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Results for “rotational spectroscopy”

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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS1985

Direct measurement of the fundamental rotational transitions of the OH radical by laser sideband spectroscopy

The direct (zero-field) spectra of the fundamental rotational transitions of the OH radical in its Omega = 3/2 and 1/2 states at 2509.9 and 1834.7 GHz are obtained using a recently developed far-infrared laser sideband spectrometer. These measurements have verified and refined the predictions of previous laser magnetic resonance work, thereby confirming the far-infrared detection of interstellar OH. The increased accuracy of these direct measurements will be useful to future astronomical and atmospheric studies of these important transitions.

Farhoomand, J.↗
DOE OSTI2021

Rotational Dynamics of an Amphidynamic Zirconium Metal–Organic Framework Determined by Dielectric Spectroscopy

A zirconium metal–organic framework with a difluorophenylene rotator bearing a permanent electric dipole of ~3.2 D was synthesized, and its rotational motion was analyzed by temperature- and frequency-dependent broadband dielectric spectroscopy. While solid-state NMR confirms fast rotation qualitatively, the dissipation factors measured between 113 and 153 K suggested an activation energy E a = 2.6 kcal/mol, but deviations from a single Debye relaxation suggested a dynamic process that cannot be accounted for by a well-defined potential with a single activation barrier. The dynamic heterogeneity of the dipolar rotor was confirmed by analysis in terms of a Cole–Cole relaxation, which suggested a mean barrier of ~1.9 kcal/mol, with a heterogeneity that decreases as temperature increases. Based on the single-crystal structure, we propose that the kinetic heterogeneity results from a temperature-dependent potential where rotation motion is mediated by the escape of the rotator from an energy well created by a double Ph–H···F–Ph hydrogen bond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2020

Velocity, Temperature and Density Measurements in Supersonic Jets

Prediction of the flow field properties in supersonic jets using computational fluid dynamics (CFD) codes is challenging when there is a significant temperature difference between the jet core and the ambient air and/or compressibility effects are substantial. A benchmark set of flow field property data were obtained to assess current CFD capabilities and develop better modeling approaches for these turbulent flow fields where accurate calculation of turbulent heat flux is important. Three different convergent-divergent nozzles were investigated with exit Mach numbers of: 1.36, 1.63 and 2.0 at their perfectly expanded conditions. The conditions of the jet were set to obtain a temperature difference of zero between the jet core and the ambient air, and then the temperature difference was progressively increased, at the same jet Mach number. Particle Image Velocimetry (PIV), spontaneous rotational Raman scattering spectroscopy (SRS), Background Oriented Schlieren (BOS) and probe-based measurements were used to acquire high quality, spatially-resolved measurements of the mean and root mean square (rms) velocities as well as the mean and rms gas temperatures and densities in both hot and cold supersonic jet flows. The non-intrusive flow measurements are compared both against probe measurements and against standard Reynolds averaged Navier-Stokes (RANS) predictions of the supersonic jet flow properties.

