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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A method for generating quantitative vapor-phase infrared spectra of solids: results for phenol, camphor, menthol, syringol, dicyclopentadiene and naphthalene

Here, a method is presented to generate quantitative vapor-phase infrared spectra from substances that naturally occur as solids with moderate volatility. The solid is gravimetrically dissolved into a solvent that has few infrared spectral features, typically CS 2 and CCl 4 separately. The solution is flowed at a constant rate from a linearly pumped syringe into a metered stream of nitrogen carrier gas regulated by a mass flow controller. The analyte/solvent mix is flash vaporized by volatilizing the solution across a heated stainless-steel surface as it emanates from the syringe tip. The N 2 gas-solution mixture is flowed into a long-path White cell thermostatted at a desired temperature, the long optical path compensating for the modest analyte mixing ratio. A composite spectrum is generated from typically ten or more 760-Torr pressure-broadened spectra over the 600 to 6500 cm -1 spectral range at 0.1 cm -1 spectral resolution. The solid analytes reported here using this novel technique include dicyclopentadiene, menthol, syringol, phenol, camphor, and naphthalene.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Using machine learning to predict the correlation of spectra using SDSS magnitudes as an improvement to the Locus Algorithm

The Locus Algorithm is a new technique to improve the quality of differential photometry by optimising the choices of reference stars. At the heart of this algorithm is a routine to assess how good each potential reference star is by comparing its SDSS magnitude values to those of the target star. In this way, the difference in wavelength-dependent effects of the Earth’s atmospheric scattering between target and reference can be minimised. This paper sets out a new way to estimate the quality of each reference star using machine learning. A random subset of stars from SDSS with spectra was chosen. For each one, a suitable reference star, also with a spectrum, was chosen. The correlation between the two spectra in the SDSS r band (between 550 nm and 700 nm) was taken to be the gold-standard measure of how well they match up for differential photometry. The five SDSS magnitude values for each of these stars were used as predictors. A number of supervised machine learning models were constructed on a training set of the stars and were each evaluated on a testing set. The model using Support Vector Regression had the best performance of these models. It was then tested on a final, hold-out, validation set of stars to get an unbiased measure of its performance. With an R 2 of 0.62, the SVR model presents enhanced performance for the Locus Algorithm technique.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

ZIF-8 Vibrational Spectra: Peak Assignments and Defect Signals

In this study, Zeolitic Imidazolate Framework-8 (ZIF-8) is a promising material for gas separation applications. It also serves as a prototype for numerous ZIFs, including amorphous ones, with a broader range of possible applications, including sensors, catalysis, and lithography. It consists of zinc coordinated with 2-methylimidazolate (2mIm) and has been synthesized with methods ranging from liquid-phase to solvent-free synthesis, which aim to control its crystal size and shape, film thickness and microstructure, and incorporation into nanocomposites. Depending on the synthesis method and post-synthesis treatments, ZIF-8 materials may deviate from the nominal defect-free ZIF-8 crystal structure due to defects like missing 2mIm, missing zinc, and physically adsorbed 2mIm trapped in the ZIF-8 pores, which may alter its performance and stability. Infra-red (IR) spectroscopy has been used to assess the presence of defects in ZIF-8 and related materials. However, conflicting interpretations by various authors persist in the literature. Here, we systematically investigate ZIF-8 vibrational spectra by combining experimental IR spectroscopy and first-principles molecular dynamics simulations, focusing on assigning peaks and elucidating the spectroscopic signals of putative defects present in ZIF-8 material. We attempt to resolve conflicting assignments from the literature and to provide a comprehensive understanding of the vibrational spectra of ZIF-8 and its defect-induced variations, aiming towards more precise quality control and design of ZIF-8-based materials for emerging applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Transient resonant Auger–Meitner spectra of photoexcited thymine

In this paper, we present the first investigation of excited state dynamics by resonant Auger–Meitner spectroscopy (also known as resonant Auger spectroscopy) using the nucleobase thymine as an example. Thymine is photoexcited in the UV and probed with X-ray photon energies at and below the oxygen K-edge. After initial photoexcitation to a ππ* excited state, thymine is known to undergo internal conversion to an nπ* excited state with a strong resonance at the oxygen K-edge, red-shifted from the ground state π* resonances of thymine. We resolve and compare the Auger–Meitner electron spectra associated both with the excited state and ground state resonances, and distinguish participator and spectator decay contributions. Furthermore, we observe simultaneously with the decay of the nπ* state signatures the appearance of additional resonant Auger–Meitner contributions at photon energies between the nπ* state and the ground state resonances. We assign these contributions to population transfer from the nπ* state to a ππ* triplet state via intersystem crossing on the picosecond timescale based on simulations of the X-ray absorption spectra in the vibrationally hot triplet state. Moreover, we identify signatures from the initially excited ππ* singlet state which we have not observed in our previous study.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Structural phase transition and manifestation of eddy currents in IR reflection spectra of PbSnTe semiconductor films

