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At least 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Gas-Phase Synthesis of Coronene through Stepwise Directed Ring Annulation

Molecular beam experiments together with electronic structure calculations provide the first evidence of a complex network of elementary gas-phase reactions culminating in the bottom-up preparation of the 24π aromatic coronene (C 24 H 12 ) molecule–a representative peri-fused polycyclic aromatic hydrocarbon (PAH) central to the complex chemistry of combustion systems and circumstellar envelopes of carbon stars. The gas-phase synthesis of coronene proceeds via aryl radical-mediated ring annulations through benzo[e]pyrene (C 20 H 12 ) and benzo[ghi]perylene (C 22 H 12 ) involving armchair-, zigzag-, and arm-zig-edged aromatic intermediates, highlighting the chemical diversity of molecular mass growth processes to polycyclic aromatic hydrocarbons. Furthermore, the isomer-selective identification of five- to six-ringed aromatics culminating with the detection of coronene is accomplished through photoionization and is based upon photoionization efficiency curves along with photoion mass-selected threshold photoelectron spectra, providing a versatile concept of molecular mass growth processes via aromatic and resonantly stabilized free radical intermediates to two-dimensional carbonaceous nanostructures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

A fast data acquisition system for the study of transient events by high repetition rate time-of-flight mass spectrometry

Recent advances in commercially available data acquisition electronics embodying high speed A/D conversion coupled to increased memory storage have now made practical (at least within time intervals of a third of a millisecond or more) the capturing of all of the data generated by a high repetition rate time-of-flight mass spectrometer producing complete spectra every 25 to 35 microseconds. Such a system was assembled and interfaced with a personal computer for control and management of data. The applications are described for recording time-resolved spectra of individual vapor plumes induced from the pulsed-laser heating of material. Each laser pulse triggers the system to generate automatically a 3-dimensional (3-D) presentation of the time-resolved spectra with m/z labeling of the major mass peaks, plus an intensity versus time display of both the laser pulse and the resulting vapor pulse. The software also permits storing of data and its presentation in various additional forms.