Rotational Raman Spectroscopy↗
NASA NTRS2022

Ultraviolet Spectropolarimetry: on the Origin of Rapidly Rotating B Stars

UV spectroscopy and spectropolarimetry hold the key to understanding certain aspects of massive stars that are largely inaccessible (or exceptionally difficult) with optical or longer wavelength observations. As we demonstrate, this is especially true for the rapidly-rotating Be and Bn stars, owing to their high temperatures, geometric asymmetries, binary properties, evolutionary history, as well as mass ejection and disks (in the case of Be stars). UV spectropolarimetric observations are extremely sensitive to the photospheric consequences of rapid rotation (i.e. oblateness, temperature, and surface gravity gradients), far beyond the reach of optical wavelengths. Our polarized radiative-transfer modelling predicts that with low-resolution UV spectropolarimetry covering 120–300 nm, and with a reasonable SNR, the inclination angle of a rapid rotator can be determined to within 5 degrees, and the rotation rate to within 1%. The origin of rapid rotation in Be/n stars can be explained by either single-star or binary evolution, but their relative importance is largely unknown. Some Be stars have hot sub-luminous (sdO) companions, which at an earlier phase transferred their envelope (and with it mass and angular momentum) to the present-day rapid rotator. Although sdO stars are small and relatively faint, their flux peaks in the UV making this the optimal observational wavelength regime. Through spectral modelling of a wide range of simulated Be/n+sdO configurations, we demonstrate that high-resolution high-signal-to-noise ratio UV spectroscopy can detect an sdO star even when ∼1,000 times fainter in the UV than its Be/n star companion. This degree of sensitivity is needed to more fully explore the parameter space of Be/n+sdO binaries, which so far has been limited to about a dozen systems with relatively luminous sdO stars. We suggest that a UV spectropolarimetric survey of Be/n stars is the next step forward in understanding this population. Such a dataset would, when combined with population synthesis models, allow for the determination of the relative importance of the possible evolutionary pathways traversed by these stars, which is also crucial for understanding their future evolution and fate.

Ultraviolet astronomy↗
DOE OSTI2020

Constraining the oblateness of transiting planets with photometry and spectroscopy

ABSTRACT Rapid planetary rotation can cause the equilibrium shape of a planet to be oblate. While planetary oblateness has mostly been probed by examining the subtle ingress and egress features in photometric transit light curves, we investigate the effect of oblateness on the spectroscopic Rossiter–McLaughlin (RM) signals. We found that a giant planet, with planet-to-star radius ratio of 0.15 and Saturn-like oblateness of 0.098, can cause spectroscopic signatures with amplitudes up to 1.1 m s−1 which is detectable by high-precision spectrographs such as ESPRESSO. We also found that the spectroscopic oblateness signals are particularly amplified for transits across rapidly rotating stars and for planets with spin-orbit misalignment thereby making them more prominent than the photometric signals at some transit orientations. We compared the detectability of oblateness in photometry and spectroscopy and found that photometric light curves are more sensitive to detecting oblateness than the spectroscopic RM signals mostly because they can be sampled with higher cadence to better probe the oblateness ingress and egress anomaly. However, joint analyses of the light curve and RM signal of a transiting planet provides more accurate and precise estimate of the planet’s oblateness. Therefore, ESPRESSO alongside ongoing and upcoming photometric instruments such as TESS, CHEOPS, PLATO, and JWST will be extremely useful in measuring planet oblateness.

Akinsanmi, B.↗
NASA NTRS1992

MR Persei - A new rotating, spotted flare star

Spectroscopy and photometry are used to show that MR Persei, an object originally classified as a dwarf nova, is in fact a flare star. The automated CCD photometry consists of sequences of exposures within a single night as well as long-term photometry over a five-month interval. One sequence shows a 30-min flare, accompanied by post-flare 'dips'. A 0.2 mag variation with a period of about one-half day is also seen in this sequence. The long-term photometry is used to refine the period to 0.45483 d, which we attribute to the rotation of a spotted star. Evidence for membership of MR Per in the young Alpha Per cluster is considered, and found to be inconclusive.

Honeycutt, R. K.↗
NASA NTRS1991

The study of molecular spectroscopy by ab initio methods

This review illustrates the potential of theory for solving spectroscopic problems. The accuracy of approximate techniques for including electron correlation have been calibrated by comparison with full configuration-interaction calculations. Examples of the application of ab initio calculations to vibrational, rotational, and electronic spectroscopy are given. It is shown that the state-averaged, complete active space self-consistent field, multireference configuration-interaction procedure provides a good approach for treating several electronic states accurately in a common molecular orbital basis.

