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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Large-scale atomistic model construction of subbituminous and bituminous coals for solvent extraction simulations with reactive molecular dynamics

Large-scale atomistic models for complex polycyclic aromatic hydrocarbon systems help understand the chemical properties and behaviors of complex feedstocks such as coal or petroleum. However, the development and utilization of large-scale models remain limited due to the difficulty in achieving the varied structural characteristics necessary to capture stochastic nature of these feedstocks. Here we demonstrate a systematic workflow to construct stochastic molecular systems from a broad analytical suite: high-resolution transmission electron microscopy (HRTEM), carbon-13 nuclear magnetic resonance spectroscopy ( 13 C NMR), laser desorption ionization mass spectroscopy (LDI-MS), and elemental analysis. We present a model construction and analysis utility of a new Python-based module. We selected one subbituminous and three high-volatile bituminous coals to construct large-scale models (~40,000 atoms). The constructed models were utilized to examine the affinity for solvent extraction (naphthalene or tetralin) and the effect of structural properties (e.g., aromatic cluster size, functional groups, and cross-linking) in reactive molecular dynamics simulations. Complex chemical reactions were monitored with bond order transitions, intermediates formation, and mass distributions. Reactive molecular dynamics simulations suggest a plausible chemical extraction process and products for the complex fossil feedstocks. The results indicated that radical formations with bond breaking of bridging oxygens and carbons were required at high temperatures to facilitate hydrogeneration and extraction of gas molecules from radical-free molecules. We observed that aliphatic chains of tetralin were easily decomposed and combined with radicals to form small size of molecules with aryl bonding, mainly increasing molecules in the 500–1000 Da, while naphthalene had little impact on chemical extraction process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Large Individual Ion FTICR Measurements from the Mid-1990s Using Reactions for Charge Determination Mass Spectrometry

This article discusses from a personal and present-day perspective the first studies of large highly charged individual molecular ions that were conducted using electrospray ionization (ESI) with Fourier transform ion cyclotron resonance (FTICR) MS in the mid-1990s. These studies are distinguished from current Charge Detection Mass Spectrometry (CDMS) research primarily by their use of individual ion charge state changes due to reactions. Here this work describes the key differences in technologies and methods with present CDMS, and the likely implications of these differences. I also comment on surprising individual ion behavior observed in some measurements involving increases in charge state, as well as their possible basis, and also briefly discuss the potential utility of the reaction-based mass measurement approach used in the context of what might more globally be referred to as ‘Charge Determination Mass Spectrometry’.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

A Hubble Space Telescope study of the underlying white dwarf in the dwarf nova VW Hydri during quiescence

We have analyzed a far-ultraviolet spectrum of the dwarf nova VW Hyi obtained during quiescence with the Hubble Space Telescope Faint Object Spectrograph (HST FOS). The observation occurred 10 days after the return to optical quiescence from a superoutburst of VW Hyi. The spectrum reveals a very strong Stark-broadened Ly-alpha absorption with narrow geocoronal emission, and a very rich metallic absorption-line spectrum dominated by strong resonance absorption features of singly and doubly ionized silicon and carbon, the first solid identification of metallic absorption features arising in the accreted atmosphere of the white dwarf. We confirm the reported low-resolution IUE detection of the underlying white dwarf photosphere by Mateo & Szkody. A synthetic spectral analysis with hot, high-gravity LTE model atmospheres yields a best-fit model with the following parameters: T(sub eff) = 22,000 +/- 1000 K, log g = 8.0 +/- 0.3, with chemical abundances for oxygen of 0.3 times solar, for nitrogen of 5 times solar, and for all other heavy elements of 0.15 times solar. Based upon our absorption-line measurements of the observations at different orbital phases, we find no conclusive evidence of equivalent width variations with orbital phase. In the absence of any significant reduction of the white dwarf's core mass by past nova explosions, its lower limit cooling age is approximately 50 million years.