Lincoln, K. A.↗
DOE OSTI2025

2025 ASMS Investigation of the Collision-Induced Dissociation Mechanism of Protonated TODGA with IRIS

Title (20 words): Investigation of the Collision-Induced Dissociation Mechanism of Protonated TODGA with IRIS Introduction (120 words): One of the challenges facing wide-spread adoption of nuclear power is the development of efficient separation processes for used nuclear fuel. The molecules in separation processes are subjected to an extreme environment due to the high radiation fields from the used fuel and highly acidic media used for fuel dissolution, which results in significant molecular degradation, leading to reduced process efficiency. These degradation products must be identified and studied so mitigation strategies can be developed to maintain process efficiency. However, complex systems can have many degradation products, complicating identification. Untargeted analysis tools could be used to understand radiation chemistry in complex systems. However, this would necessitate improved understanding of the gas-phase fragmentation mechanisms of fuel cycle molecules like tetraoctyldiglycolamide (TODGA). Methods (120 words): The gas-phase fragmentation of protonated TODGA was investigated using collision-induced dissociation (CID), resonance ejection, and infrared ion spectroscopy (IRIS). CID and resonance ejection experiments were conducted using a Bruker Daltonics (Bremen, Gemany) SolariX XR fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer. IRIS spectra of protonated TODGA and its two CID fragmentation products were measured using a modified Bruker amaZon Speed ETD 3D quadrupole ion trap mass spectrometer coupled to the Free Electron Lasers for Infrared eXperiments (FELIX) free electron laser. Measured spectra were compared with density functional theory (DFT) calculations using the Gaussian 16, Revision C.02 software package with the ?B97X-D functional and def2-TZVPP basis sets. Candidate structures were generated using the CREST 3.0 conformational sampling software tool. Preliminary Data (300 words): Collision-induced dissociation of protonated TODGA ([C36H73N2O3]+, m/z=581.562) results two fragment ions, one at m/z=340.285 assigned as [C20H38NO3]+ and the other at m/z=312.290, assigned as [C19H38NO2]+. Based on the assigned formula and the structure of protonated TODGA, the fragment at m/z=340.285 is likely formed from elimination of neutral dioctylamine. Comparison of the IRIS spectrum of m/z=340.285 with DFT predictions suggests it contains a ring structure, and is assigned as N-octyl-N-(6-oxo-1,4-dioxan-2-ylidene)octan-1-aminium. Based on this structure and the structure of protonated TODGA, we hypothesize this fragment formed from elimination of neutral dioctylamine followed by a ring closure mechanism. Comparison of the IRIS spectrum of the fragment at m/z=312.290 with DFT predictions also indicated the presence of a ring structure, assigned as N-(1,3-dioxolan-4-ylidene)-N-octyloctan-1-aminium. This product could be formed from elimination of carbon monoxide from the ring of m/z=340.285 as a sequential fragmentation or formed directly from protonated TODGA via elimination of neutral N,N-dioctylformamide followed by a ring closure. Resonance ejection experiments where m/z=340 was continuously ejected from the IRC cell showed no decrease in intensity of m/z=312.290 across several collision energies, suggesting that the later, direct formation mechanism, dominates. The location of the ionizing proton in protonated TODGA is important for modeling the fragmentation mechanisms. DFT calculations suggested that the position of bands involving the coupled vibrations of the amide C—N and C=O bonds in TODGA are the most sensitive to proton location. Evaluation of the IRIS spectrum of protonated TODGA suggests that the ionizing proton is located between the two amid oxygens. This protonation location was calculated to lie approximately 30 kJ/mol lower in energy than the next lowest energy location, with the proton located solely on one of the amide oxygens. Novel aspect (20 words): Infrared ion spectroscopy combined with resonance ejection experiments and density functional theory to probe the collision-induced dissociation mechanism of tetraoctyldiglycolamide.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗
DOE OSTI2012

TWO EXTRASOLAR ASTEROIDS WITH LOW VOLATILE-ELEMENT MASS FRACTIONS

Using ultraviolet spectra obtained with the Cosmic Origins Spectrograph on the Hubble Space Telescope, we extend our previous ground-based optical determinations of the composition of the extrasolar asteroids accreted onto two white dwarfs, GD 40 and G241-6. Combining optical and ultraviolet spectra of these stars with He-dominated atmospheres, 13 and 12 polluting elements are confidently detected in GD 40 and G241-6, respectively. For the material accreted onto GD 40, the volatile elements C and S are deficient by more than a factor of 10 and N by at least a factor of 5 compared to their mass fractions in primitive CI chondrites and approach what is inferred for bulk Earth. A similar pattern is found for G241-6 except that S is undepleted. We have also newly detected or placed meaningful upper limits for the amount of Cl, Al, P, Ni, and Cu in the accreted matter. Extending results from optical studies, the mass fractions of refractory elements in the accreted parent bodies are similar to what is measured for bulk Earth and chondrites. Thermal processing, perhaps interior to a snow line, appears to be of central importance in determining the elemental compositions of these particular extrasolar asteroids.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

The Pre-He White Dwarfs in Eclipsing Binaries. I. WASP 0131+28

We report the first BV light curves and high-resolution spectra of the post-mass transfer binary star WASP 0131+28 to study the absolute properties of extremely low-mass white dwarfs. From the observed spectra, the double-lined radial velocities were derived, and the effective temperature and rotational velocity of the brighter, more massive primary were found to be T{sub eff,1}=10,000±200 K and v{sub 1}sin i = 55 ± 10 km s{sup −1}, respectively. The combined analysis of the Transiting Exoplanet Survey Satellite (TESS) archive data and ours yielded the accurate fundamental parameters of the program target. The masses were derived to about 1.0% accuracy and the radii to 0.6%, or better. The secondary component's parameters of M{sub 2}=0.200±0.002 M{sub ⊙}, R{sub 2}=0.528±0.003 R{sub ⊙}, T{sub eff,2} = 11,186 ± 235 K, and L{sub 2}=3.9±0.3 L{sub ⊙} are in excellent agreement with the evolutionary sequence for a helium-core white dwarf of mass 0.203 M{sub ⊙}, and indicates that this star is halfway through the constant luminosity phase. The results presented in this article demonstrate that WASP 0131+28 is an EL CVn eclipsing binary in a thin disk, which is formed from the stable Roche-lobe overflow channel and composed of a main-sequence dwarf with a spectral type A0 and a pre-He white dwarf.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

