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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

First Observation of Multiphonon 𝛾-Vibrations in an Odd-Odd Nuclear System

Here, the identification of the first multiphonon 𝛾-vibrational bands in an odd-odd neutron-rich nucleus of the nuclear chart is presented. These high-spin structures of hard to access $^{104}_{41}\textrm{Nb}_{63}$, produced in fission, were studied by combining a spectrometer with isotopic resolution coupled to a 𝛾-ray tracking array and independently from high-fold 𝛾 coincidence measurements. Triaxial projected shell model calculations for the high-spin states are in good agreement with the measured observables for the yrast, one-phonon, and two-phonon 𝛾 bands. The possibility of an oblate shape of an isomeric state and coexistence of triaxial and oblate configurations is investigated from the decay of the 141 keV isomer. The present Letter illustrates the robustness of vibration excitations in the presence of an odd valence proton and neutron as well as the possibly coexisting shapes beyond the 𝑁 = 60 transitional region.

Wang, E. H. [Shandong Univ., Jinan (China); Vander↗
NASA NTRS1973

Dust particles and molecules in the extended atmospheres of carbon stars

It is shown that the absorption due to a circumstellar shell containing solid silicon carbide particles can very nicely explain the observed strong violet opacity in stars in which the carbon to oxygen ratio is greater than 1. It has been shown by Friedemann and Gilman that solid SiC particles can form in the cooler outer layers of such stars. Thermal re-emission from SiC particles is predicted to be in the 10-13 micron region, and recent infrared observations by Hackwell show an emission band in this region, thereby strongly supporting the SiC suggestion. It is also shown that the opacity due to C3 pseudocontinuum is not adequate to explain the observed violet opacity. It is suggested that the vibrational bands of C3 and SiC2 molecules should be among the major opacity sources in the infrared spectra of the late N-type carbon stars and some of the observed bands may be, at least in part, due to these molecules.

Gilra, D. P.↗
NASA NTRS1984

Hydrogen cyanide in comets - Excitation conditions and radio observations of comet IRAS-Araki-Alcock 1983d

The HCN emission of the pure rotation and rotation/vibration lines in comet IRAS-Araki-Alcock 1983d is examined. The prevailing excitation mechanism for the emissions was the excitation of the nu-2, 2 nu-2, and nu-3 vibrational bands by the solar infrared field. For the description of inner coma, a dynamical excitation model is presented which includes collisions. It is predicted on the basis of the model that HCN molecules in rotation and rotation vibration lines of IRAS-Araki-Alcock 1983d would be detectable with a large-millimeter wave telescope, and that the strongest infrared lines would be observable from space observatories. Subsequent searches for the J = 1-0 HCN radio lines in comet 1983d with the Five College Radio Astronomy Observatory (FCRAO) proved unsuccessful. An extremely low upper limit was found for HCN production which suggests that HCN might not be the only parent of planetary cometary CN.

Bockelee-Morvan, D.↗
DOE OSTI2025

Confocal Raman Microscopy as a Probe of Material Deconstruction in Processed Low-Density Polyethylene Particles

Confocal Raman microscopy was applied to detect structural change within individual particles of low-density polyethylene (LDPE) following chemical and electrochemical processing steps that aimed to facilitate material decomposition. A high numerical aperture (NA) oil-immersion objective enabled depth-profiling through the near surface region (20 μm–40 μm) of irregularly shaped particles with an axial spatial resolution < 2 μm estimated from measurements of instrument detection efficiency profiles. Changes in vibrational bands sensitive to polyethylene crystallinity were evident following treatments and linked to the release of low molecular weight compounds present as additives and products of processing. Effects of processing were probed by monitoring the rise of Raman scattering intensity in vibrational modes associated with polyethylene chains in a zig-zag (trans) conformation near 1128 cm –1 , 1294 cm –1 , and 1418 cm –1 , signaling chain clustering and development of organized, crystalline-like assemblies. Pristine LDPE particles displayed a uniform structure across the near surface region, while particles treated initially with chemical extractant and then further processed displayed increasingly enhanced crystallinity up to the maximum depth probed (40 μm). As a step toward measurements on ensembles of particles, least squares modeling was adapted to derive pure component spectra reflecting crystallinity change within spectral datasets. The work demonstrates high spatial resolution Raman depth-profiling for the characterization of processed polymers using a high NA immersion objective to overcome the limitations of air-objectives often used for confocal Raman microscopy.