Sion, Edward M.↗
NASA NTRS2012

High-Resolution X-Ray Spectroscopy of the Galactic Supernova Remnant Puppis A with the XMM-Newton RGS

We present high-resolution X-ray spectra of cloud-shock interaction regions in the eastern and northern rims of the Galactic supernova remnant Puppis A, using the Reflection Grating Spectrometer onboard the XMM-Newton satellite. A number of emission lines including K(alpha) triplets of He-like N, O , and Ne are clearly resolved for the first time. Intensity ratios of forbidden to resonance lines in the triplets are found to be higher than predictions by thermal emission models having plausible plasma parameters. The anomalous line ratios cannot be reproduced by effects of resonance scattering, recombination, or inner-shell ionization processes, but could be explained by charge-exchange emission that should arise at interfaces between the cold/warm clouds and the hot plasma. Our observations thus provide observational support for charge-exchange X-ray emission in supernova remnants.

Katsuda, Satoru↗
DOE OSTI2025

Delving into the depths of NGC 3783 with XRISM

We present our study of the X-Ray Imaging and Spectroscopy Mission (XRISM) observation of the Seyfert-1 galaxy NGC 3783. XRISM’s Resolve microcalorimeter has enabled, for the first time, a detailed characterization of the highly ionized outflows in this active galactic nucleus. Our analysis constrains their outflow and turbulent velocities, along with their ionization parameter (ξ) and column density (N H ). The high-resolution Resolve spectrum reveals a distinct series of Fe absorption lines between 6.4 and 7.8 keV, ranging from Fe XVIII to Fe XXVI. At lower energies (1.8−3.3 keV), absorption features from Si, S, and Ar are also detected. Our spectroscopy and photoionization modeling of the time-averaged Resolve spectrum uncovers six outflow components, five of which exhibit relatively narrow absorption lines with outflow velocities ranging from 560 to 1170 km s −1 . In addition, a broad absorption feature is detected, which is consistent with Fe XXVI outflowing at 14 300 km s −1 (0.05 c). The kinetic luminosity of this component is 0.8−3% of the bolometric luminosity. Our analysis of the Resolve spectrum shows that more highly ionized absorption lines are intrinsically broader than those of lower-ionization species, indicating that the turbulent velocity of the six outflow components (ranging from 0 to 3500 km s −1 ) increases with ξ. Furthermore, we find that the column density (N H ) of the outflows generally declines with the ionization parameter up to log ξ = 3.2 but rises beyond this point, suggesting a complex ionization structure. The absorption profile of the Fe XXV resonance line is intriguingly similar to UV absorption lines (Lyα and C IV) observed by the Hubble Space Telescope, from which we infer that the outflows are clumpy in nature. Our XRISM/Resolve results from lower- and higher-ionization regimes support a “hybrid wind” scenario in which the observed outflows have multiple origins and driving mechanisms. We explore various interpretations of our findings within active galactic nucleus wind models.

X-rays: galaxies↗
NASA NTRS1997

High redshift quasars and high metallicities

A large-scale code called Cloudy was designed to simulate non-equilibrium plasmas and predict their spectra. The goal was to apply it to studies of galactic and extragalactic emission line objects in order to reliably deduce abundances and luminosities. Quasars are of particular interest because they are the most luminous objects in the universe and the highest redshift objects that can be observed spectroscopically, and their emission lines can reveal the composition of the interstellar medium (ISM) of the universe when it was well under a billion years old. The lines are produced by warm (approximately 10(sup 4)K) gas with moderate to low density (n less than or equal to 10(sup 12) cm(sup -3)). Cloudy has been extended to include approximately 10(sup 4) resonance lines from the 495 possible stages of ionization of the lightest 30 elements, an extension that required several steps. The charge transfer database was expanded to complete the needed reactions between hydrogen and the first four ions and fit all reactions with a common approximation. Radiative recombination rate coefficients were derived for recombination from all closed shells, where this process should dominate. Analytical fits to Opacity Project (OP) and other recent photoionization cross sections were produced. Finally, rescaled OP oscillator strengths were used to compile a complete set of data for 5971 resonance lines. The major discovery has been that high redshift quasars have very high metallicities and there is strong evidence that the quasar phenomenon is associated with the birth of massive elliptical galaxies.

