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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
NASA NTRS1993

Self-, N2- and Ar-broadening and line mixing in HCN and C2H2

Self-, N2- and Ar-broadening coefficients were measured for the stretch-bend infrared combination bands nu-1 + nu-1/2 (4004/cm) of HCN and nu-1 + nu-1/5 (4091/cm) of C2H2, using a tunable difference-frequency laser. At atmospheric pressures, the Q branches of these bands exhibit significant rotational narrowing or line mixing. The broadening coefficients are fit with empirical rotationally inelastic collision rate laws, which are then used to model the line mixing in the overlapped Q-branch profiles. Simple energy gap fitting laws appear to be suitable for the shorter-range intermolecular quadrupole-quadrupole and induction forces, whereas an energy-corrected-sudden scaling law works better for the longer-range dipole-dipole and dipole-quadrupole collision partners. In all cases, the line-coupling coefficients are substantially reduced from the rotationally inelastic rates fit to the broadening coefficients, indicating that 35-70 percent of the broadening may be due to other collisional mechanisms such as cross-relaxation to the degenerate H state vibrational level.

Pine, A. S.↗
NASA NTRS1994

The submillimeter-wave spectrum of propionitrile (C2H5CN)

The laboratory millimeter-wave and submillimeter-wave rotational spectrum of propionitrile (ethyl cyanide, C2H5CN) in its ground vibrational state has been extended through J = 70 and K(sub a) = 36. Transitions measured in this study are in the frequency range 250-610 GHz. A fit of 952 transitions including 732 new measurements to a Watson A-reduced Hamiltonian has yielded a complete set of quartic and sextic distortion constants, in addition to six octic distortion constants. Internal rotation and hyperfine splittings have not been resolved, so they are not included in the analysis. Predicted transition frequencies for a large number of additional transitions of interest to radioastronomers are provided.

Pearson, J. C.↗
NASA NTRS1999

Ultralow Energy Electron Attachment at Sub-Millielectron Volt Resolution

The technique of rare-gas photoionization has been extended by use of direct laser ionization to electron energies epsilon in the range 0-100 meV, with a resolution Delta(epsilon) of 0.4-0.5 meV (FWHM). Tunable UV light at (Lambda)276 nm is produced using a pulsed Nd:YAG laser and nonlinear mixing techniques. The beam is frequency tripled in a pulsed jet of xenon. The VUV radiation, tunable at (Lambda)92 nm, is then used to photoionize Xe at its 2P(sub 1/2) threshold (single-photon ionization). The photoelectrons produced interact with admixed target gas to generate negative ions through the s-wave capture process. Recent results in electron attachment to SF(sub 6) will be reported which show resonance structure at the opening of the ground-state vibrational channels. This structure corresponds to the process of vibrational excitation + attachment, which is superimposed on the underlying s-wave (direct) capture process. It should be a general phenomenon, present in a wide variety of zero-energy electron attaching molecules.

Chutjian, A.↗
NASA NTRS2000

The Rotational Spectra of IO X(sub 1) (sup 2)pi(sub 3/2), v <= 13 and X(sub 2) (sup 2)pi(sub 1/2), v <= 9

The rotational spectra of IO in vibrational states up to v = 13 in the X(sub 1) (sup 2)pi(sub 3/2) state and up to v = 9 in the X2 (sup 2)pi(sub 1/2) state have been observed in an O2 discharge over molecular I2. In addition, I(18)O has been observed for both the X(sub 1) and X(sub 2) states up to v = 5. All data have been analyzed simultaneously with fixed isotopic ratios among the constants. This extends the data set for the X(sub 1) state described last year at this meeting and provides the first high resolution data for the X(sub 2) state and for I(18)O. An extensive set of parameters has been derived. These will be interpreted in terms of the electronic structure and the interatomic potential.

Miller, Charles E.↗
NASA NTRS1997

Dibromine Monoxide, Br2O: The Rotational Spectrum and Molecular Properties

The rotational spectra of (79)Br2O, (79)BrO(81)Br, and Br2O in their ground vibrational states as well as (79)BrO(81)Br in its v (sub 2) = 1 state have been studied in selected regions between 90 and 523 GHz. Transitions involving a large range of quantum numbers, 6 less than or equal to J less than or equal to 123 and 0 less than or equal to K (sub a) less than or equal to 12, have been observed permitting precise rotational and a large set of centrifugal distortion constants to be determined. All isotopic species as well as the excited state data were fit simultaneously. Ground-state effective and average structural parameters as well as an estimate of the equilibrium structure have been derived. The quartic distortion constants were used for a calculation of the harmonic force field. The complete quadrupole tensor has been determined. Its diagonalization reveals a largely covalent BrO bond with little pi-bonding. The derived properties of Br2O are compared with those of related compounds such as Cl2O, HOBR, and HOCl.