Wahiduzzaman, Md. [Department of Chemistry and Bio↗
NASA NTRS1981

Prediction of absolute infrared intensities for the fundamental vibrations of H2O2

Absolute infrared intensities are predicted for the vibrational bands of gas-phase H2O2 by the use of a hydrogen atomic polar tensor transferred from the hydroxyl hydrogen atom of CH3OH. These predicted intensities are compared with intensities predicted by the use of a hydrogen atomic polar tensor transferred from H2O. The predicted relative intensities agree well with published spectra of gas-phase H2O2, and the predicted absolute intensities are expected to be accurate to within at least a factor of two. Among the vibrational degrees of freedom, the antisymmetric O-H bending mode nu(6) is found to be the strongest with a calculated intensity of 60.5 km/mole. The torsional band, a consequence of hindered rotation, is found to be the most intense fundamental with a predicted intensity of 120 km/mole. These results are compared with the recent absolute intensity determinations for the nu(6) band.

Rogers, J. D.↗
NASA NTRS1983

Absolute intensity measurements of the (11/1/0)II-00/0/0 band of (C-12)(O-16)2 at 5.2 microns

A nonlinear least-squares fitting procedure has been used to derive absolute intensities for lines in the P, R, and Q branches of the (11/1/0)II-00/0/0 band of (C-12)(O-16)2 (band center = 1932/cm) from long-path 0.01/cm resolution laboratory spectra. The spectral data were recorded at room temperature and low pressure (less than 10 torr) with the Fourier transform spectrometer in the McMath solar telescope complex at Kitt Peak National Observatory. The observed line intensities were analyzed to derive the vibrational band intensity and F-factor coefficients. To obtain a good fit to the data, it was necessary to include terms in the expression for the F factor, which account for Coriolis-type and Fermi-type interactions and centrifugal distortion effects.

Rinsland, C. P.↗
DOE OSTI2021

Broadband 2DES detection of vibrational coherence in the S x state of canthaxanthin

The nonadiabatic mechanism that mediates nonradiative decay of the bright S 2 state to the dark S 1 state of carotenoids involves population of a bridging intermediate state, S x , in several examples. The nature of S x remains to be determined definitively, but it has been recently suggested that S x corresponds to conformationally distorted molecules evolving along out-of-plane coordinates of the isoprenoid backbone near a low barrier between planar and distorted conformations on the S 2 potential surface. Here, the electronic and vibrational dynamics accompanying the formation of S x in toluene solutions of the ketocarotenoid canthaxanthin (CAN) are characterized with broadband two-dimensional electronic spectroscopy (2DES) with 7.8 fs excitation pulses and detection of the linear polarization components of the third-order nonlinear optical signal. A stimulated-emission cross peak in the 2DES spectrum accompanies the formation of S x in <20 fs following excitation of the main absorption band. S x is prepared instantaneously, however, with excitation of hot-band transitions associated with distorted conformations of CAN’s isoprenoid backbone in the low frequency onset of the main absorption band. Vibrational coherence oscillation maps and modulated anisotropy transients show that S x undergoes displacements from the Franck–Condon S 2 state along out-of-plane coordinates as it passes to the S 1 state. The results are consistent with the conclusion that CAN’s carbonyl-substituted β-ionone rings impart an intramolecular charge-transfer character that frictionally slows the passage from S x to S 1 compared to carotenoids lacking carbonyl substitution. Despite the longer lifetime, the S 1 state of CAN is formed with retention of vibrational coherence after passing through a conical intersection seam with the S x state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Raman and Terahertz Spectroscopy of Low-Frequency Chiral Phonons in Amino Acids