Ferland, Gary J.↗
DOE OSTI2025

Polarization-separated double-imaging spectroscopy for weakly-ionized plasma diagnostics

Laser Thomson scattering, which provides thermal properties of electrons, has been extensively utilized in plasma diagnostics. However, being a non-resonant linear light scattering technique, it often encounters several challenges in weakly-ionized plasma diagnostics due to spectral overlap with different scatterings induced from other existing species, including Mie, Rayleigh, and rotational Raman scatterings. To address this challenge, we propose an imaging spectroscopy technique, polarization-separated double-imaging spectroscopy (PoDIS), which selectively separates specific scatterings based on their polarization characteristics. Using an atmospheric plasma jet as a plasma source for demonstration, we show that PoDIS can effectively separate rotational Raman and Thomson scatterings from a superimposed spectrum without prior knowledge or assumptions about the thermal properties of neutrals or electrons. This separation enables independent fitting of the rotational Raman and Thomson scattering spectra, allowing for precise determination of the thermal properties of neutral particles and electrons separately.

Bak, Junhwi [Texas A&M University, College Station↗
DOE OSTI2026

Probing Excited-State Dynamics of Transmon Ionization

The fidelity and quantum nondemolition character of the dispersive readout in circuit QED are limited by unwanted transitions to highly excited states at specific photon numbers in the readout resonator. This observation can be explained by multiphoton resonances between computational states and highly excited states in strongly driven nonlinear systems, analogous to multiphoton ionization in atoms and molecules. In this work, we utilize the multilevel nature of high-𝐸 𝐽 /𝐸 𝐶 transmons to probe the excited-state dynamics induced by strong drives during readout. With up to ten resolvable states, we quantify the critical photon number of ionization, the resulting state after ionization, and the fraction of the population transferred to highly excited states. Moreover, using pulse shaping to control the photon number in the readout resonator in the high-power regime, we tune the adiabaticity of the transition and verify that transmon ionization is a Landau-Zener-type transition. We further extend these methods to a typical transmon with 𝐸 𝐽 /𝐸 𝐶 ≈ 55 and probe the offset-charge dependence of ionization dynamics in a timed-resolved manner. Our experimental results agree well with the theoretical prediction from a semiclassical driven transmon model and may guide future exploration of strongly driven nonlinear oscillators.

cavity quantum electrodynamics↗
DOE OSTI2022

Development and Operation of PIP-II Injector Test, SSR1 Cryomodule, 325 MHz Amplifiers

The PIP-II Injector Test (PIP2IT) has successfully accelerated ionized hydrogen up to 17MeV through a superconducting, single spoke resonator (SSR1) cryomodule at Fermi National Accelerator Laboratory (FNAL). Each of the SSR1 cavities is tuned to 325MHz and requires up to 6 kW of RF power to accelerate 2mA of ionized hydrogen at the design gradients. RF power amplifiers, specialized for SRF cavity beam operations, were designed by Bhabha Atomic Research Center (BARC) and constructed in a collaboration between the BARC in Mumbai, India and the Electronics Corporation of India Limited (ECIL) in Hyderabad, India. The RF amplifiers meet the specifications and requirements mutually approved between BARC and FNAL. They operate at 325 MHz with a linear power output of 7 kW in both CW and pulse mode. The amplifiers are compatible with the FNAL accelerator personnel safety system and the cavity protection interlocks. Access to controls and internal diagnostic instrumentation are compatible with EPICS control standards. This paper gives details about RF power amplifier development within the Department of Atomic Energy (DAE), India and the operational details with PIP2IT at FNAL.