Bauschlicher, Charles W., Jr.↗
DOE OSTI2023

Simultaneous measurements of forward Thomson scattering and rotational Raman scattering in a weakly ionized plasma

This paper demonstrates a simultaneous Thomson scattering and rotational Raman scattering spectroscopy in a weakly ionized plasma in air. Thomson scattering was collected in the forward scattering direction, in order to compress the relative spectra width of Thomson scattering from the plasma. Simultaneous measurements of rotational Raman scattering were obtained in the same direction, which was not affected by the collection angles. The measurements thus yielded electron temperature (T e ) and electron number density (n e ) as well as gas temperature in a weakly ionized atmospheric pressure plasma. The separation of rotational Raman scattering and Thomson scattering occurred when the scattering angle decreased to 20 degrees in the plasma, where the air temperature was found to be 150 ± 25 °C, and electron temperature of the plasma was 0.587 ± 0.087 eV, and electron number density was (1.608 ± 0.416) × 1021 m-3. The technique could be used for various plasma and combustion diagnostics in realistic engineering environments.

He, Zichen (ORCID:0000000183159882)↗
NASA NTRS1978

Infrared vibration-rotation spectra of the ClO radical using tunable diode laser spectroscopy

Tunable diode laser spectroscopy is used to measure the infrared vibration-rotation spectra of the ClO radical. The radical is generated in a flow system where a Cl2-He mixture passes through a microwave discharge to dissociate the Cl2. An O3-O2 mixture from an ozone generator is injected into the system downstream of the microwave discharge where O3 combines with Cl to form ClO. By adjusting the gas flow rates to yield an excess of Cl atoms, all the ozone is combined. ClO concentration is measured with UV absorption at 2577 and 2772 A and a deuterium lamp as a continuous source. Total cell pressure is 5.5 torr. The diode laser spectrometer is calibrated with ammonia lines as a reference where possible. The frequency of vibration-rotation lines is expressed as a function of rotational quantum number, fundamental vibrational frequency, and the rotational constants of the upper and lower vibrational states.

Rogowski, R. S.↗
DOE OSTI2023

MaNGA DynPop – II. Global stellar population, gradients, and star-formation histories from integral-field spectroscopy of 10K galaxies: link with galaxy rotation, shape, and total-density gradients

ABSTRACT This is the second paper of the Mapping Nearby Galaxies at Apache Point Observatory (MaNGA) Dynamics and stellar Population (DynPop) series, which analyses the global stellar population, radial gradients, and non-parametric star-formation history of ∼10K galaxies from the MaNGA Survey final data release 17 and relates them with dynamical properties of galaxies. We confirm the correlation between the stellar population properties and the stellar velocity dispersion σe, but also find that younger galaxies are more metal-poor at fixed σe. Stellar age, metallicity, and mass-to-light ratio (M*/L) all decrease with increasing galaxy rotation, while their radial gradients become more negative (i.e. lower value at the outskirts). The exception is the slow rotators, which also appear to have significantly negative metallicity gradients, confirming the mass–metallicity gradient correlation. Massive disc galaxies in the green valley, on the $(\sigma _{\rm e},\rm age)$ plane, show the most negative age and metallicity gradients, consistent with their old central bulges surrounded by young star-forming discs and metal-poor gas accretion. Galaxies with high σe, steep total mass-density slope, low dark matter fraction, high M*/L, and high metallicity have the highest star-formation rate at earlier times, and are currently quenched. We also discover a population of low-mass star-forming galaxies with low rotation but physically distinct from the massive slow rotators. A catalogue of these stellar population properties is provided publicly.