Chiral phonons are mirror-symmetric vibrations with nonzero angular momenta that correspond to twisting and rotational motions of multiple atoms. In chiral crystals, these include low-energy terahertz (THz)-range vibrations of the molecular segments involving dozens of atoms with energies sensitive to molecular chirality. Here, we present spectral signatures of chiral phonons in circularly polarized Raman optical activity (ROA) spectra from enantiomers of amino acid crystals. Along with complementary THz circular dichroism (TCD) measurements, our ROA data reveal several vibrational bands in enantiomers of valine, alanine, tyrosine, and proline between 30 and 150 cm –1 (∼1–4.5 THz) that exhibit opposite intensities. Density functional theory calculations confirm their assignment to twisting and shearing molecular motions. The simultaneous registration of chiral phonon modes by ROA and TCD demonstrates the necessity of these complementary techniques to identify complex mirror-asymmetric vibrational modes and offers new insights into their interactions with circularly polarized light.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Enhanced acetylene emission near the north pole of Jupiter

The present paper is concerned with observations of acetylene fundamental and hot band vibrational emission lines from the planet Jupiter. It is pointed out that the observation of a polar bright spot in the atmosphere of Jupiter is characterized by an enhancement in the individual lines of C2H2 which can be interpreted as an enhancement in the acetylene abundance. However, a purely thermal effect, or non-LTE phenomena cannot be excluded. The intensity of the observed hot band lines is also consistent with either hypothesis. The reported observations were performed with a cooled Fabry-Perot Grating Spectrometer (FPGS). Observations and instrumentation are considered in detail along with the calculation of synthetic spectra on the basis of a line-by-line computation, and the interpretation of the obtained data.

Drossart, P.↗
NASA NTRS1986

Enhanced acetylene emission near the north pole of Jupiter

The present paper is concerned with observations of acetylene fundamental and hot band vibrational emission lines from the planet Jupiter. It is pointed out that the observation of a polar bright spot in the atmosphere of Jupiter is characterized by an enhancement in the individual lines of C2H2 which can be interpreted as an enhancement in the acetylene abundance. However, a purely thermal effect, on non-LTE phenomena cannot be excluded. The intensity of the observed hot band lines is also consistent with either hypothesis. The reported observations were performed with a cooled Fabry-Perot Grating Spectrometer (FPGS). Observations and instrumentation are considered in detail along with the calculation of synthetic spectra on the basis of a line-by-line computation, and the interpretation of the obtained data.

Drossart, Pierre↗
NASA NTRS1988

The fluorescence of cometary OH

A new solar spectral atlas, improved oscillator strengths, and additional transitions have been incorporated in calculations of the fluorescent equilibrium of the OH molecule in comets as a function of heliocentric distance and radial velocity. Comparisons of detailed, ultraviolet band profiles have been made with the observed, high-resolution spectra of eight comets. While a purely fluorescent equilibrium calculation is sufficient to reproduce the major variations seen in the band structure from one comet to another, some collisional quenching of the inversion of the X2II3/2 Lambda-doublet ground state is required to match the detailed features. The relative population inversion of the upper and lower levels of the ground state is also calculated as a function of both distance and velocity, with the results being consistent with 18 cm radio observations. Predictions of the infrared OH vibrational bands are made; the 1-0 band should be observable if a sufficiently high spectral resolution is employed.

Schleicher, David G.↗
NASA NTRS1986

Absolute line intensities in CO2 bands near 4.8 microns

Absolute intensities for 726 unblended lines in 20 bands of C-12(O-16)2, C-13(O-16)2, O-16C-12O-18, and O-16C-12O-17 in the 4.8-micron spectral region have been determined using a natural sample of ultrahigh-purity CO2. Spectral data were recorded at low pressure (less than 10 torr) and room temperature with the Fourier transform spectrometer in the McMath solar telescope complex on Kitt Peak. Derived vibrational band intensities and coefficients of the F factor for each band were compared to values of the 1982 Air Force Geophysics Laboratory line parameters compilation. The present work fills out the CO2 lines in the 5-micron band systems. Lines in the strongest of these measured bands are being used to infer atmospheric pressure from high-resolution stratospheric spectra recorded during the Spacelab 3 Atmospheric Trace Molecule Spectroscopy experiment.