43 PARTICLE ACCELERATORS↗
NASA NTRS1992

Imaging of the hip joint. Computed tomography versus magnetic resonance imaging

The authors reviewed the applications and limitations of computed tomography (CT) and magnetic resonance (MR) imaging in the assessment of the most common hip disorders. Magnetic resonance imaging is the most sensitive technique in detecting osteonecrosis of the femoral head. Magnetic resonance reflects the histologic changes associated with osteonecrosis very well, which may ultimately help to improve staging. Computed tomography can more accurately identify subchondral fractures than MR imaging and thus remains important for staging. In congenital dysplasia of the hip, the position of the nonossified femoral head in children less than six months of age can only be inferred by indirect signs on CT. Magnetic resonance imaging demonstrates the cartilaginous femoral head directly without ionizing radiation. Computed tomography remains the imaging modality of choice for evaluating fractures of the hip joint. In some patients, MR imaging demonstrates the fracture even when it is not apparent on radiography. In neoplasm, CT provides better assessment of calcification, ossification, and periosteal reaction than MR imaging. Magnetic resonance imaging, however, represents the most accurate imaging modality for evaluating intramedullary and soft-tissue extent of the tumor and identifying involvement of neurovascular bundles. Magnetic resonance imaging can also be used to monitor response to chemotherapy. In osteoarthrosis and rheumatoid arthritis of the hip, both CT and MR provide more detailed assessment of the severity of disease than conventional radiography because of their tomographic nature. Magnetic resonance imaging is unique in evaluating cartilage degeneration and loss, and in demonstrating soft-tissue alterations such as inflammatory synovial proliferation.

Review↗
DOE OSTI2024

Reaction Discovery Using Spectroscopic Insights from an Enzymatic C–H Amination Intermediate

Engineered hemoproteins can selectively incorporate nitrogen from nitrene precursors like hydroxylamine, O-substituted hydroxylamines, and organic azides into organic molecules. Although iron-nitrenoids are often invoked as the reactive intermediates in these reactions, their innate reactivity and transient nature have made their characterization challenging. Here we characterize an iron-nitrosyl intermediate generated from NH 2 OH within a protoglobin active site that can undergo nitrogen-group transfer catalysis, using UV–vis, electron paramagnetic resonance (EPR) spectroscopy, and high-resolution electrospray ionization mass spectrometry (HR-ESI-MS) techniques. The mechanistic insights gained led to the discovery of aminating reagents—nitrite (NO 2 – ), nitric oxide (NO), and nitroxyl (HNO)—that are new to both nature and synthetic chemistry. Based on the findings, we propose a catalytic cycle for C–H amination inspired by the nitrite reductase pathway. Furthermore, this study highlights the potential of engineered hemoproteins to access natural nitrogen sources for sustainable chemical synthesis and offers a new perspective on the use of biological nitrogen cycle intermediates in biocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

Temperature and ionization balance dependence of O VII line ratios

The forbidden-plus-intersystem to resonance line ratio (G) for the heliumlike ion O VII is calculated, taking into account cascades, blended satellite lines, and radiative plus dielectric recombination. It is noted that G is of particular use for investigating radiative-transfer effects and nonequilibrium ionization in the solar corona and that the calculations are applicable to a low-density optically thin Maxwellian plasma. The temperature dependence of G is considered for the case of a steady-state equilibrium plasma, and the effect of departures from ionization equilibrium on G is examined. It is found that G is quite insensitive to temperature over the range from 600,000 to 6 million K for a steady-state plasma, but that recombinations may be suppressed or dominant, depending on the relative abundance of O VIII, for a plasma in which the state of ionization is not in equilibrium with the electron temperature. This latter effect is shown to be capable of causing large variations in G that are dependent on electron temperature.

Acton, L. W.↗
DOE OSTI2021

Using MALDI-FTICR-MS Imaging to Track Low-Molecular-Weight Aromatic Derivatives of Fungal Decayed Wood

Low-molecular-weight (LMW) aromatics are crucial in meditating fungal processes for plant biomass decomposition. Some LMW compounds are employed as electron donors for oxidative degradation in brown rot (BR), an efficient wood-degrading strategy in fungi that selectively degrades carbohydrates but leaves modified lignins. Previous understandings of LMW aromatics were primarily based on “bulk extraction”, an approach that cannot fully reflect their real-time functions during BR. Here, we applied an optimized molecular imaging method that combines matrix-assisted laser desorption ionization (MALDI) with Fourier-transform ion cyclotron resonance mass spectrometry (FTICR-MS) to directly measure the temporal profiles of BR aromatics as Rhodonia placenta decayed a wood wafer. We found that some phenolics were pre-existing in wood, while some (e.g., catechin-methyl ether and dihydroxy-dimethoxyflavan) were generated immediately after fungal activity. These pinpointed aromatics might be recruited to drive early BR oxidative mechanisms by generating Fenton reagents, Fe2+ and H2O2. As BR progressed, ligninolytic products were accumulated and then modified into various aromatic derivatives, confirming that R. placenta depolymerizes lignin. Together, this work confirms aromatic patterns that have been implicated in BR fungi, and it demonstrates the use of MALDI-FTICR-MS imaging as a new approach to monitor the temporal changes of LMW aromatics during wood degradation.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1975

