutrients, and organic pollutants, are discussed. The major challenges and opportunities are also outlined for designing and fabricating 2D nanomaterial FET/TFET sensors with superior performance. Translation of these FET/TFET sensors from fundamental research to applied technology is illustrated through a case study on graphene-based real-time FET water sensors. A second case study centers on large-scale sensor networks for water-quality monitoring to enable intelligent drinking water and river-water systems. Overall, 2D nanomaterial FET sensors have significant potential for enabling a human-centered intelligent water system that can likely be applied to other precarious water supplies around the globe.

2D nanomaterials↗