Mueller, Holger S. P.↗
NASA NTRS2001

D1((2)B2g) to D0((2)Au) Fluorescence from the Matrix-Isolated Perylene Cation Following Laser Excitation into the D5(2)B3g) and D2 ((2)B3g) Electronic States

Fluorescence spectra of the perylene cation, pumped by direct laser excitation via the D(sub 2)((2)B(sub 3g)) (left arrow) D(sub 0)((2)A(sub u)) and D(sub 5)(2)B(sub 3g)) (left arrow) D(sub 0)((2)A(sub u)) transitions, are presented. Direct excitation into the D5 or D2 states is followed by rapid non-radiative relaxation to D1 that, in turn,relaxes radiatively. Excitation spectroscopy across the D(sub 2)((2)B(sub 3g)) (left arrow) D(sub 0)((2)A(sub u)) transition near 730 nm shows that site splitting plays little or no role in determining the spectral substructure in the ion spectra. Tentative assignments for ground state vibrational frequencies are made by comparison of spectral intervals with calculated normal mode frequencies.

Chillier, Xavier D. F.↗
NASA NTRS2002

Characterization of Side Load Phenomena Using Measurement of Fluid/Structure Interaction

During ground-tests of most production rocket engines over the last 30 years, large asymmetric transient side loads coming from the nozzle and related steady-state vibrational loads within the nozzle have been measured. The widely varying magnitude of these loads has been large enough to fail interfacing components as well as nozzles in these engines. This paper will discuss a comprehensive test and analysis program that has been undertaken to develop a methodology to accurately predict the character and magnitude of this loading. The project to-date has incorporated analytical modeling of both the fluid flow and the nozzle structure and testing of both full-scale and sub-scale rocket nodes. Examination of the test data indicates that one of the two-nodal diameter structural modes may be interacting with flow separation from the nozzle inside-wall in a self-excited or aeroelastic vibration phenomenon. If verified, this observation will be used to develop a methodology for design and analysis. A fuller understanding of the characteristics of this vibration will provide an increase in the accuracy and confidence of side load predictions, which will be critical for the successful construction of the next generation of low-cost, reliable rocket engines.

Brown, Andrew M.↗
NASA NTRS2005

Precise Laboratory Measurement of Line Frequencies Useful to Studies of Star and Planet Formation

In March 2002, we began a program in laboratory spectroscopy to provide accurate molecular line frequencies essential to studies of the motions and abundance in star-forming dense cores and planet-forming circumstellar disks. Summarized here is the progress that has been made in Year 3 of this grant. Work included measurement of 10 successive rotational lines in the ground vibrational state of SiO between 86 and 500 GHz, and two lines near 800 GHz to an accuracy of a few kHz; conducting pilot experiments on molecular ions in collision-free supersonic beams, including HCO+, N2H+, and H2D+; measurement of 22 lines of CN between 113 and 340 GHz; and setting up an experiment that would allow us to refine earlier measurements of the neutral species such as C3H2, CCS, H2CS, and SO by observing the very narrow sub-Doppler (Lamb dip) features in the millimeter-wave spectra of these species.

Myers, Philip C.↗
NASA NTRS2005

IRAS 16293-2422: Evidence for Infall onto a Counter-Rotating Protostellar Accretion Disk

We report high spatial resolution VLA observations of the low-mass star-forming region IRAS 16293-2422 using four molecular probes: ethyl cyanide (CH3CH2CN)) methyl formate (CH3OCHO), formic acid (HCOOH), and the ground vibrational state of silicon monoxide (SiO). Ethyl cyanide emission has a spatial scale of approx. 20" and encompasses binary cores A and B as determined by continuum emission peaks. Surrounded by formic acid emission, methyl formate emission has a spatial scale of approx. 6" and is confined to core B. SiO emission shows two velocity components with spatial scales less than 2" that map approx. 2" northeast of the A and B symmetry axis. The redshifted SiO is approx. 2" northwest of blueshifted SiO along a position angle of approx. 135deg which is approximately parallel to the A and B symmetry axis. We interpret the spatial position offset in red and blueshifted SiO emission as due to rotation of a protostellar accretion disk and we derive approx. 1.4 Solar Mass, interior to the SiO emission. In the same vicinity, Mundy et al. (1986) also concluded rotation of a nearly edge-on disk from OVRO observations of much stronger and ubiquitous CO-13 emission but the direction of rotation is opposite to the SiO emission findings. Taken together, SiO and CO-13 data suggest evidence for a counter-rotating disk. Moreover, archival BIMA array CO-12C data show an inverse P Cygni profile with the strongest absorption in close proximity to the SiO emission, indicating unambiguous material infall toward the counter-rotating protostellar disk at a new source location within the IRAS 16293-2422 complex. The details of these observations and our interpretations are discussed.