Rinsland, C. P.↗
NASA NTRS1998

Health Monitoring of Composite Material Structures Using a Vibrometry Technique

Non-destructive evaluation (NDE) methods for quantifying and locating damage are essential for inspecting structures to ensure safety and reliability. Transmittance function monitoring is a potentially new NDE technique being tested as a tool to detect, quantify, and locate damage on flexible structures. The technique has a large spatial range that is practical for detecting damage on large composite material structures such as a reusable launch vehicle. The Transmittance Function (TF) theory is based on structural dynamics principles that define how vibration at one point in a structure is related to a force at another point. This relationship is called the Frequency Response Function (FRF). A Transmittance Function (TF) is derived as the ratio of FRFs, and can detect damage because the FRFs change due to damage. If one excitation is used for the testing, the force does not need to be measured to compute the TF. In the damage detection procedure, the structure is subjected to wide-band vibration and TFs are computed between different accelerometers to detect changes in the structure, presumably due to damage. In the first year of the project the TF method was tested on a bolted panel, a curved panel, and beams, all made of fiberglass. It was shown that damage could be detected using low frequency vibration, 250 to 1,250 Hz. The technique is sensitive to damage, but it requires storage of historical or pre-damage TFs for the healthy structure. This would become a large data storage requirement for large structures. Thus one objective for the second year of the project was to eliminate the need to store historical data. The second year report gives details of how storage of historical data was eliminated. Further results of testing panel structures are also given.

Schulz, Mark J.↗
NASA NTRS2015

Line Mixing in Parallel and Perpendicular Bands of CO2: A Further Test of the Refined Robert-Bonamy Formalism

Starting from the refined Robert-Bonamy formalism [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013)], we propose here an extension of line mixing studies to infrared absorptions of linear polyatomic molecules having stretching and bending modes. The present formalism does not neglect the internal degrees of freedom of the perturbing molecules, contrary to the energy corrected sudden (ECS) modeling, and enables one to calculate the whole relaxation matrix starting from the potential energy surface. Meanwhile, similar to the ECS modeling, the present formalism properly accounts for roles played by all the internal angular momenta in the coupling process, including the vibrational angular momentum. The formalism has been applied to the important case of CO2 broadened by N2. Applications to two kinds of vibrational bands (sigma yields sigma and sigma yields pi) have shown that the present results are in good agreement with both experimental data and results derived from the ECS model.

Semiclassical theories↗
NASA NTRS1984

Absolute intensities of spectral lines in carbon dioxide bands near 2050/cm

The absolute intensities of individual lines of eleven relatively weak bands of (C-12)(O-16)2, (C-13)(O-16)2, (O-16)(C-12)(O-18), and (O-16)(C-12)(O-17) near 2050/cm were measured and recorded at room temperature and 0.01/cm resolution with the Fourier transform spectrometer located in the McMath solar telescope complex located at the National Solar Observatory on Kitt Peak. Each spectrum was obtained with an integration time of one hour, the temperature and pressure were monitored during this time, and the signal-to-rms noise in the 5 micron region was approximately 4000 for all scans. The intensities were determined from analysis of 1-2/cm segments of spectra using nonlinear least-squares spectral curve fitting, and analyzed to determine the vibrational band intensity and F-factor coefficients for each of the bands. The results are pertinent to a wide variety of problems in atmospheric physics and for the analysis of remote-sensing data.

Rinsland, C. P.↗
NASA NTRS1989

Frequency response modeling and control of flexible structures: Computational methods

The dynamics of vibrations in flexible structures can be conventiently modeled in terms of frequency response models. For structural control such models capture the distributed parameter dynamics of the elastic structural response as an irrational transfer function. For most flexible structures arising in aerospace applications the irrational transfer functions which arise are of a special class of pseudo-meromorphic functions which have only a finite number of right half place poles. Computational algorithms are demonstrated for design of multiloop control laws for such models based on optimal Wiener-Hopf control of the frequency responses. The algorithms employ a sampled-data representation of irrational transfer functions which is particularly attractive for numerical computation. One key algorithm for the solution of the optimal control problem is the spectral factorization of an irrational transfer function. The basis for the spectral factorization algorithm is highlighted together with associated computational issues arising in optimal regulator design. Options for implementation of wide band vibration control for flexible structures based on the sampled-data frequency response models is also highlighted. A simple flexible structure control example is considered to demonstrate the combined frequency response modeling and control algorithms.