SPECTRAL CLASSIFICATION OF GALAXIES AT 0.5 {<=} z {<=} 1 IN THE CDFS: THE ARTIFICIAL NEURAL NETWORK APPROACH

The aim of this work is to combine spectral energy distribution (SED) fitting with artificial neural network techniques to assign spectral characteristics to a sample of galaxies at 0.5 < z < 1. The sample is selected from the spectroscopic campaign of the ESO/GOODS-South field, with 142 sources having photometric data from the GOODS-MUSIC catalog covering bands between {approx}0.4 and 24 {mu}m in 10-13 filters. We use the CIGALE code to fit photometric data to Maraston's synthesis spectra to derive mass, specific star formation rate, and age, as well as the best SED of the galaxies. We use the spectral models presented by Kinney et al. as targets in the wavelength interval {approx}1200-7500 A. Then a series of neural networks are trained, with average performance {approx}90%, to classify the best SED in a supervised manner. We consider the effects of the prominent features of the best SED on the performance of the trained networks and also test networks on the galaxy spectra of Coleman et al., which have a lower resolution than the target models. In this way, we conclude that the trained networks take into account all the features of the spectra simultaneously. Using the method, 105 out of 142 galaxies of the sample are classified with high significance. The locus of the classified galaxies in the three graphs of the physical parameters of mass, age, and specific star formation rate appears consistent with the morphological characteristics of the galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Accretion and OH photodissociation at a nearby T Tauri system in the β Pictoris moving group

We present spectra of an M-type, binary star system (LDS 5606) that belongs to the nearby ∼20 Myr old β Pictoris moving group. Both stars are very dusty; the dustier member displays optical emission lines from eight elements indicative of ongoing mass accretion. The spectra of both stars contain oxygen forbidden line emission at 6302 and 5579 Å, consistent with a recent model of far ultraviolet photodissociation of OH molecules in a circumstellar disk. These are the oldest dwarf stars presently known to display such a phenomenon. The spectral energy distribution of the dustier star indicates substantial quantities of dust as hot as 900 K, and its fractional infrared luminosity (L {sub IR}/L {sub bol}) is almost as large as that of the main sequence record holder, V488 Per. The LDS 5606 binary joins a remarkable group of very dusty, old, T Tauri stars that belong to widely separated multiple systems.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2002

FUV Spectra of Evolved Late-K and M Stars: Mass Loss Revisited and Stellar Activity

This is the final report for the FUSE Cycle 1 program A100: FUV Spectra of Evolved Late-K and M Stars: Mass Loss revisited and Stellar Activity. Targets alpha TrA (K3 II) and gamma Cru (M3 III) were originally assigned 25 ksec each, to be observed in the medium aperture. Once the in-flight performance and telescope alignment problems were known, the observations were reprogrammed to optimized the scientific return of the program. Alpha TrA was scheduled for 25 ksec observations in both the medium and large apertures. The principle aim of this program was to measure the stellar FUV line and continuum emission, in order to estimate the photoionization radiation field and to determine the level of stellar activity through the fluxes in the collisionally excited high temperature diagnostics: C III 977Angstroms and O VI 1032,1038Angstrom doublet. The medium aperture observations were obtained successfully while the large aperture observations were thought by Johns Hopkins University (JHU)to be lost to satellite problems. There was insufficient signal-to- noise in the medium aperture short wavelength Sic channels to do quantitative science.

