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NASA NTRS1983

Remote sensing of OH in the atmosphere using the technique of laser-induced fluorescence

The use of a laser-induced fluorescence technique for the sensitive measurement of the atmospheric hydroxyl radical is discussed. Results of laboratory studies of the fluorescence and other spectroscopic properties of OH which allow the calculation of OH concentrations from the returned signals for various altitudes, water vapor contents and temperatures are presented. The experimental setup used for airborne OH measurements is then described, with particular attention given to the use of a telescope for excitation and light collection in a coaxial configuration and the periodic tuning of the exciting radiation necessary to obtain an OH signal in the presence of strong solar and nonresonant fluorescence backgrounds. The best detection limit obtained to date with the system is noted to be about 700,000 OH/cu cm, and it is expected that, with planned improvements in detection and tuning schemes, limits in the neighborhood of 1,000,000 OH/cu cm will be achieved routinely.

Wang, C. C.↗

NASA NTRS1989

Spectroscopic study of combustion diagnostics on hydroxyl radicals

Experimental observations of propane/air flames have been carried out. Measurements of hydroxyl (OH) radical concentration have been made using resonance line absorption techniques. A microwave-pumped low pressure discharge in argon and water vapor is employed to produce strong OH radical band radiation in the 308 nm region. This radiation is transmitted through the plume and absorption data is taken at various radial positions using an optical multichannel analyzer. This absorption data is used to compute OH number density using a model for the absorption band characteristics as a function of temperature based on an atlas of line strengths. A numerical computation of flow fields, temperature profile, OH number density and water vapor mass fraction profiles was carried out by using a technique of computational fluid dynamics (CFD). The results of CFD computation are compared with experimental observation with a good agreement.

Eskridge, Richard↗

NASA NTRS1989

Radial velocity studies and absolute parameters of contact binaries. II - OO Aquilae

New high-precision radial velocities of the contact binary OO Aql have been obtained using the cross-correlation technique. The orbital elements have been corrected for proximity effects, using an analysis of published light curves of the system. The spectroscopically determined mass ratio of 0.843 is in excellent agreement with the photometrically determined value. OO Aql thus has one of the largest mass ratios observed for a contact binary. In contrast to almost all other contact binaries of G spectral type, the primary minimum is due to a transit by the less massive component, and thus the system is classified as an A-type contact binary. Absolute parameters are determined for OO Aql, which indicate that the primary component, although similar to the Sun in mass, is significantly more evolved. An age of about 8 Gyr and a metal abundance of one-half that of the Sun are determined. It seems that the system may have only recently evolved into contact, as suggested by Mochnacki, and that it is an important object for studies of the structure and evolution of contact binaries.

Hrivnak, Bruce J.↗

DOE OSTI2017

( d , n ) proton-transfer reactions on Be 9 , B 11 , C 13 , N 14 , 15 , and F 19 and spectroscopic factors at E d = 16 MeV

The (d,n) reaction has been studied with targets of 9 Be, 11 B, 13 C, 14,15 N, and 19F at E d = 16MeV using a deuterated liquid-scintillator array. Advanced spectral unfolding techniques with accurately measured scintillator response functions were employed to extract neutron energy spectra without the need for long-path neutron time-of-flight. An analysis of the proton-transfer data at forward angles to the ground states of the final nuclei, using finite-range distorted-wave Born approximation analysis with common bound-state, global, and local optical-model parameter sets, yields a set of self-consistent spectroscopic factors. These are compared with the results of several previous time-of-flight measurements, most done many years ago for individual nuclei at lower energy and often analyzed using zero-range transfer codes. In contrast to some of the earlier published data, our data generally compare well with simple shell-model predictions, with little evidence for uniform quenching (reduction from shell-model values) that has previously been reported from analysis of nucleon knock-out reactions. Data for low-lying excited states in 14 N from 13 C(d,n) also is analyzed and spectroscopic information relevant to nuclear astrophysics obtained. Here, a preliminary study of the radioactive ion beam induced reaction 7 Be(d,n), E( 7 Be) = 30MeV was carried out and indicates further improvements are needed for such measurements, which require detection of neutrons with E n < 2MeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2018

