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At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

Simulated infrared emission spectra of highly excited polyatomic molecules: a detailed model of the PAH-UIR hypothesis

A detailed description of the polycyclic aromatic hydrocarbon (PAH)/unidentified infrared band (UIR) mechanism is presented in which experimental spectral bandshape functions are used to simulate IR emission spectra for individual molecules. These spectra are additively superimposed to produce a conglomerate spectrum representative of a family of PAH molecules. Ab initio vibrational frequencies and intensities for nine PAHs (neutral and cationic) as large as ovalene are used in conjunction with measured bandshape and temperature-dependent redshift data to simulate the UIR bands. The calculated spectra of cations provide a closer match to the UIRs than do those of the neutrals. However, the PAH cations used in the simulations fail to reproduce the details of the UIR emission spectra. The discrepancies are potentially alleviated if both larger PAHs and a greater number of PAHs were included in the simulation.

Non-NASA Center↗
DOE OSTI2021

UIR-Net: Object Detection in Infrared Imaging of Thermomechanical Processes in Automotive Manufacturing

Thermomechanical processes (TMPs) such as resistance spot welding (RSW) and hot stamping are widely used in automotive manufacturing. Recent advancement in sensing technology has led to an increasing adoption of thermographic cameras to capture the infrared (IR) radiation of a metal part (or component of a part) during its thermomechanical processing or immediately after the process when the part is still hot. Detecting the object(s) of interest from raw IR images is an essential step in analyzing these data. Deep learning (DL) has been a recent success for object detection (OD), but the application of DL-based OD for industrial IR images in manufacturing is largely lagging behind. The major contribution of this work, which is also the distinction from previous OD studies, is the capability of building the OD model with unlabeled IR images, i.e., imaging data without accurate information indicating the object position. Here, the architecture of Unsupervised IR Image Net (UIR-Net) is designed to accommodate the unique characteristics of IR images from TMPs in manufacturing. This study presents a novel method for OD in unlabeled IR images from TMPs. The proposed method, called UIR-Net, consists of two components: label generation and DL model construction. Two case studies from automotive manufacturing, RSW and hot stamping, are reported to demonstrate the feasibility and effectiveness of the proposed method.

42 ENGINEERING↗
DOE OSTI2020

Materials Data on UIr by Materials Project

UIr crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 7-coordinate geometry to seven Ir atoms. There are a spread of U–Ir bond distances ranging from 2.77–3.06 Å. In the second U site, U is bonded in a 5-coordinate geometry to seven Ir atoms. There are a spread of U–Ir bond distances ranging from 2.79–3.27 Å. In the third U site, U is bonded in a 7-coordinate geometry to seven Ir atoms. There are a spread of U–Ir bond distances ranging from 2.77–3.05 Å. In the fourth U site, U is bonded in a 5-coordinate geometry to seven Ir atoms. There are a spread of U–Ir bond distances ranging from 2.80–3.26 Å. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 7-coordinate geometry to seven U and two Ir atoms. There are one shorter (3.08 Å) and one longer (3.18 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded in a 5-coordinate geometry to seven U and three Ir atoms. There are one shorter (2.98 Å) and one longer (3.07 Å) Ir–Ir bond lengths. In the third Ir site, Ir is bonded in a 7-coordinate geometry to seven U and two Ir atoms. The Ir–Ir bond length is 3.20 Å. In the fourth Ir site, Ir is bonded in a 5-coordinate geometry to seven U and three Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UIr by Materials Project

UIr crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to three U and five Ir atoms. There are a spread of U–U bond distances ranging from 2.59–2.78 Å. There are a spread of U–Ir bond distances ranging from 2.65–3.00 Å. In the second U site, U is bonded in a 1-coordinate geometry to one U and seven Ir atoms. The U–U bond length is 2.64 Å. There are a spread of U–Ir bond distances ranging from 2.69–3.10 Å. In the third U site, U is bonded in a 5-coordinate geometry to three U and two Ir atoms. The U–U bond length is 2.47 Å. There are one shorter (2.93 Å) and one longer (2.95 Å) U–Ir bond lengths. In the fourth U site, U is bonded in a 3-coordinate geometry to two U and one Ir atom. The U–Ir bond length is 3.12 Å. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 1-coordinate geometry to three U and seven Ir atoms. There are a spread of Ir–Ir bond distances ranging from 2.68–2.95 Å. In the second Ir site, Ir is bonded in a 10-coordinate geometry to three U and seven Ir atoms. There are a spread of Ir–Ir bond distances ranging from 2.65–2.77 Å. In the third Ir site, Ir is bonded in a 11-coordinate geometry to four U and seven Ir atoms. There are one shorter (2.65 Å) and one longer (2.82 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded in a 1-coordinate geometry to five U and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UIr by Materials Project