Harper, Graham M.↗
DOE OSTI2024

Advancing the Prediction of MS/MS Spectra Using Machine Learning

Tandem mass spectrometry (MS/MS) is an important tool for the identification of small molecules and metabolites where resultant spectra are most commonly identified by matching them with spectra in MS/MS reference libraries. While popular, this strategy is limited by the contents of existing reference libraries. In response to this limitation, various methods are being developed for the in silico generation of spectra to augment existing libraries. Recently, machine learning and deep learning techniques have been applied to predict spectra with greater speed and accuracy. Here, in this work, we investigate the challenges these algorithms face in achieving fast and accurate predictions on a wide range of small molecules. The challenges are often amplified by the use of generic machine learning benchmarking tactics, which lead to misleading accuracy scores. Curating data sets, only predicting spectra for sufficiently high collision energies, and working more closely with experimental mass spectrometrists are recommended strategies to improve overall prediction accuracy in this nuanced field.

47 OTHER INSTRUMENTATION↗
DOE OSTI2011

Measurement and Interpretation of Moments in Inclusive Semileptonic Decays B-bar to X_c ell^-

We present results for the moments of observed spectra in inclusive semileptonic B-meson decays to charm hadrons {bar B} {yields} X{sub c} {ell}{sup -}{bar {nu}}. Moments of the hadronic-mass and the combined mass-and-energy spectra for different minimum electron or muon momenta between 0.8 and 1.9 GeV/c are obtained from a sample of 232 x 10{sup 6} {Gamma}(4S) {yields} B{bar B} events, collected with the BABAR detector at the PEP-II asymmetric-energy B-meson factory at SLAC. We also present a reevaluation of the moments of electron-energy spectra and partial decay fractions B({bar B} {yields} X{sub c}e{sup -}{bar {nu}}) for minimum electron momenta between 0.6 and 1.5 GeV/c based on a sample of 51 x 10{sup 6} {Gamma}(4S) {yields} B{bar B} events. The measurements are used for the extraction of the total decay fraction, the Cabibbo-Kobayashi-Maskawa (CKM) matrix element |V{sub cb}|, the quark masses m{sub b} and m{sub c}, and four heavy-quark QCD parameters in the framework of a Heavy-Quark Expansion (HQE). We find B({bar B} {yields} X{sub c}{ell}{sup -}{bar {nu}}) = (10.64 {+-} 0.17 {+-} 0.06)% and |V{sub cb}| = (42.05 {+-} 0.45 {+-} 0.70) x 10{sup -3}.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

Suppression effect of silicon (Si) on Er{sup 3+} 1.54μm excitation in ZnO thin films

We have investigated the photoluminescence (PL) characteristics of ZnO:Er thin films on Si (100) single crystal and SiO{sub 2}-on-silicon (SiO{sub 2}) substrates, synthesized by radio frequency magnetron sputtering. Rutherford backscattering/channeling spectrometry (RBS), X-ray diffraction (XRD) and atomic force microscope (AFM) were used to analyze the properties of thin films. The diffusion depth profiles of Si were determined by second ion mass spectrometry (SIMS). Infrared spectra were obtained from the spectrometer and related instruments. Compared with the results at room temperature (RT), PL (1.54μm) intensity increased when samples were annealed at 250°C and decreased when at 550°C. A new peak at 1.15μm from silicon (Si) appeared in 550°C samples. The Si dopants in ZnO film, either through the diffusion of Si from the substrate or ambient, directly absorbed the energy of pumping light and resulted in the suppression of Er{sup 3+} 1.54μm excitation. Furthermore, the energy transmission efficiency between Si and Er{sup 3+} was very low when compared with silicon nanocrystal (Si-NC). Both made the PL (1.54μm) intensity decrease. All the data in experiments proved the negative effects of Si dopants on PL at 1.54μm. And further research is going on.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