Optical and Chemical Characterization of Uranium Dioxide (UO 2 ) and Uraninite Mineral: Calculation of the Fundamental Optical Constants

Quantitative infrared single-angle reflectance spectroscopic measurements using a calibrated Fourier transform infrared spectrometer were performed on synthetic uranium dioxide (UO2), high-purity crystalline uraninite, and massive uraninite mineral. The massive uraninite mineral was found to contain not only UO2 but also large amounts of calcite and silicates. From the experimentally measured reflectance spectra across two spectral domains (the far- and mid-infrared) the fundamental optical constants n and k were calculated using the Kramers-Kronig transformation for each species. We discuss both the derived n and k results for these species as well as the careful sample preparation needed in order to mount, polish, and measure such samples through a wide spectral range using modern instrumentation and data processing techniques. Our results for the optical constants n and k of synthetic UO2 differ significantly from previously published literature values. This is attributed to both improved spectroscopic resolution but also to a better understanding of potential surface oxidation effects on the measured reflectance values, and hence the calculated optical constants.

DeVetter, Brent M.↗

DOE OSTI2026

Revealing Local Structures through Machine-Learning-Fused Multimodal Spectroscopy

Atomistic structures of materials offer valuable insights into their functionality. Determining these structures remains a fundamental challenge in materials science, especially for systems with defects. While both experimental and computational methods exist, each has limitations in resolving nanoscale structures. Core-level spectroscopies, such as X-ray absorption (XAS) or electron energy-loss spectroscopies (EELS), have been used to determine the local bonding environment and structure of materials. Recently, machine learning (ML) methods have been applied to extract structural and bonding information from XAS/EELS data. However, frameworks relying solely on a single data stream, defined as characterization data derived from a single element using one technique, are often insufficient because multiple local environments can yield similar spectral features, making it challenging to differentiate between competing structural hypotheses. Here, in this work, we address this challenge by integrating multimodal ab initio simulations, experimental data acquisition, and ML techniques for structure characterization. Our goal is to determine local structures and properties using EELS and XAS data from multiple elements and edges. To showcase our approach, we use various lithium nickel manganese cobalt (NMC) oxide compounds which are used for lithium ion batteries, including those with oxygen vacancies and antisite defects, as the sample material system. We successfully inferred local element content, ranging from lithium to transition metals, with quantitative agreement with experimental data. Beyond local element inference, we find that ML model based on multimodal spectroscopic data is able to determine whether local defects such as oxygen vacancy and antisites are present, a task which is impossible for single mode spectra or other experimental techniques. Furthermore, our framework is able to provide physical interpretability, bridging spectroscopy with the local atomic and electronic structures.

battery↗

DOE OSTI2022

Spectroscopic signatures and oxidation characteristics of nanosecond laser-induced cerium plasmas

Improving technologies related to the wide area environmental sampling of nuclear materials supports the nuclear nonproliferation mission of preventing the proliferation of nuclear weapons by monitoring nuclear weapons tests and detecting undeclared nuclear fuel cycle activities. Standoff, laser-based detection techniques such as laser-induced breakdown spectroscopy have the potential to offer robust, field-deployable methods that provide rapid element-specific and phase identifiable measurements over a wide range of materials. This work aims to elucidate the effects of atmospheric conditions and oxidation reactions on the highly complex and transient spectroscopic signatures of laser-induced plutonium surrogate plasmas. Time-resolved spectra of nanosecond laser ablation cerium plasmas were measured using laser-induced breakdown spectroscopy in a range of atmospheres containing low to high concentrations of oxygen. Here, the growth of strong CeO molecular emission bands was observed in the visible spectrum, where it was shown that the persistence of CeO is reduced from around 60 μs to 50 μs in oxygen rich atmospheric environments. To further investigate the growth and depletion of CeO in the laser-produced plasma, ratios of CeO-to-Ce emission were generated using integrated intensities corresponding to the Q-branch of the CeO D 1 -X 1 transitions and numerous strong atomic Ce peaks. It was determined that the fastest rate of formation of CeO in argon occurred for moderate oxygen mass fractions between 0.10 and 0.15 while the ratios were reduced at higher oxygen mass fractions (i.e., Y O 2 = 0.20) due to competing oxidation reactions and lower plasma temperatures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Application of Synchrotron Radiation-based Methods for Environmental Biogeochemistry: Introduction to the Special Section