UIr crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 7-coordinate geometry to seven Ir atoms. There are a spread of U–Ir bond distances ranging from 2.79–3.06 Å. In the second U site, U is bonded in a 5-coordinate geometry to six Ir atoms. There are a spread of U–Ir bond distances ranging from 2.80–3.18 Å. In the third U site, U is bonded in a 7-coordinate geometry to seven Ir atoms. There are a spread of U–Ir bond distances ranging from 2.81–3.05 Å. In the fourth U site, U is bonded in a 5-coordinate geometry to seven Ir atoms. There are a spread of U–Ir bond distances ranging from 2.81–3.23 Å. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 7-coordinate geometry to seven U atoms. In the second Ir site, Ir is bonded in a 5-coordinate geometry to six U atoms. In the third Ir site, Ir is bonded in a 7-coordinate geometry to seven U atoms. In the fourth Ir site, Ir is bonded in a 5-coordinate geometry to seven U atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1997

Carbon in The Universe: PAHs and Clusters

Following the initial demonstration of this new technique (Science 265 1686 (1994)) and its application to a series of neutral PAHs which have been proposed as condidates for the UIRs (Nature 380, 227 (1996)), we have concentrated on two major aspects of this project. 1. Developing a detailed model for infrared emission spectra of a collection of highly excited PAH molecules, in which experimental bandshapes and temperature-dependent redshifts are used in conjunction with ab initio vibrational frequencies and intensities to simulate the UIR bands. This shows that a collection of nine different cations (as large as ovalene) reproduce the UIR features better than do a collection of the corresponding neutrals, but a detailed match with the UIRs is not obtained. 2. Construction of SPIRES apparatus for the study of PAH ion emission spectra. The design of this experiment is shown and described. Unfortunately a disasterous accident occurred just as we were preparing to start the testing of the ion apparatus. A vacuum implosion occurred, destroying the liquid He cooled monochromator. It has taken us nearly one full year to reconstruct this, and we arc only now in the final testing of the new system. We expect to try the ion experiments by the end of summer.

Saykally, Richard J.↗
NASA NTRS1998

Single photon infrared emission spectroscopy: a study of IR emission from UV laser excited PAHs between 3 and 15 micrometers

Single-photon infrared emission spectroscopy (SPIRES) has been used to measure emission spectra from polycyclic aromatic hydrocarbons (PAHs). A supersonic free-jet expansion has been used to provide emission spectra of rotationally cold and vibrationally excited naphthalene and benzene. Under these conditions, the observed width of the 3.3-micrometers (C-H stretch) band resembles the bandwidths observed in experiments in which emission is observed from naphthalene with higher rotational energy. To obtain complete coverage of IR wavelengths relevant to the unidentified infrared bands (UIRs), UV laser-induced desorption was used to generate gas-phase highly excited PAHs. Lorentzian band shapes were convoluted with the monochromator-slit function in order to determine the widths of PAH emission bands under astrophysically relevant conditions. Bandwidths were also extracted from bands consisting of multiple normal modes blended together. These parameters are grouped according to the functional groups mostly involved in the vibration, and mean bandwidths are obtained. These bandwidths are larger than the widths of the corresponding UIR bands. However, when the comparison is limited to the largest PAHs studied, the bandwidths are slightly smaller than the corresponding UIR bands. These parameters can be used to model emission spectra from PAH cations and cations of larger PAHs, which are better candidate carriers of the UIRs.

Non-NASA Center↗
NASA NTRS1985

Polycyclic aromatic hydrocarbons and the unidentified infrared emission bands - Auto exhaust along the Milky Way

The unidentified infrared emission features (UIR bands) are attributed to a collection of partially hydrogenated, positively charged polycyclic aromatic hydrocarbons (PAHs). This assignment is based on a spectroscopic analysis of the UIR bands. Comparison of the observed interstellar 6.2 and 7.7-micron bands with the laboratory measured Raman spectrum of a collection of carbon-based particulates (auto exhaust) shows a very good agreement, supporting this identification. The infrared emission is due to relaxation from highly vibrationally and electronically excited states. The excitation is probably caused by UV photon absorption. The infrared fluorescence of one particular, highly vibrationally excited PAH (chrysene) is modeled. In this analysis the species is treated as a molecule rather than bulk material and the non-thermodynamic equilibrium nature of the emission is fully taken into account. From a comparison of the observed ratio of the 3.3 to 11.3-micron UIR bands with the model calculations, the average number of carbon atoms per molecule is estimated to be about 20. The abundance of interstellar PAHs is calculated to be about 2 x 10 to the -7th with respect to hydrogen.