New ZZ Ceti Stars from the LAMOST Survey

The spectroscopic sky survey carried out by the Large Sky Area Multi-Object Fiber Spectroscopic Telescope (LAMOST) provides the largest stellar spectra library in the world to date. A large number of new DA white dwarfs had been identified based on the LAMOST spectra. The effective temperature (T{sub eff}) and surface gravity (logg) of most DA white dwarfs were determined and published in the catalogs. We selected ZZ Ceti candidates from the published catalogs by considering whether their T{sub eff} are situated in the ZZ Ceti instability strip. The follow-up time-series photometric observations for the candidates were performed in 2015 and 2016. Four stars: LAMOST J004628.31+343319.90, LAMOST J062159.49+252335.9, LAMOST J010302.46+433756.2, and LAMOST J013033.90+273757.9 are finally confirmed to be new ZZ Ceti stars. They show dominant peaks with amplitudes rising above the 99.9% confidence level in the amplitude spectra. As LAMOST J004628.31+343319.90 has an estimated mass of ∼0.40 M{sub ⊙}, and LAMOST J013033.90+273757.9 has a mass of ∼0.45 M{sub ⊙} derived from their logg values, these two stars are inferred to be potential helium-core white dwarfs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Aluminum hydroxide, bayerite, boehmite, and gibbsite ToF-SIMS spectra in the negative ion mode. I

We report time-of-flight secondary ion mass spectrometry (ToF-SIMS) was performed for boehmite (AOH-60) and its potential products of oxidation including pseudo-boehmite (AOH-180), α- and γ-Al 2 O 3 , and α- and γ-Al(OH) 3 . Since boehmite is often incorporated on cladding materials to prevent corrosion, surface analysis techniques are performed to determine the amount of oxidation present. This ToF-SIMS spectral library is of significance because it includes boehmite and its potential oxidation products (i.e., aluminum oxide and hydroxide), which can be used to compare to spectra obtained for real-world samples containing boehmite. Furthermore, ToF-SIMS is often used as a complementary technique to x-ray photoelectron spectroscopy due to its surface sensitivity and ability to compare spectra via a multivariate analysis, therefore establishing that the molecular signatures of boehmite and relevant compounds are essential for peak identification. The SIMS spectra shown are acquired from commercially available powders, which were deposited onto a silicon wafer substrate via liquid slurry drop casting. This library of SIMS mass spectra will serve as a comparison of boehmite [γ-AlO(OH)], pseudo-boehmite [AlOOH∙nH 2 O], α- and γ-Al 2 O 3 aluminum oxide, and α- and γ-Al 2 O 3 aluminum hydroxide in the negative ion mode, which compliments those reported in the positive ion mode.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Spectroscopy, Thermochemistry, and Reactivity of Lanthanide and Actinide Molecules (Final Report)

The research undertaken under this grant is described in this document. The document describes progress in the construction of an instrument for recording photodissociation action spectra of mass-selected cryo-cooled cations. The instrument is not yet functional, but we anticipate trapping ions and conducting photodissociation experiments before the end of the year. It also describes resonant two-photon ionization spectra that have been recorded for uranium mononitride (UN) in the visible portion of the spectrum. These experiments are still underway at the present time. Although the spectra are a bit difficult to properly fit, due to upper state perturbations, it appears that the molecule has a ground state with Ω = 3.5 and a bond length of approximately 1.76 Å. Finally, results on the thermochemistry and reactivity of Th + are presented. In these studies the bond energies of the following bonds have been determined: D 0 (Th + -2O) = 10.2 ± 0.2 eV; D0(Th + -N) = 6.69 ± 0.35 eV; D0(Th + -O) = 8.40 ± 0.28 eV; D 0 (OTh + -O) = 1.8 ± 0.4 eV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

'Dynamical Supersymmetry Breaking, with Flavor'

We explore calculable models with low-energy supersymmetry where the flavor hierarchy is generated by quark and lepton compositeness, and where the composites emerge from the same sector that dynamically breaks supersymmetry. The observed pattern of Standard Model fermion masses and mixings is obtained by identifying the various generations with composites of different dimension in the ultraviolet. These 'single-sector' supersymmetry breaking models give rise to various spectra of soft masses which are, in many cases, quite distinct from what is commonly found in models of gauge or gravity mediation. In typical models which satisfy all flavor-changing neutral current constraints, both the first and second generation sparticles have masses of order 20 TeV, while the stop mass is a few TeV. In other cases, all sparticles obtain masses of order a few TeV predominantly from gauge mediation, even though the first two generations are composite.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1986