To understand the biogeochemistry of nutrients and contaminants in environmental media, their speciation and behavior under different conditions and at multiple scales must be determined. Synchrotron radiation-based X-ray techniques allow scientists to elucidate the underlying mechanisms responsible for nutrient and contaminant mobility, bioavailability, and behavior. The continuous improvement of synchrotron light sources and X-ray beamlines around the world has led to a profound transformation in the field of environmental biogeochemistry and, subsequently, to significant scientific breakthroughs. Following this introductory paper, this special collection includes 10 papers that either present targeted reviews of recent advancements in spectroscopic methods that are applicable to environmental biogeochemistry or describe original research studies conducted on complex environmental samples that have been significantly enhanced by incorporating synchrotron radiation-based X-ray technique(s). We believe that the current focus on improving the speciation of ultra-dilute elements in environmental media through the ongoing optimization of synchrotron technologies (e.g., brighter light sources, improved monochromators, more efficient detectors) will help to significantly push back the frontiers of environmental biogeochemistry research. As many of the relevant techniques produce extremely large datasets, we also identify ongoing improvements in data processing and analysis (e.g., software improvements and harmonization of analytical methods) as a significant requirement for environmental biogeochemists to maximize the information that can be gained using these powerful tools.

58 GEOSCIENCES↗

DOE OSTI2017

Spectroscopic Study of L Hypernuclei with Electron Beams at Jefferson Lab

The missing mass spectroscopy of L hypernuclei with the (e, e'K^+) reaction was started from 2000 at Jefferson Lab. In this fifteen years, various hypernuclei (A = 7 - 52) including hyperon (L, S^0) productions have been studied with newly developed experimental techniques. The (e, e'K^+) reaction spectroscopy of L hypernuclei features its capability of absolute missing mass calibration and production of new species of hypernuclei which are the isospin partners of well studied hypernuclei by (K^-, pi-) and (pi^+, K^+) reactions. In this paper, we will review how we established the (e, e'K^+) spectroscopic study of hypernuclei.

Nakamura, Satoshi↗

DOE OSTI2023

The spectroscopic quadrupole moment of the 2 1 + state of 12 C: A benchmark of theoretical models

The spectroscopic quadrupole moment of the first 2 + state of 12 C has been measured employing the Coulomb-excitation re-orientation technique. Our result of $Q_{s} (2^{+}_{1}) = +9.3^{+3.5}_{-3.8}$ efm 2 suggests a larger oblate deformation than previously reported. Combining this with the consistently re-analyzed adopted value, we present the most precise value to date of $Q_{s} (2^{+}_{1})$ = +9.5(18) efm 2 , which is consistent with a geometrical rotor description. This simple outcome is compared to state-of-the-art shell-model, mean-field, ab initio calculations, cluster-based and geometrical-like theories, which show varying degrees of emergent quadrupole collectivity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2011

Modeling of a Low-Background Spectroscopic Position-Sensitive Neutron Detector

A new low-background spectroscopic direction-sensitive neutron detector that would allow one to reduce the neutron background component in passive and active neutron detection techniques is proposed. The detector is based on thermal neutron detectors surrounded by a fast neutron scintillation detector, which serves at the same time as a neutron moderator. Direction sensitivity is achieved by coincidence/anticoincidence analysis between different parts of the scintillator. Results of mathematical modeling of several detector configurations are presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2014

Photometric study of single-shot energy-dispersive x-ray diffraction at a laser plasma facility

