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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Exploring a New Regime of Molecular Orbital Physics in 4⁢d Cluster Magnets with Resonant Inelastic X-Ray Scattering

Molecular orbital systems with clusters of heavy transition metal (TM) ions are one of the most important classes of model materials for studying the interplay between local physics and effects of itinerancy. Despite a large number of candidates identified in the family of 4⁢d TM materials, an understanding of their physics from competing microscopic energy scales is still missing. Here, we bridge this gap by reporting the first resonant inelastic x-ray scattering (RIXS) measurement on a well-known series of Ru cluster magnets with a 6⁢H-perovskite structure Ba 3 ⁢M⁢Ru 2 ⁢O 9 (M 3+ = In 3+ , Y 3+ , La 3+ ) comprised of Ru dimers. In addition to providing a microscopic explanation for their anomalous magnetic properties, our RIXS measurements combined with theoretical modeling uncover a new regime of molecular orbital physics where the combined effect of large hopping and small spin-orbit coupling results in highly fragile electronic states in the Ru-dimer compounds directly manifested as an abrupt change in the RIXS spectrum accompanying a tiny change in the local structure tuned by the M-site ion. This unique combination of energy scales found only in the 4⁢d but not the 5⁢d cluster magnets highlights the value of these materials as a new platform for studying quantum phase transition involving molecular orbitals.

36 MATERIALS SCIENCE↗
NASA NTRS1994

The near-infrared structure and spectra of the bipolar nebulae M2-9 and AFGL 2688: The role of ultraviolet pumping and shocks in molecular hydrogen excitation

High-resolution near-infrared images and moderate resolution spectra were obtained of the bipolar nebulae M2-9 and AFGL 2688. The ability to spatially and spectrally resolve the various components of the nebulae has proved to be important in determining their physical structure and characteristics. In M2-9, the lobes are found to have a double-shell structure. The inner shell is dominated by emission from hydrogen recombination lines, and the outer shell is primarily emission from H2 lines in teh 2-2.5 micron region. Analysis of H2 line ratios indicates that the H2 emission is radiatively excited. A well-resolved photodissociation region is observed in the lobes. The spectrum of the central source is dominated by H recombination lines and a strong continuum rising toward longer wavelengths consistent with a T = 795 K blackbody. Also present are lines of He I and Fe II. In contrast, the N knot and E lobe of M2-9 show little continuum emission. The N knot spectrum consists of lines of (Fe II) and hydrogen recombination lines. In AGFL 2688, the emission from the bright lobes is mainly continuum reflected from the central star. Several molecular features from C2 and CN are present. In the extreme end of the N lobe and in the E equatorial region, the emission is dominated by lines of H2 in the 2-2.5 region. The observed H2 line ratios indicate that the emission is collisionally excited, with an excitation temperature T(sub ex) approixmately = 1600 +/- 100 K.

Hora, Joseph L.↗
NASA NTRS1981

Far-infrared and submillimeter observations of Barnard 35 - Heat sources for bright-rimmed molecular clouds

Far-infrared and submillimeter continuum observations of a region of enhanced gas temperature in Barnard 35 are presented which were obtained in a study of dust and gas energetics in the bright-rimmed molecular cloud. Observations were obtained with the 90-cm telescope on board the NASA Kuiper Airborne Observatory, together with ground-based observations of the CO lines. The spectrum is found to correspond to a dust temperature of 10 + or - 5 K. A total dust luminosity of about 69 solar luminosities is estimated for the cloud, which may easily be supplied by stellar radiation from the background field or the Lambda Ori cluster. Observations of CO emission at 2.7 mm indicate a gas temperature of 23.4 + or - 3.5 K. The difference between the gas and dust temperatures confirms earlier suggestions that the gas and dust are not in thermal equilibrium and that gas-dust collisions are not the heat source for the molecular gas, however the actual source of the molecular gas heating remains uncertain.