Astronomy & Astrophysics↗
DOE OSTI2020

In-beam γ-ray and electron spectroscopy of 249,251 Md

The odd-Z 251 Md nucleus was studied using combined γ-ray and conversion-electron in-beam spectroscopy. Besides the previously observed rotational band based on the [521]1/2 - configuration, another rotational structure has been identified using γ-γ coincidences. The use of electron spectroscopy allowed the rotational bands to be observed over a larger rotational frequency range. Using the transition intensities that depend on the gyromagnetic factor, a [514]7/2 - single-particle configuration has been inferred for this band, i.e., the ground-state band. A physical background that dominates the electron spectrum with an intensity of ≃60% was well reproduced by simulating a set of unresolved excited bands. Moreover, a detailed analysis of the intensity profile as a function of the angular momentum provided a method for deriving the orbital gyromagnetic factor, namely g K = $0.69$ $^{+0.19}_{-0.16}$ for the ground-state band. The odd-Z 249 Md was studied using γ-ray in-beam spectroscopy. Evidence for octupole correlations resulting from the mixing of the Δl = Δ j = 3 [521]3/2 - and [633]7/2 + Nilsson orbitals were found in both 249,251 Md. Here, a surprising similarity of the 251 Md ground-state band transition energies with those of the excited band of 255 Lr has been discussed in terms of identical bands. Lastly, Skyrme-Hartree-Fock-Bogoliubov calculations were performed to investigate the origin of the similarities between these bands.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2017

Rotational Raman-Based Temperature Measurements in a High-Velocity Turbulent Jet

Spontaneous rotational Raman scattering spectroscopy is used to acquire the first ever high quality, spatially-resolved measurements of the mean and root mean square (rms) temperature fluctuations in turbulent, high-velocity heated jets. Raman spectra in air were obtained across a matrix of radial and axial locations downstream from a 50 mm diameter nozzle operating from subsonic to supersonic conditions over a wide range of temperatures and Mach numbers, in accordance with the Tanna matrix frequently used in jet noise studies. These data were acquired in the hostile, high noise (115 dB) environment of a large scale open air test facility at NASA Glenn Research Center (GRC). Temperature estimates were determined by performing nonlinear least squares fitting of the single shot spectra to the theoretical rotational Stokes spectra of N2 and O2, using a custom in-house code developed specifically for this investigation. The laser employed in this study was a high energy, long-pulsed, frequency doubled Nd:YAG laser. One thousand single-shot spectra were acquired at each spatial coordinate. Mean temperature and rms temperature variations were calculated at each measurement location. Excellent agreement between the averaged and single-shot temperatures was observed with an accuracy better than 2.5 percent for temperature, and rms variations in temperature between +/-2.2 percent at 296 K and +/-4.5 percent at 850 K. The results of this and planned follow-on studies will support NASA GRC's development of physics-based jet noise prediction, turbulence modeling and aeroacoustic source modeling codes.

Randy J Locke↗
NASA NTRS2017

Rotational Raman-Based Temperature Measurements in a High-Velocity Turbulent Jet

Spontaneous rotational Raman scattering spectroscopy is used to acquire the first ever high quality, spatially-resolved measurements of the mean and root mean square (rms) temperature fluctuations in turbulent, high-velocity heated jets. Raman spectra in air were obtained across a matrix of radial and axial locations downstream from a 50 mm diameter nozzle operating from subsonic to supersonic conditions over a wide range of temperatures and Mach numbers, in accordance with the Tanna matrix frequently used in jet noise studies. These data were acquired in the hostile, high noise (115 dB) environment of a large scale open air test facility at NASA Glenn Research Center (GRC). Temperature estimates were determined by performing nonlinear least squares fitting of the single shot spectra to the theoretical rotational Stokes spectra of N2 and O2, using a custom in-house code developed specifically for this investigation. The laser employed in this study was a high energy, long-pulsed, frequency doubled Nd:YAG laser. One thousand single-shot spectra were acquired at each spatial coordinate. Mean temperature and rms temperature variations were calculated at each measurement location. Excellent agreement between the averaged and single-shot temperatures was observed with an accuracy better than 2.5 percent for temperature, and rms variations in temperature between +/-2.2 percent at 296 K and +/-4.5 percent at 850 K. The results of this and planned follow-on studies will support NASA GRC's development of physics-based jet noise prediction, turbulence modeling and aeroacoustic source modeling codes.