The low repetition rates and possible shot-to-shot variations in laser-plasma studies place a high value on single-shot diagnostics. For example, white-beam scattering methods based on broadband backlighter x-ray sources are used to determine changes in the structure of laser-shocked crystalline materials by the evolution of coincidences of reciprocal lattice vectors and kinematically allowed momentum transfers. Here, we demonstrate that white-beam techniques can be extended to strongly disordered dense plasma and warm dense matter systems where reciprocal space is only weakly structured and spectroscopic detection is consequently needed to determine the static structure factor and thus, the ion-ion radial distribution function. Specifically, we report a photometric study of energy-dispersive x-ray diffraction (ED-XRD) for structural measurement of high energy density systems at large-scale laser facilities such as OMEGA and the National Ignition Facility. We find that structural information can be obtained in single-shot ED-XRD experiments using established backlighter and spectrometer technologies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2012

A DISK-BASED DYNAMICAL MASS ESTIMATE FOR THE YOUNG BINARY V4046 Sgr

We present sensitive, arcsecond-resolution Submillimeter Array observations of the {sup 12}CO J = 2-1 line emission from the circumstellar disk orbiting the double-lined spectroscopic binary star V4046 Sgr. Based on a simple model of the disk structure, we use a novel Monte Carlo Markov Chain technique to extract the Keplerian velocity field of the disk from these data and estimate the total mass of the central binary. Assuming the distance inferred from kinematic parallax measurements in the literature (d Almost-Equal-To 73 pc), we determine a total stellar mass M {sub *} = 1.75{sup +0.09} {sub -0.06} M {sub Sun} and a disk inclination i{sub d} = 33.{sup 0}5{sup +0.7} {sub -1.4} from face-on. These measurements are in excellent agreement with independent dynamical constraints made from multi-epoch monitoring of the stellar radial velocities, confirming the absolute accuracy of this precise ({approx}few percent uncertainties) disk-based method for estimating stellar masses and reaffirming previous assertions that the disk and binary orbital planes are well aligned (with |i{sub d} - i {sub *}| Almost-Equal-To 0.{sup 0}1 {+-} 1 Degree-Sign ). Using these results as a reference, we demonstrate that various pre-main-sequence evolution models make consistent and accurate predictions for the masses of the individual components of the binary, and uniformly imply an advanced age of {approx}5-30 Myr. Taken together, these results verify that V4046 Sgr is one of the precious few nearby and relatively evolved pre-main-sequence systems that still hosts a gas-rich accretion disk.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

RED SUPERGIANTS AS COSMIC ABUNDANCE PROBES: THE SCULPTOR GALAXY NGC 300

We present a quantitative spectroscopic study of 27 red supergiants (RSGs) in the Sculptor Galaxy NGC 300. J-band spectra were obtained using KMOS on the Very Large Telescope and studied with state of the art synthetic spectra including NLTE corrections for the strongest diagnostic lines. We report a central metallicity of [Z] = −0.03 ± 0.05 with a gradient of −0.083 ± 0.014 [dex/kpc], in agreement with previous studies of blue supergiants and H ii-region auroral line measurements. This result marks the first application of the J-band spectroscopic method to a population of individual RSG stars beyond the Local Group of galaxies and reveals the great potential of this technique.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

THE SDSS-HET SURVEY OF KEPLER ECLIPSING BINARIES: SPECTROSCOPIC DYNAMICAL MASSES OF THE KEPLER-16 CIRCUMBINARY PLANET HOSTS

We have used high-resolution spectroscopy to observe the Kepler-16 eclipsing binary as a double-lined system and measure precise radial velocities for both stellar components. These velocities yield a dynamical mass ratio of q = 0.2994 {+-} 0.0031. When combined with the inclination, i 90.{sup 0}3401{sup +0.0016}{sub -0.0019}, measured from the Kepler photometric data by Doyle et al. (D11), we derive dynamical masses for the Kepler-16 components of M{sub A} = 0.654 {+-} 0.017 M{sub Sun} and M{sub B} = 0.1959 {+-} 0.0031 M{sub Sun }, a precision of 2.5% and 1.5%, respectively. Our results confirm at the {approx}2% level the mass-ratio derived by D11 with their photometric-dynamical model (PDM), q = 0.2937 {+-} 0.0006. These are among the most precise spectroscopic dynamical masses ever measured for low-mass stars and provide an important direct test of the results from the PDM technique.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Multimodal spectroscopy of order parameter distributions