Observation of subordinate 2p/5/4d-2p/5/3p transitions in neon-like ions from Ca XI to Ni XIX

Subordinate 2p(5)4d-2p(5)3p transitions in the neon-like ions from Ca XI through Ni XIX are identified. Such transitions between excited levels have not previously been reported for ionization stages higher than Al IV, although the resonance lines are known through Zn XXI in the neon isoelectronic sequence. Measurement of the solar flux in such transitions may aid in establishing the relative importance of the several cascade processes giving rise to the observed Fe XVII resonance lines.

Kastner, S. O.↗
NASA NTRS1986

Time-resolved measurements of nonthermal X-ray emission of Ti XXI lines in electron-cyclotron-heated tokamak plasmas

The observation of heliumlike titanium spectra with 20 ms temporal resolution during high-power injection of electron cyclotron heating (ECH) of up to 250 ms pulse length into the Doublet III tokamak is reported. The prominent lines in the spectra and the observed dielectronic satellite lines from the autoionizing lithiumlike ionization states are given. The intensity of the resonance line 1s2 1S0 - 1s 2p 1P1 is found to be extremely sensitive to the ECH power. Time-resolved line ratios are also presented. It is concluded that a significant departure from a Maxwellian distribution of electrons exists in the present ECH plasmas.

Lee, P.↗
NASA NTRS2017

Multi-Wavelength Laser Transmitter for the Two-Step Laser Time-of-Flight Mass Spectrometer

Missions to diverse Outer Solar System bodies will require investigations that can detect a wide range of organics in complex mixtures, determine the structure of selected molecules, and provide powerful insights into their origin and evolution. Previous studies from remote spectroscopy of the Outer Solar System showed a diverse population of macromolecular species that are likely to include aromatic and conjugated hydrocarbons with varying degrees of methylation and nitrile incorporation. In situ exploration of Titan's upper atmosphere via mass and plasma spectrometry has revealed a complex mixture of organics. Similar material is expected on the Ice Giants, their moons, and other Outer Solar System bodies, where it may subsequently be deposited onto surface ices. It is evident that the detection of organics on other planetary surfaces provides insight into the chemical and geological evolution of a Solar System body of interest and can inform our understanding of its potential habitability. We have developed a prototype two-step laser desorption/ionization time-of-flight mass spectrometer (L2MS) instrument by exploiting the resonance-enhanced desorption of analyte. We have successfully demonstrated the ability of the L2MS to detect hydrocarbons in organically-doped analog minerals, including cryogenic Ocean World-relevant ices and mixtures. The L2MS instrument operates by generating a neutral plume of desorbed analyte with an IR desorption laser pulse, followed at a delay by a ultraviolet (UV) laser pulse, ionizing the plume. Desorption of the analyte, including trace organic species, may be enhanced by selecting the wavelength of the IR desorption laser to coincide with IR absorption features associated with vibration transitions of minerals or organic functional groups. In this effort, a preliminary laser developed for the instrument uses a breadboard mid-infrared (MIR) desorption laser operating at a discrete 3.475 μm wavelength, and a breadboard UV ionization laser operating at a wavelength of 266 nm. The MIR wavelength was selected to overlap the C-H stretch vibrational transition of certain aromatic hydrocarbons, and the UV wavelength provides additional selectivity to aromatic species via UV resonance-enhanced multiphoton ionization effects. The use of distinct laser wavelengths allows efficient coupling to the vibrational and electronic spectra of the analyte in independent desorption and ionization steps, mitigating excess energy that can lead to fragmentation during the ionization process and leading to selectivity that can aid in data interpretation.

Yu, Anthony W.↗