Randy J Locke↗
DOE OSTI2024

Multitiered computational methodology for extracting three-dimensional rotational diffusion coefficients from x-ray photon correlation spectroscopy data without structural information

X-ray photon correlation spectroscopy (XPCS) is a powerful technique for analyzing particle systems by investigating their dynamics in suspensions across a broad range of temporal and spatial scales. This is done by illuminating samples with coherent x-ray beams and calculating the correlation function of the obtained x-ray scattering images. XPCS is uniquely suited for studying Brownian dynamics, consisting of translational and rotational diffusion. While traditional XPCS image analysis techniques can extract translational diffusion components, they are unable to estimate rotational diffusion coefficients. Here, we introduce a methodology that combines the angular-temporal cross-correlation analysis and a algorithmic framework called Multi-Tiered Estimation for Correlation Spectroscopy in 3D for estimating three-dimensional rotational diffusion coefficients from XPCS images of three-dimensional particle systems. We demonstrate our methodology for extracting rotational diffusion coefficients from XPCS data by applying it to simulated noisy x-ray images of systems of crossing nanotubes and proteins that evolve under translational and rotational Brownian motion for different diffusion rates. Furthermore, our results show that our approach determines rotational diffusion coefficients within a few percent error.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Evaluation of polyanionic cyclodextrins as high affinity binding scaffolds for fentanyl

Abstract Cyclodextrins (CDs) have been previously shown to display modest equilibrium binding affinities ( K a ~ 100–200 M -1 ) for the synthetic opioid analgesic fentanyl. In this work, we describe the synthesis of new CDs possessing extended thioalkylcarboxyl or thioalkylhydroxyl moieties and assess their binding affinity towards fentanyl hydrochloride. The optimal CD studied displays a remarkable affinity for the opioid of K a = 66,500 M −1 , the largest value reported for such an inclusion complex to date. One dimensional 1 H Nuclear Magnetic Resonance (NMR) as well as Rotational Frame Overhauser Spectroscopy (2D-ROESY) experiments supported by molecular dynamics (MD) simulations suggest an unexpected binding behavior, with fentanyl able to bind the CD interior in one of two distinct orientations. Binding energies derived from the MD simulations work correlate strongly with NMR-derived affinities highlighting its utility as a predictive tool for CD candidate optimization. The performance of these host molecules portends their utility as platforms for medical countermeasures for opioid exposure, as biosensors, and in other forensic science applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1975

A tunable line filter polychromator for gas temperature measurements using laser Raman scattering

A proprietary laser line filter spectrograph (LLFS) was modified to test for improved remote measurement of atmospheric temperature by Raman spectroscopy of the rotational bands of N2 and O2. Both grating scan measurements with fixed PMT and polychromator image plane PMT scans with fixed grating setting were made using HeNe and Ar(+) lasers. The LLFS was found to have a laser line rejection ratio at 6A from the laser line and provides resolved rotational Raman spectral display at the polychromator exit plane. Spectral resolution is adequate to measure and correct for background in the Stokes spectrum. It is anticipated that this system should allow measurement of gas or atmospheric temperature to + or - 1 C.

Grossman, J. J.↗
NASA NTRS1989

New observations of a large concentration of ClO in the springtime lower stratosphere over Antarctica and its implications for ozone-depleting chemistry

New measurements of stratospheric chlorine monoxide (ClO) were made at McMurdo Station, Antarctica, during the austral spring of 1987. Rotational emission line spectroscopy, employing a ground-based detector, was used to determine mixing ratio profiles over the range about 17-45 km. A spectral band pass double that was used for similar measurements in 1986 allowed an improvement to be made in the definition of the anomalous low-altitude stratospheric ClO layer associated with springtime ozone depletion. A peak mixing ratio of 1.6 + or - 0.4 parts per billion by volume (ppbv) (95 percent confidence level) was found at 19.5 + or - 1 km at midday during the period September 20-24, 1987. The observed peak mixing ratio and diurnal behavior are discussed in relation to chemical depletion theories. Calculations indicate that the large observed ClO concentration provides an efficient closure for a catalytic Cl cycle through the ClO dimer mechanism, yielding good agreement with various observed features of O3 depletion.

De Zafra, R. L.↗