We present a multimodal spectroscopic paradigm that enables independent measurement of charge and spin degrees of freedom (DOF) in strongly correlated materials. This spin-based technique probes symmetry-specific Hamiltonian parameters by analyzing how the time delay between applied pulses (τ) affects the response. We demonstrate ways in which charge DOF that couple through the quadrupolar interaction (inversion symmetric) can be independently measured even in the presence of large magnetic noise (inversion asymmetric). The method quantifies both the strength of the interactions and their distribution (noise). We provide protocols to directly and independently measure the distribution of interaction strengths, even when the average value of the interaction is zero. By independently measuring distributions of different forms of disorder, this methodology can elucidate which microscopic symmetry drives a phase transition. Here, we discuss potential applications to study complex phase transitions in strongly interacting quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

New Insights from Sum Frequency Generation Vibrational Spectroscopy into the Interactions of Islet Amyloid Polypeptides with Lipid Membranes

Studies of amyloid polypeptides on membrane surfaces have gained increasing attention in recent years. Several studies have revealed that membranes can catalyze protein aggregation and that the early products of amyloid aggregation can disrupt membrane integrity, increasing water permeability and inducing ion cytotoxicity. Nonetheless, probing aggregation of amyloid proteins on membrane surfaces is challenging. Surface-specific methods are required to discriminate contributions of aggregates at the membrane interface from those in the bulk phase and to characterize protein secondary structures in situ and in real time without the use of perturbing spectroscopic labels. Here, we review the most recent applications of sum frequency generation (SFG) vibrational spectroscopy applied in conjunction with computational modeling techniques, a joint experimental and computational methodology that has provided valuable insights into the aggregation of islet amyloid polypeptide (IAPP) on membrane surfaces. These applications show that SFG can provide detailed information about structures, kinetics, and orientation of IAPP during interfacial aggregation, relevant to the molecular mechanisms of type II diabetes. These recent advances demonstrate the promise of SFG as a new approach for studying amyloid diseases at the molecular level and for the rational drug design targeting early aggregation products on membrane surfaces.

Endocrinology & Metabolism↗

DOE OSTI2011

Magnetic spectroscopy and microscopy of functional materials

Heusler intermetallics Mn 2 Y Ga and X 2 MnGa (X; Y =Fe, Co, Ni) undergo tetragonal magnetostructural transitions that can result in half metallicity, magnetic shape memory, or the magnetocaloric effect. Understanding the magnetism and magnetic behavior in functional materials is often the most direct route to being able to optimize current materials for todays applications and to design novel ones for tomorrow. Synchrotron soft x-ray magnetic spectromicroscopy techniques are well suited to explore the the competing effects from the magnetization and the lattice parameters in these materials as they provide detailed element-, valence-, and site-specifc information on the coupling of crystallographic ordering and electronic structure as well as external parameters like temperature and pressure on the bonding and exchange. Fundamental work preparing the model systems of spintronic, multiferroic, and energy-related compositions is presented for context. The methodology of synchrotron spectroscopy is presented and applied to not only magnetic characterization but also of developing a systematic screening method for future examples of materials exhibiting any of the above effects. The chapter progression is as follows: an introduction to the concepts and materials under consideration (Chapter 1); an overview of sample preparation techniques and results, and the kinds of characterization methods employed (Chapter 2); spectro- and microscopic explorations of X 2 MnGa/Ge (Chapter 3); spectroscopic investigations of the composition series Mn 2 Y Ga to the logical Mn 3 Ga endpoint (Chapter 4); and a summary and overview of upcoming work (Chapter 5). Appendices include the results of a Think Tank for the Graduate School of Excellence MAINZ (Appendix A) and details of an imaging project now in progress on magnetic reversal and domain wall observation in the classical Heusler material Co 2 FeSi (Appendix B).

36 MATERIALS SCIENCE↗