Remijan, Anthony J.↗
NASA NTRS1997

The V1 and V2 Bands of FNO2

There have been few previous spectroscopic studies of FNO2 in excited vibrational states. Bernitt, Miller an dHisatsune obtained low resolution IR spectra of all six fundamentals and determined a harmonic force field.

Spectroscopic Studies↗
NASA NTRS2006

THz Spectroscopy and Spectroscopic Database for Astrophysics

Molecule specific astronomical observations rely on precisely determined laboratory molecular data for interpretation. The Herschel Heterodyne Instrument for Far Infrared, a suite of SOFIA instruments, and ALMA are each well placed to expose the limitations of available molecular physics data and spectral line catalogs. Herschel and SOFIA will observe in high spectral resolution over the entire far infrared range. Accurate data to previously unimagined frequencies including infrared ro-vibrational and ro-torsional bands will be required for interpretation of the observations. Planned ALMA observations with a very small beam will reveal weaker emission features requiring accurate knowledge of higher quantum numbers and additional vibrational states. Historically, laboratory spectroscopy has been at the front of submillimeter technology development, but now astronomical receivers have an enormous capability advantage. Additionally, rotational spectroscopy is a relatively mature field attracting little interest from students and funding agencies. Molecular data base maintenance is tedious and difficult to justify as research. This severely limits funding opportunities even though data bases require the same level of expertise as research. We report the application of some relatively new receiver technology into a simple solid state THz spectrometer that has the performance required to collect the laboratory data required by astronomical observations. Further detail on the lack of preparation for upcoming missions by the JPL spectral line catalog is given.

Pearson, John C.↗
NASA NTRS2006

THz Spectroscopy and Spectroscopic Database for Astrophysics

Molecule specific astronomical observations rely on precisely determined laboratory molecular data for interpretation. The Herschel Heterodyne Instrument for Far Infrared, a suite of SOFIA instruments, and ALMA are each well placed to expose the limitations of available molecular physics data and spectral line catalogs. Herschel and SOFIA will observe in high spectral resolution over the entire far infrared range. Accurate data to previously unimagined frequencies including infrared ro-vibrational and ro-torsional bands will be required for interpretation of the observations. Planned ALMA observations with a very small beam will reveal weaker emission features requiring accurate knowledge of higher quantum numbers and additional vibrational states. Historically, laboratory spectroscopy has been at the front of submillimeter technology development, but now astronomical receivers have an enormous capability advantage. Additionally, rotational spectroscopy is a relatively mature field attracting little interest from students and funding agencies. Molecular database maintenance is tedious and difficult to justify as research. This severely limits funding opportunities even though data bases require the same level of expertise as research. We report the application of some relatively new receiver technology into a simple solid state THz spectrometer that has the performance required to collect the laboratory data required by astronomical observations. Further detail on the lack of preparation for upcoming missions by the JPL spectral line catalog is given.

THz spectrometer↗
NASA NTRS2011

A Quantitative, Time-Dependent Model of Oxygen Isotopes in the Solar Nebula: Step one

The remarkable discovery that oxygen isotopes in primitive meteorites were fractionated along a line of slope I rather than along the typical slope 0,52 terrestrial fractionation line occurred almost 40 years ago, However, a satisfactory, quantitative explanation for this observation has yet to be found, though many different explanations have been proposed, The first of these explanations proposed that the observed line represented the final product produced by mixing molecular cloud dust with a nucleosynthetic component, rich in O-16, possibly resulting from a nearby supernova explosion, Donald Clayton suggested that Galactic Chemical Evolution would gradually change the oxygen isotopic composition of the interstellar grain population by steadily producing O-16 in supernovae, then producing the heavier isotopes as secondary products in lower mass stars, Thiemens and collaborators proposed a chemical mechanism that relied on the availability of additional active rotational and vibrational states in otherwise-symmetric molecules, such as CO2, O3 or SiO2, containing two different oxygen isotopes and a second, photochemical process that suggested that differential photochemical dissociation processes could fractionate oxygen , This second line of research has been pursued by several groups, though none of the current models is quantitative,