Infrared reflection spectra of thin (∼60 nm) Pb{sub 1−x} Sn{sub x}Te (x = 0.25, 0.53, 0.59) films grown by molecular beam epitaxy on GaAs/CdTe hybrid substrates have been measured at frequencies from 20 to 5500 cm{sup −1} and temperatures from 5 to 300 K. The spectra have been used to determine temperature-dependent transverse phonon and plasmon frequencies in the films, which has made it possible to identify a structural phase transition at T{sub C} ≈ 50 K. The plasma frequency of the films has been shown to increase with decreasing band gap on cooling from 300 to 77 K. The increase in plasma frequency is mainly attributable to the increase in carrier concentration and a transition of the carriers from vortex states on the film surface to the valence band. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Observations of xenon spectra on the EAST x-ray crystal spectrometer for high-temperature plasma diagnostics

The Xe 44+ 2.7203 Å line, which has been proposed as one of the diagnostic lines for the x-ray imaging crystal spectrometer on ITER, is observed on the EAST tokamak together with its several satellite lines. The observations are made under high electron temperature (T e ) conditions (core T e > 5 keV). Most of the observed xenon lines are identified by comparing the experiment results with the atomic simulation results. The first ion temperature measurements made by the xenon spectra on EAST are also reported in this article. These xenon spectra observations contribute to the justification for using xenon as the diagnostic impurity in x-ray crystal spectrometers in future reactor-scale high-temperature plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Green’s function methods for excited states and x-ray spectra of functional materials

Many interesting properties of functional materials, such as dynamic response and thermodynamic behavior, depend on their excited state properties. These functional properties are often related to excitations in the system, such as phonons and plasmons, which lead to inelastic losses, lifetime, and other dynamic effects. The excitations are pure many-body correlation effects that are missing from independent particle theories. They are revealed in x-ray spectra such as photoemission and absorption, where they show up as satellites beyond the quasi-particle approximation. Our main focus in this work is the use of Green's function methods to describe these effects. In particular, we discuss how the cumulant Green's function provides a unified treatment of such dynamic correlation effects in many contexts. Besides a robust theoretical framework, these methods also yield widely applicable tools for practical calculations of many functional properties of materials. Furthermore, this methodology is illustrated with a number of applications ranging from optical and x-ray spectra to thermodynamic properties, and dynamic response. Some recent extensions for more correlated systems are also briefly discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

ExoReL{sup R}: A Bayesian Inverse Retrieval Framework for Exoplanetary Reflected Light Spectra

The high-contrast imaging technique is meant to provide insight into those planets orbiting several astronomical units from their host star. Space missions such as Wide-Field InfraRed Survey Telescope, Habitable Exoplanet Imaging Mission, and Large Ultra-Violet/Optical/InfraRed Surveyor will measure reflected light spectra of cold gaseous and rocky planets. To interpret these observations, we introduce ExoReL{sup R} (Exoplanetary Reflected Light Retrieval), a novel Bayesian retrieval framework to retrieve cloud properties and atmospheric structures from exoplanetary reflected light spectra. As a unique feature, it assumes a vertically nonuniform volume mixing ratio (VMR) profile of water and ammonia, and uses it to construct cloud densities. In this way, clouds and molecular mixture ratios are consistent. We apply ExoReL{sup R} on three test cases: two exoplanets (υ And e and 47 Uma b) and Jupiter. We show that we are able to retrieve the concentration of methane in the atmosphere, and estimate the position of clouds when the signal-to-noise ratio of the spectrum is higher than 15, in line with previous works. Moreover, we described the ability of our model to give a chemical identity to clouds, and we discussed whether or not we can observe this difference in the planetary reflection spectrum. Finally, we demonstrate how it could be possible to retrieve molecular concentrations (water and ammonia in this work) below the clouds by linking the nonuniform VMR profile to the cloud presence. This will help to constrain the concentration of water and ammonia unseen in direct measurements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