Bennett, William H.↗
NASA NTRS1988

The 2.5-12 micrometers spectrum of comet Halley from the IKS-VEGA experiment

The infrared instrument IKS flown on board the VEGA space probes was designed for the detection of emission bands of parent molecules, and for a measurement of the size and temperature of the thermal emitting nuclear region. The instrument had three channels with cooled detectors: an "imaging channel" designed to modulate the signal of the nucleus and two spectroscopic channels operating at 2.5-5 and 6-12 micrometers, respectively, equipped with circular variable filters of resolving power approximately 50. This paper presents and discusses the results from the spectral channels. On VEGA 1, usable spectra were obtained at distances D from the comet nucleus ranging from 250,000 to 40,000 km corresponding to fields of view 4000 and 700 km in diameter, respectively. The important internal background signal caused by the instrument itself, which could not be cooled, had to be eliminated. Since no sky chopping was performed, we obtain difference spectra between the current spectrum and a reference spectrum with little or no cometary signal taken at the beginning of the observing sequence (D approximately 200,000 km). Final discrimination between cometary signal and instrumental background is achieved using their different time evolution, since the instrumental background is proportional to the slow temperature drift of the instrument, and the cometary signal due to parent molecules or dust grains is expected to vary in first order as D-1. The 2.5-5 micrometers IKS spectra definitely show strong narrow signals at 2.7 and 4.25 micrometers, attributed to the nu 3 vibrational bands of H2O and CO2, respectively, and a broader signal in the region 3.2-3.5 micrometers, which may be attributed to CH-bearing molecules. All these signals present the expected D-1 intensity variation. Weaker emission features at 3.6 and 4.7 micrometers could correspond to the nu 1 and nu 5 bands of H2CO and the (1 - 0) band of CO, respectively. Molecular production rates are derived from the observed emissions, assuming that they are due to resonance fluorescence excited by the Sun's infrared radiation. For the strong bands of H2O and CO2, the rovibrational lines are optically thick, and radiative transfer is taken into account. We derive production rates, at the moment of the VEGA 1 flyby, of approximately 10(30) sec-1 for H2O, approximately 2.7 x 10(28) sec-1 for CO2, approximately 5 x 10(28) sec-1 for CO, and 4 x 10(28) sec-1 for H2CO, if attributions to CO and H2CO are correct. The production rate of carbon atoms in CH-bearing molecules is approximately 9 x 10(29) sec-1 assuming fluorescence of molecules in the gas phase, but could be much less if the 3.2-3.5 micrometers emission is attributed to C-H stretch in polycyclic aromatic hydrocarbons or small organic grains. In addition, marginal features are present at 4.85 and 4.45 micrometers, tentatively attributed to OCS and molecules with the CN group, respectively. Broad absorption at 2.8-3.0 micrometers, as well as a narrow emission at 3.15 micrometers, which follow well the D-1 intensity variation, might be due to water ice. Emission at 2.8 micrometers is also possibly present, and might be due to OH created in vibrationally excited states after water photodissociation. The 6-12 micrometers spectrum does not show any molecular emission, nor emission in the 7.5-micrometers region. The spectrum is dominated by silicate emission showing a double structure with maxima at 9.0 and 11.2 micrometers, which suggests the presence of olivine.

NASA Discipline Number 52-10↗
DOE OSTI2022

Formation and detection of metastable formic acid in a supersonic expansion: High resolution infrared spectroscopy of the jet-cooled cis -HCOOH conformer

High-resolution direct absorption infrared spectra of metastable cis-formic acid (HCOOH) trapped in a cis-well resonance behind a 15 kcal/mol barrier are reported for the first time, with the energetically unstable conformer produced in a supersonic slit plasma expansion of trans-formic acid/H 2 mixtures. We present a detailed high-resolution rovibrational analysis for cis-formic acid species in the OH stretch (ν 1 ) fundamental, providing first precision vibrational band origin, rotational constants, and term values, which in conjunction with ab initio calculations at the couple-cluster with single, double, and perturbative triple [CCSD(T)]/ANOn (n = 0, 1, 2) level support the experimental assignments and establish critical points on the potential energy surface for internal rotor trans-to-cis isomerization. Relative intensities for a- and b-type transitions observed in the spectra permit the transition dipole moment components to be determined in the body fixed frame and prove to be in good agreement with ab initio CCSD(T) theoretical estimates but in poor agreement with simple bond-dipole predictions. As a result, the observed signal dependence on H 2 in the discharge suggests the presence of a novel H atom radical chemical mechanism for strongly endothermic “up-hill” internal rotor isomerization between trans- and cis-formic acid conformers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