Effect of an oxygen plasma on the physical and chemical properties of several fluids for the liquid droplet radiator

The Liquid Droplet Radiator is one of several radiator systems currently under investigation by NASA Lewis Research Center. It involves the direct exposure of the radiator working fluid to the space environment. An area of concern is the potential harmful effects of the low-Earth-orbit atomic oxygen environment on the radiator working fluid. To address this issue, seven candidate fluids were exposed to an oxygen plasma environment in a laboratory plasma asher. The fluids studied included Dow Corning 705 Diffusion Pump Fluid, polymethylphenylsiloxane and polydimethlsiloxane, both of which are experimental fluids made by Dow Corning, Fomblin Z25, made by Montedison, and three fluids from the Krytox family of fluids, Krytox 143AB, 1502, and 16256, which are made by DuPont. The fluids were characterized by noting changes in visual appearance, physical state, mass, and infrared spectra. Of the fluids tested, the Fomblin and the three Krytoxes were the least affected by the oxygen plasma. The only effect noted was a change in mass, which was most likely due to an oxygen-catalyzed deploymerization of the fluid molecule.

Gulino, D. A.↗
NASA NTRS1987

Effect of an oxygen plasma on the physical and chemical properties of several fluids for the Liquid Droplet Radiator

The Liquid Droplet Radiator is one of several radiator systems currently under investigation by NASA Lewis Research Center. It involves the direct exposure of the radiator working fluid to the space environment. An area of concern is the potential harmful effects of the low-Earth-orbit atomic oxygen environment on the radiator working fluid. To address this issue, seven candidate fluids were exposed to an oxygen plasma environment in a laboratory plasma asher. The fluids studied included Dow Corning 705 Diffusion Pump Fluid, polymethylphenylsiloxane and polydimethylsiloxane, both of which are experimental fluids made by Dow Corning, Fomblin Z25, made by Montedison, and three fluids from the Krytox family of fluids, Krytox 143AB, 1502, and 16256, which are made by DuPont. The fluids were characterized by noting changes in visual appearance, physical state, mass, and infrared spectra. Of the fluids tested, the Fomblin and the three Krytoxes were the least affected by the oxygen plasma. The only effect noted was a change in mass, which was most likely due to an oxygen-catalyzed depolymerization of the fluid molecule.

Gulino, Daniel A.↗
NASA NTRS2022

Low Frequency ULF Waves in the Earth’s Inner Magnetosphere: Power Spectra During High Speed Streams and Quiet Solar Wind and Seeding of EMIC Waves

Here we extend the scope of the Gamayunov and Engebretson (2021, hereinafter Paper 1) work by analyzing the low frequency ultra-low-frequency (ULF) wave power spectra in the Earth’s inner magnetosphere during high speed stream (HSS) and quiet solar wind (QSW) driving conditions in the upstream solar wind (SW) and comparing our results to the results of Paper 1, where the statistics of ULF wave power spectra during coronal mass ejections (CMEs) are presented. The most important results of our statistical and comparative analyses are as follows. (a) During CMEs, HSSs, and QSW, the magnetic field power spectra of the transverse and compressional fluctuations are well approximated by power-laws in the ∼ mHz - Hz frequency range, where on average the parameters of power-law fits during CMEs and HSSs are close, and those during QSW differ considerably from the respective parameters during CMEs and HSSs. (b) The dominance of the average compressional power over the average transverse power for the low frequency ULF waves during the 0 < SYM/H . 25 nT geomagnetic conditions may serve as a proxy of HSSs in the upstream SW, whereas the opposite relation between the average powers is an indication of CMEs. (c) Independently of the SW driving conditions, a turbulent energy cascade from low frequencies in the ULF wave frequency range into the higher frequency range exists in the Earth’s inner magnetosphere, supplying the nonthermal electromagnetic seed fluctuations needed for the growth of electromagnetic ion cyclotron (EMIC) waves (∼ Hz) due to relaxation of unstable distributions of energetic magnetospheric ions.

Konstantin V. Gamayunov↗