Lada, C. J.↗
NASA NTRS1975

Jupiter - Its infrared spectrum from 16 to 40 micrometers

Spectral measurements of the thermal radiation from Jupiter in the band from 16 to 40 micrometers are analyzed under the assumption that pressure-broadened molecular hydrogen transitions are responsible for the bulk of the infrared opacity over most of this spectral interval. Both the vertical pressure-temperature profile and the molecular hydrogen mixing ratio are determined. The derived value of the molecular hydrogen mixing ratio, 0.89 plus or minus 0.11, is consistent with the solar value of 0.86.

Houck, J. R.↗
DOE OSTI2022

On the mechanisms of ion adsorption to aqueous interfaces: air-water vs. oil-water

The adsorption of ions to water-hydrophobe interfaces influences a wide range of phenomena, including chemical reaction rates, ion transport across biological membranes, and electrochemical and many catalytic processes; hence, developing a detailed understanding of the behavior of ions at water-hydrophobe interfaces is of central interest. Here, we characterize the adsorption of the chaotropic thiocyanate anion (SCN − ) to two prototypical liquid hydrophobic surfaces, water-toluene and water-decane, by surface-sensitive nonlinear spectroscopy and compare the results against our previous studies of SCN − adsorption to the air-water interface. For these systems, we observe no spectral shift in the charge transfer to solvent spectrum of SCN − , and the Gibb’s free energies of adsorption for these three different interfaces all agree within error. We employed molecular dynamics simulations to develop a molecular-level understanding of the adsorption mechanism and found that the adsorption for SCN − to both water-toluene and water-decane interfaces is driven by an increase in entropy, with very little enthalpic contribution. This is a qualitatively different mechanism than reported for SCN − adsorption to the air-water and graphene-water interfaces, wherein a favorable enthalpy change was the main driving force, against an unfavorable entropy change.

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

Development of Masitinib Derivatives with Enhanced Mpro Ligand Efficiency and Reduced Cytotoxicity

Recently, a high-throughput screen of 1900 clinically used drugs identified masitinib, an orally bioavailable tyrosine kinase inhibitor, as a potential treatment for COVID-19. Masitinib acts as a broad-spectrum inhibitor for human coronaviruses, including SARS-CoV-2 and several of its variants. In this work, we rely on atomistic molecular dynamics simulations with advanced sampling methods to develop a deeper understanding of masitinib’s mechanism of M pro inhibition. To improve the inhibitory efficiency and to increase the ligand selectivity for the viral target, we determined the minimal portion of the molecule (fragment) that is responsible for most of the interactions that arise within the masitinib-Mpro complex. We found that masitinib forms highly stable and specific H-bond interactions with Mpro through its pyridine and aminothiazole rings. Importantly, the interaction with His 163 is a key anchoring point of the inhibitor, and its perturbation leads to ligand unbinding within nanoseconds. Based on these observations, a small library of rationally designed masitinib derivatives (M1–M5) was proposed. Our results show increased inhibitory efficiency and highly reduced cytotoxicity for the M3 and M4 derivatives compared to masitinib.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1976

16-25 micron spectroscopy of the Trapezium and BN-KL source in Orion

Spectrophotometric observations from 16 to 25 microns of the Trapezium and the Becklin-Neugebauer-Kleinmann-Low (BN-KL) object in Orion are reported. These observations were obtained with a liquid-helium-cooled grating spectrometer. The observations of the Trapezium show a relatively flat spectrum between 16 and 25 microns, which is consistent with a 20-micron emission peak similar to that previously found at 10 microns. The BN-KL source has a smooth spectrum over the same range, showing little absorption such as characterizes the 10-micron spectrum of this source. This lack of a deep 20-micron absorption is attributed to complex radiative-transfer processes within the molecular cloud.

Forrest, W. J.↗
NASA NTRS1984

Optical coatings formulations containing tetrafluoroethylene

Two optical reference coatings containing tetrafluorethylene have been formulated using silicone binders. One of the silicones used is an oligomer of methyl silanol supplied at 48 percent solids in a mixture of butanol and ethanol. The other silicone is a proprietory silicone tethered ethyl silicate based colloidal silica binder supplied at 22 and 36 percent solids in a mixture of low molecular weight aliphatic alcohols. The coatins are characterized by high durability and have an overall reflectance in the visible part of the spectrum of about 90 percent. The substrate preparation and application procedures are described.