ARES I: WASP-76 b, A Tale of Two HST Spectra

We analyze the transmission and emission spectra of the ultra-hot Jupiter WASP-76 b, observed with the G141 grism of the Hubble Space Telescope’s (HST) Wide Field Camera 3 (WFC3). We reduce and fit the raw data for each observation using the open-source software Iraclis before performing a fully Bayesian retrieval using the publicly available analysis suite TauREx 3. Previous studies of the WFC3 transmission spectra of WASP-76 b found hints of titanium oxide (TiO) and vanadium oxide (VO) or non-gray clouds. Accounting for a fainter stellar companion to WASP-76, we reanalyze this data and show that removing the effects of this background star changes the slope of the spectrum, resulting in these visible absorbers no longer being detected, eliminating the need for a non-gray cloud model to adequately fit the data but maintaining the strong water feature previously seen. However, our analysis of the emission spectrum suggests the presence of TiO and an atmospheric thermal inversion, along with a significant amount of water. Given the brightness of the host star and the size of the atmospheric features, WASP-76 b is an excellent target for further characterization with HST, or with future facilities, to better understand the nature of its atmosphere, to confirm the presence of TiO and to search for other optical absorbers.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

High-resolution Spectra of Earth-like Planets Orbiting Red Giant Host Stars

In the near future we will have ground- and space-based telescopes that are designed to observe and characterize Earth-like planets. While attention is focused on exoplanets orbiting main-sequence stars, more than 150 exoplanets have already been detected orbiting red giants, opening the intriguing question of what rocky worlds orbiting in the habitable zone (HZ) of red giants would be like and how to characterize them. We present a high-resolution spectral database of reflection and emission spectra for nominal Earth-like planets orbiting in the red giant HZ from the visible to infrared (0.4–20 μm) for planets orbiting at the Earth-equivalent distance. We also show the change of such planetary spectra through the evolution of their red giant hosts. While the luminosity of the host increases the contrast ratio between star and planet, the increased orbital distance of the HZ for red giant hosts relaxes the light suppression requirements close to the star, which could make such planets interesting targets to characterize and search for signs of life, if new coronagraph designs with higher suppression at larger orbital separations could be developed. We assess the feasibility of characterizing atmospheric features including biosignatures for such planets with the proposed mission concept Large UV/Optical/IR Surveyor (LUVOIR).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

X-Ray Spectra and Multiwavelength Machine Learning Classification for Likely Counterparts to Fermi 3FGL Unassociated Sources

We conduct X-ray spectral fits on 184 likely counterparts to Fermi-LAT 3FGL unassociated sources. Characterization and classification of these sources allows for more complete population studies of the high-energy sky. Most of these X-ray spectra are well fit by an absorbed power-law model, as expected for a population dominated by blazars and pulsars. A small subset of seven X-ray sources have spectra unlike the power law expected from a blazar or pulsar and may be linked to coincident stars or background emission. We develop a multiwavelength machine learning classifier to categorize unassociated sources into pulsars and blazars using gamma-ray and X-ray observations. Training a random forest (RF) procedure with known pulsars and blazars, we achieve a cross-validated classification accuracy of 98.6%. Applying the RF routine to the unassociated sources returned 126 likely blazar candidates (defined as P {sub bzr} ≥ 90%) and five likely pulsar candidates (P {sub bzr} ≤ 10%). Our new X-ray spectral analysis does not drastically alter the RF classifications of these sources compared to previous works, but it builds a more robust classification scheme and highlights the importance of X-ray spectral fitting. Our procedure can be further expanded with UV, visual, or radio spectral parameters or by measuring flux variability.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1996

(abstract) Spectra of Comet Hale-Bopp

The spectra of Hale-Bopp were acquired in mid-1996 at R > 3.5 AU. Strong silicate emission is present in all the spectra. The shape of the feature is very similar to that seen in comet P/Halley. This is the first time that a strong silicate feature has been detected in a comet beyond 2 AU.

comet silicate Hale-Bopp spectra↗
NASA NTRS1994

NH(sub 3), H(sub 2)S, and the Radio Brightness Temperature Spectra of the Giant Planets

Recent radio interferometer observations of Neptune enable comparisons of the radio brightness temperature (T(sub b)) spectra of all four giant planets. The data shown are collected from many observers. Spectra of Jupiter, Saturn, and Neptune share certain gross characteristics. Ammonia is known to be an important tropospheric constituent at Jupiter and Saturn. Its signature on the Jovian spectrum is obvious, while at Saturn it is a bit more subdued. Uranus' T(sub b) spectrum does not fit the same pattern. One possible cause for the apparent ammonia depletion has been offered. That is that a superabundance of H(sub 2)S could react out most of the NH(sub 3). The presence of the H(sub 2)S was postulated as there is no direct observational evidence of H(sub 2)S, which has not yet been detected at any of the giant planets. It is merely the most likely candidate to deplete NH(sub 3).Some researchers suggest a significant H(sub 2)S superabundance at Neptune also. Some researchers suggest that this H(sub 2)S may be the major source of cm opacity in Neptune's upper troposphere, rather than the NH(sub 3) that had been suggested earlier.