Allamandola, L. J.↗
NASA NTRS1986

The infrared emission bands. I - Correlation studies and the dependence on C/O ratio

Airborne measurements obtained for the unidentified IR (UIR) 5-8 micron emission bands of eight planetaries, eight locations in five reflection nebulae, and seven locations in four H II regions (including the Orion Bar), are presently compared with existing and new ground-based observations of the 3.3, 8.7, and 11.3 micron bands. The good correlations found between the strengths of all pairs of bands lead to the conclusion that all seven UIR features form a 'generic spectrum', although there are significant variations in the relative strengths of the features among the sources. The fraction of total far-IR luminosity radiated by a planetary in the strongest UIR feature at 7.7 microns is strongly correlated with the nebular C/O ratio, strongly suggesting that hydrocarbons are the carriers of these features.

Cohen, M.↗
NASA NTRS1986

Resolution of the 7.7 micrometers emission feature in NGC 7027

The unidentified infrared (UIR) features are a group of emission bands observed in a variety of objects, which can be characterized as having moderate density gas (densities from 1000 to 1,000,000/cu.cm.) and a nearby ultraviolet source. The origin of the features is still uncertain, but the current evidence points to Polycyclic Aromatic Hydrocarbons (PAHs) as the source of the UIR features. Problems with identifying PAHs as the source of the UIR features are discussed.

Bregman, J. D.↗
NASA NTRS1994

Infrared Emissions from Shock Heated Hydrocarbons

The primary objective of this study was to ascertain whether low molecular weight hydrocarbons (LMWH) in the range C4 to C7, upon heating to temperatures above 900 K, emit IR radiations at frequencies that correspond to the 'unidentified infrared' (UIR) features - the recorded emissions from a variety of astronomical sources - reflection nebulae, HII regions, planetary nebulae, spiral galaxies and other extra galactic objects. We describe IR emission spectra recorded from shock-heated gases (C2H2; (H3C)2C = CH2; H2C = C(CH3) - C(CH3) = CH2; (H3C)2C = CH - C(CH3) = CH2), that arise from excitation of the fundamental C-H stretching vibrations. While the IR emissions from LMWH, anticipated over the entire spectra range, do not present a perfect match to UIR, the correspondence over several wavelength regions is better than the emissions anticipated from polycyclic aromatic hydrocarbon (PAH) species. Finally, we briefly review the range of proposals that have been presented for the origin of the UIR bands.

Stephens, K. M.↗
NASA NTRS1998

The Unidentified Infrared Emission Bands: Identified

The so-called Unidentified Infrared or simply UIR bands, the infrared emission band spectrum associated with a wide variety of interstellar objects, can be modeled in detail by laboratory spectra of neutral and positively charged polycyclic aromatic hydrocarbon (PAH) mixtures. Fits are presented for the UIR emission from the protoplanetary nebula IRAS 22272+5435, the diffuse galactic medium, and the Orion HII/photodissociation front - a selection of objects which span the evolutionary range of interstellar material. These data directly address the spectroscopic criticisms previously leveled at the PAH hypothesis and demonstrate that PAH-related molecular species are indeed responsible for this widespread emission. Furthermore, these fits reflect the structure, abundance, and ionization state of the interstellar PAHs and, in turn, provide direct insight into the processes of carbon nucleation, growth and evolution in circumstellar shells and the interstellar medium. To date, no other candidate material which has been proposed to account for the UIR emission can as readily and specifically reproduce these spectral variations. Given the ubiquity of these species, this work demonstrates the tremendous potential of these species as probes of a new and heretofore largely unexplored facet of astrochemistry - potential which should make PAHs the probe of the next millennium much as CO has been for the last quarter century.