Schutt, J. B.↗
NASA NTRS1986

Are aromatic hydrocarbons the carriers of the diffuse interstellar bands in the visible?

Large Polycyclic Aromatic Hydrocarbons (PAH) are the likely origin of the Unidentified Infrared Emission Feature. The molecules or their ions are also attractive candidates for the carriers of the Diffuse Interstellar Bands (DIBs) in the visible range. The PAHs have optically active transitions in the visible spectrum; have the ability to survive the ultraviolet photons in the Diffuse Interstellar Medium; and are the most abundant among the detected molecular species after H2 and CO. In particular, PAHs are better candidates than the long carbon chains that were proposed previously.

Leger, A.↗
NASA NTRS1986

Dipole moments and transition probabilities of the a 3Sigma(+)g - b 3Sigma(+)u system of molecular hydrogen

Multiconfiguration variational calculations of the electronic wave functions of the a 3Sigma(+)g and b 3Sigma(+)u states of molecular hydrogen are presented, and the electric dipole transition moment between them (of interest in connection with stellar atmospheres and the UV spectrum of the Jovian planets) is obtained. The dipole moment is used to calculate the probabilities of radiative transitions from the discrete vibrational levels of the a 3Sigma(+)g state to the vibrational continuum of the repulsive b 3Sigma(+)u state as functions of the wavelength of the emitted photons. The total transition probabilities and radiative lifetimes of the levels v prime = 0-20 are presented.

Guberman, S.↗
NASA NTRS1987

Fourier transform spectrum of nu-5 and nu-8 bands of propyne

The nu-5 and nu-8 bands of propyne have been reinvestigated using a FTS spectrum between 900 and 1000/cm with a resolution of 0.005/cm. About 1500 lines have been assigned. Some perturbations are clearly evident. Molecular parameters of nu-5 = 1 and nu-8 = 1 levels were determined.

Al Adlouni, T.↗
NASA NTRS1992

Gas temperature and density measurements based on spectrally resolved Rayleigh-Brillouin scattering

The use of molecular Rayleigh scattering for measurements of gas density and temperature is evaluated. The technique used is based on the measurement of the spectrum of the scattered light, where both temperature and density are determined from the spectral shape. Planar imaging of Rayleigh scattering from air using a laser light sheet is evaluated for ambient conditions. The Cramer-Rao lower bounds for the shot-noise limited density and temperature measurement uncertainties are calculated for an ideal optical spectrum analyzer and for a planar mirror Fabry-Perot interferometer used in a static, imaging mode. With this technique, a single image of the Rayleigh scattered light can be analyzed to obtain density (or pressure) and temperature. Experimental results are presented for planar measurements taken in a heated air stream.

Seasholtz, Richard G.↗
NASA NTRS1992

The infrared counterpart of the eclipsing X-ray binary HO253 + 193

We report the identification of the infrared counterpart of the pulsating X-ray source HO253 + 193. It is a highly reddened star varying in K light with a period near 3 hr, but an apparent even-odd effect in the light curve implies that the true period is 6.06 hr. Together with the recent report of X-ray eclipses at the latter period, this establishes the close binary nature of the source. Infrared minimum occurs at X-ray minimum, certifying that the infrared variability arises from the tidal distortion of the lobe-filling secondary. The absence of a point source at radio wavelengths, plus the distance derived from the infrared data, suggests that the binary system is accidentally located behind the dense core of the molecular cloud Lynds 1457. The eclipses and pulsations in the X-ray light curve, coupled with the hard X-ray spectrum and low luminosity, demonstrate that HO253 + 193 contains an accreting magnetic white dwarf, and hence belongs to the 'DQ Herculis' class of cataclysmic variables.

Zuckerman, B.↗
NASA NTRS1993

A search for C60 in carbonaceous chondrites

Analysis of interior samples of the Murchison meteorite by two routes yielded an upper limit of 2 ppb for its C60 content, as compared to parts per million levels for individual polycyclic aromatic hydrocarbons (PAHs ). Provided the samples contain an interstellar component, which is probable since Murchison hydrocarbons contain excess deuterium, this result argues against the ubiquitous presence of C60 in the interstellar medium. A possible explanation for the absence of C60 was found in experiments showing how PAHs replace fullerenes as stable end products when hydrogen is present during carbon condensation. As a secondary result we found high molecular weight PAHs in the Murchison and Allende meteorites. Coronene and its methyl derivatives are especially interesting since features in the coronene spectrum have been shown to match some of the unidentified interstellar infrared emission bands.