hydrogen sulfide spectra opacity troposphere giant↗
NASA NTRS1992

Laboratory Reflectance Spectra of 160 Minerals, 0.4 to 2.5 Micrometers

This reports provides reflectance spectra of 160 minerals in both digital and printed form. In order to demonstrate the effect of particle size on reflectance, the spectral data for 135 of the minerals are presented at three different grain sizes. These are 125-500 microns, 45-125 microns and less than 45 microns. Ancillary information is provided with each mineral spectrum, which includes the mineral name, minerology, supplier, sampling locality and our designated sample number. The purity of every mineral sample was evaluated by X-ray diffraction (XRD). The composition of certain minerals known to deviate strongly from idealized end-member compositions was determined by electron microprobe analysis. The compositional information obtained by microbe analysis and accessory minerals identified by XRD are noted with the ancillary information. In addition, the spectrum acquired from the coarsest grain size available for each sample was processed with a feature-finding algorithm to quantify the characteristics of the spectral absorption features. All the reflectance spectra presented here are provided in digital form on IBM-compatible 3.5" diskettes. Also included on diskette is a program for displaying the spectral data and searching for spectral features that runs on an IBM-compatible PC with standard VCA graphics.

reflectance spectra↗
NASA NTRS2013

Galactic Cosmic-Ray Energy Spectra and Composition during the 2009-2010 Solar Minimum Period

We report new measurements of the elemental energy spectra and composition of galactic cosmic rays during the 2009-2010 solar minimum period using observations from the Cosmic Ray Isotope Spectrometer (CRIS) onboard the Advanced Composition Explorer. This period of time exhibited record-setting cosmic-ray intensities and very low levels of solar activity. Results are given for particles with nuclear charge 5 <= Z <= 28 in the energy range approx. 50-550 MeV / nucleon. Several recent improvements have been made to the earlier CRIS data analysis, and therefore updates of our previous observations for the 1997-1998 solar minimum and 2001-2003 solar maximum are also given here. For most species, the reported intensities changed by less than approx. 7%, and the relative abundances changed by less than approx. 4%. Compared with the 1997-1998 solar minimum relative abundances, the 2009-2010 abundances differ by less than 2sigma, with a trend of fewer secondary species observed in the more recent time period. The new 2009-2010 data are also compared with results of a simple "leaky-box" galactic transport model combined with a spherically symmetric solar modulation model. We demonstrate that this model is able to give reasonable fits to the energy spectra and the secondary-to-primary ratios B/C and (Sc+Ti+V)/Fe. These results are also shown to be comparable to a GALPROP numerical model that includes the effects of diffusive reacceleration in the interstellar medium.

Galactic Cosmic Rays↗
NASA NTRS2014

Line Interference Effects Using a Refined Robert-Bonamy Formalism: the Test Case of the Isotropic Raman Spectra of Autoperturbed N2

A symmetrized version of the recently developed refined Robert-Bonamy formalism [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013)] is proposed. This model takes into account line coupling effects and hence allows the calculation of the off-diagonal elements of the relaxation matrix, without neglecting the rotational structure of the perturbing molecule. The formalism is applied to the isotropic Raman spectra of autoperturbed N2 for which a benchmark quantum relaxation matrix has recently been proposed. The consequences of the classical path approximation are carefully analyzed. Methods correcting for effects of inelasticity are considered. While in the right direction, these corrections appear to be too crude to provide off diagonal elements which would yield, via the sum rule, diagonal elements in good agreement with the quantum results. In order to overcome this difficulty, a re-normalization procedure is applied, which ensures that the off-diagonal elements do lead to the exact quantum diagonal elements. The agreement between the (re-normalized) semi-classical and quantum relaxation matrices is excellent, at least for the Raman spectra of N2, opening the way to the analysis of more complex molecular systems.

nitrogen↗
NASA NTRS2017

Infrared Spectra and Band Strengths of Amorphous and Crystalline N2O

Infrared transmission spectra from 4000 to 400 cm (exp -1), and associated band strengths and absorption coefficients, are presented for the first time for both amorphous and crystalline N2O. Changes in the spectra as a function of ice thickness and ice temperature are shown. New measurements of density, refractive index, and specific refraction are reported for amorphous and crystalline N2O. Comparisons are made to published results, and the most-likely reason for some recent disagreements in the literature is discussed. As with CO2, its isoelectronic congener, the formation of amorphous N2O is found to require greater care than the formation of amorphous solids from more-polar molecules.

Infrared spectra↗