Hudgins, Douglas M.↗
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 NTRS1986

Infrared spectra of WC10 planetary nebulae nuclei

The 5.2 to 8.0 micron spectra are presented for two planetary nebulae nuclei Hen1044 (He2-113) and CPD-56 8032. The unidentified infrared (UIR) emission bands at 6.2 microns, 6.9 microns, 7.7 microns are present in the spectra of Hen1044 and in CPD-56 8032, and the 8.6 micron band is present in the long wavelength shoulder of the 7.7 micron band in the spectrum of CPD-56 8032. The 8 to 13 micron spectra of these two stars by Aitken et. al. clearly show the presence of the 8.6 micron band in He2-113 while weakly resolving this feature in the spectra of CPD-56 8032. In their spectra the 11.3 micron band is also clearly detected in both objects. The 6.2 micron and 7.7 micron bands are characteristic of the infrared active C-C stretching modes in polycyclic aromatic hydrocarbons (PAHs); the 3.3 micron, 8.6 micron, and 11.3 micron bands are respectively assigned to the in-plane stretching mode, the in-plane bending mode, and the out-of-plane bending mode of the aromatic CH bond. The weak 6.9 micron emission feature is attributed to the UIR spectrum by Bregman et. al. The IRAS LRS spectra of He2-113 (IRAS 14562-5406) and CPD-56 8032 (IRAS 17047-5650) are presented. Cohen et. al. identify the broad plateau from 11.3 to 13.0 microns in the spectrum of He2-113 with increased hydrogenation of PAHs. This broad plateau is not seen in the LRS spectrum of CPD-56 8032. Also, He2-113 has greater infrared excess emission in the 17-22 micron region than does CPD-56 8032.

Wooden, D. H.↗
NASA NTRS1989

Infrared fluorescence from PAHs in the laboratory

Several celestial objects, including UV rich regions of planetary and reflection nebulae, stars, H II regions, and extragalactic sources, are characterized by the unidentified infrared emission bands (UIR bands). A few years ago, it was proposed that polycyclic aromatic hydrocarbon species (PAHs) are responsible for most of the UIR bands. This hypothesis is based on a spectrum analysis of the observed features. Comparisons of observed IR spectra with lab absorption spectra of PAHs support the PAH hypothesis. An example spectrum is represented, where the Orion Bar 3.3 micron spectrum is compared with the absorption frequencies of the PAHs Chrysene, Pyrene, and Coronene. The laser excited 3.3 micron emission spectrum is presented from a gas phase PAH (azulen). The infrared fluorescence theory (IRF) is briefly explained, followed by a description of the experimental apparatus, a report of the results, and discussion.

Cherchneff, Isabelle↗
NASA NTRS1993

Infrared frequencies and intensities for astrophysically important polycyclic aromatic hydrocarbon cations

Polycyclic aromatic hydrocarbons (PAHs) have been implicated as the carriers of the 'unidentified infrared' (UIR) emission bands observed from the interstellar medium. It has long been thought that these molecules, if present, probably exist as cations. In this paper we present infrared spectra of the cations of five moderate-sized PAHs. The PAH cations have been produced by low-energy electron impact and then trapped and stabilized in argon matrices at 12 K. To date, results have been obtained on naphthalene, anthracene, pyrene, perylene, and coronene. A common feature of the infrared spectra of all these cations is the very different intensity pattern of the ions compared to the neutral parents. Visible and (partial) infrared spectra of the coronene cation are also presented. It is shown that the out-of-plane CH bending mode shifts to a position very close to the UIR band at 11.3 microns. The astrophysical impact of these observations is discussed.

Szczepanski, Jan↗
NASA NTRS1994

Investigating the 3.3 micron infrared fluorescence from naphthalene following ultraviolet excitation

Polycyclic aromatic hydrocarbon (PAH) type molecules are proposed as the carriers of the unidentified infrared (UIR) bands. Detailed studies of the 3.3 micrometer infrared emission features from naphthalene, the simplest PAH, following ultraviolet laser excitation are used in the interpretation of the 3.29 micrometer (3040 cm(sup -1)) UIR band. A time-resolved Fourier transform spectrometer is used to record the infrared emission spectrum of gas-phase naphthalene subsequent to ultraviolet excitation facilitated by an excimer laser operated at either 193 nm or 248 nm. The emission spectra differ significantly from the absorption spectrum in the same spectral region. Following 193 nm excitation the maximum in the emission profile is red-shifted 45 cm(sup -1) relative to the absorption maximum; a 25 cm(sup -1) red-shift is observed after 248 nm excitation. The red-shifting of the emission spectrum is reduced as collisional and radiative relaxation removes energy from the highly vibrationally excited molecules. Coupling between the various vibrational modes is thought to account for the differences between absorption and emission spectra. Strong visible emission is also observed following ultraviolet excitation. Visible emission may play an important role in the rate of radiative relaxation, which according to the interstellar PAH hypothesis occurs only by the slow emission of infrared photons. Studying the visible emission properties of PAH type molecules may be useful in the interpretation of the DIB's observed in absorption.

Williams, Richard M.↗