De Vries, M. S.↗
NASA NTRS2005

Time-Averaged Velocity, Temperature and Density Surveys of Supersonic Free Jets

A spectrally resolved molecular Rayleigh scattering technique was used to simultaneously measure axial component of velocity U, static temperature T, and density p in unheated free jets at Mach numbers M = 0.6,0.95, 1.4 and 1.8. The latter two conditions were achieved using contoured convergent-divergent nozzles. A narrow line-width continuous wave laser was passed through the jet plumes and molecular scattered light from a small region on the beam was collected and analyzed using a Fabry-Perot interferometer. The optical spectrum analysis air density at the probe volume was determined by monitoring the intensity variation of the scattered light using photo-multiplier tubes. The Fabry-Perot interferometer was operated in the imaging mode, whereby the fringe formed at the image plane was captured by a cooled CCD camera. Special attention was given to remove dust particles from the plume and to provide adequate vibration isolation to the optical components. The velocity profiles from various operating conditions were compared with that measured by a Pitot tube. An excellent comparison within 5m's demonstrated the maturity of the technique. Temperature was measured least accurately, within 10K, while density was measured within 1% uncertainty. The survey data consisted of centerline variations and radial profiles of time-averaged U, T and p. The static temperature and density values were used to determine static pressure variations inside the jet. The data provided a comparative study of jet growth rates with increasing Mach number. The current work is part of a data-base development project for Computational Fluid Dynamics and Aeroacoustics codes that endeavor to predict noise characteristics of high speed jets. A limited amount of far field noise spectra from the same jets are also presented. Finally, a direct experimental validation was obtained for the Crocco-Busemann equation which is commonly used to predict temperature and density profiles from known velocity profiles. Data presented in this paper are available in ASCII format upon request.

Panda, Jayanta↗
DOE OSTI2020

Beta Decay of Molecular Tritium

The beta decay of tritium in the form of molecular T 2 is the basis of sensitive experiments to measure neutrino mass. The final-state electronic, vibrational, and rotational excitations modify the beta spectrum significantly and are obtained from theory. We further determine measurements of the branching ratios to specific ionization states for the isotopolog HT. Two earlier, concordant measurements gave branching ratios of HT to the bound HHe + ion of 89.5% and 93.2%, in sharp disagreement with the theoretical prediction of 55%–57%, raising concerns about the theory’s reliability in neutrino mass experiments. Our finding, 56.5(6)%, is compatible with the theoretical expectation and disagrees strongly with the previous measurements.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Impact of penetrating collisions of plasma ions on spectral line shapes

Spectral-line-broadening models have been moving towards including full Coulomb interactions between the atom and plasma, replacing the commonly used dipole approximation. The effects of the full Coulomb interaction have been thoroughly explored for plasma electrons, resulting in redshifts of spectral lines in high-energy-density plasmas. We explore the impact of a full Coulomb treatment on ion broadening. Penetrating collisions due to ions do not significantly impact the linewidths. The most significant aspect is the appearance of quasimolecular resonances in the far line wings, such as those previously observed in white-dwarf spectra. We identify several problems with the existing models. The most direct implementation causes the quasimolecular features to appear at the wrong photon energies. It is possible to include the detailed molecular structure, but this currently requires the Anderson-Talman approximation, which ignores the N-body properties of the plasma. We find that N-body effects can substantially broaden these quasimolecular features and even shift them, depending on the plasma conditions. We conclude that penetration of ions into the spatial extent of the radiator wave function does not strongly affect the usual diagnostics and may have a moderate to weak effect on opacity. Furthermore, the Rosseland mean opacity is weighted towards low-opacity regions of a spectrum, where these quasimolecular features are found.

79 ASTRONOMY AND ASTROPHYSICS↗