Nuth, J. A.↗
NASA NTRS2019

Imaging the Key Stages of Planet Formation

New images of young stars are revolutionizing our understanding of planet formation. ALMA detects large grains in planet‐forming disks with few AU scale resolution and scattered light imaging with extreme adaptive optics systems reveal small grains suspended on the disks’ flared surfaces. Tantalizing evidence for young exoplanets is emerging from line observations of CO and H‐alpha. In this white paper, we explore how even higher angular resolution can extend our understanding of the key stages of planet formation, to resolve accreting circumplanetary disks themselves, and to watch planets forming in situ for the nearest star‐forming regions. We focus on infrared observations which are sensitive to thermal emission in the terrestrial planet formation zone and allow access to molecular tracers in warm ro‐vibrational states. Successful planet formation theories will not only be able to explain the diverse features seen in disks, but will also be consistent with the rich exoplanet demographics from RV and transit surveys. While we are far from exhausting ground‐based techniques, the ultimate combination of high angular resolution and high infrared sensitivity can only be achieved through mid‐infrared space interferometry.

John Monnier↗
NASA NTRS1993

The v 1 -v 2 , v 3 -v 2 , v 1 , and v 3 bands of H 2 16 O: line positions and strengths

High-resolution spectra of H 2 16 O were recorded with a Fourier-transform spectrometer covering transitions in the (100)-(010), (001)-(010), (100)-(000), and (001)-(000) bands. The measured line frequencies were used to determine high accuracy values of rotational energy levels in the (100) and (001) vibrational states. The experimental results provide a more accurate representation of the line positions and strengths than those presently available for these bands.

Fourier-transform↗
DOE OSTI2024

Dataset of simulated vibrational density of states and X-ray diffraction profiles of mechanically deformed and disordered atomic structures in Gold, Iron, Magnesium, and Silicon

This dataset is comprised of a library of atomistic structure files and corresponding X-ray diffraction (XRD) profiles and vibrational density of states (VDoS) profiles for bulk single crystal silicon (Si), gold (Au), magnesium (Mg), and iron (Fe) with and without disorder introduced into the atomic structure and with and without mechanical loading. Included with the atomistic structure files are descriptor files that measure the stress state, phase fractions, and dislocation content of the microstructures. All data was generated via molecular dynamics or molecular statics simulations using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code. This dataset can inform the understanding of how local or global changes to a materials microstructure can alter their spectroscopic and diffraction behavior across a variety of initial structure types (cubic diamond, face-centered cubic (FCC), hexagonal close-packed (HCP), and body-centered cubic (BCC) for Si, Au, Mg, and Fe, respectively) and overlapping changes to the microstructure (i.e., both disorder insertion and mechanical loading).

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2020

Influence of hydrogenation on the vibrational density of states of magnetocaloric LaFe 11.4 Si 1.6 H 1.6

We report on the impact of magnetoelastic coupling on the magnetocaloric properties of LaFe 11.4 Si 1.6 H 1.6 in terms of the vibrational (phonon) density of states (VDOS), which we determined with 57 Fe nuclear resonant inelastic x-ray scattering (NRIXS) measurements and with density functional theory (DFT) based first-principles calculations in the ferromagnetic (FM) low-temperature and paramagnetic (PM) high-temperature phase. In experiments and calculations, we observe pronounced differences in the shape of the Fe-partial VDOS between nonhydrogenated and hydrogenated samples. Furthermore, this shows that hydrogen not only shifts the temperature of the first-order phase transition, but also affects the elastic response of the Fe subsystem significantly. In turn, the anomalous redshift of the Fe VDOS, observed by going to the low-volume PM phase, survives hydrogenation. As a consequence, the change in the Fe-specific vibrational entropy ΔS lat across the phase transition has the same sign as the magnetic and electronic contribution. DFT calculations show that the same mechanism, which is a consequence of the itinerant electron metamagnetism associated with the Fe subsystem, is effective in both the hydrogenated and the hydrogen-free compounds. Although reduced by 50% as compared to the hydrogen-free system, the measured change ΔS lat of 3.2 ± 1.9)J/ kg K across the FM-to-PM transition contributes with ~35 % significantly and cooperatively to the total isothermal entropy change ΔS iso . Hydrogenation is observed to induce an overall blueshift of the Fe VDOS with respect to the H-free compound; this effect, together with the enhanced Debye temperature observed, is a fingerprint of the hardening of the Fe sublattice by hydrogen incorporation. In addition, the mean Debye velocity of sound of LaFe 11.4 Si 1.6 H 1.6 was determined from the NRIXS and the DFT data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