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At least 91 records · Page 5

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NASA NTRS1997

P-V-T Properties of Polyimides and Model Imide Compounds

Aromatic polyimides are used as matrix resins in advanced composites, as high strength films, and as high-temperature adhesives, owing in part to their unusual thermal and chemical stability. The polyimides' desirable qualities of very high softening temperatures and negligibly small solubilities in and low permeabilities by most solvents have limited the kinds of fundamental studies that can be performed on these systems. Consequently, relationships between the molecular structure of polyimides and their bulk properties are not as well understood as might be expected given their widespread applications. In particular, the intermolecular forces in polyimides that play a critical role determining their densities, solubilities, viscosities, moduli, glass transitions, etc. are less well characterized for polyimides than for other widely used polymeric materials. The purpose of the present study is to obtain experimental data for establishing parameters that characterize the intermolecular forces in polyimides. We report here our studies on tractable low molecular-weight imides that contain the same structural features that are present in polyimide materials. We have measured equation-of-state properties and dipole moments for a variety of such systems in the liquid state. Both pure compounds and binary mixtures have been studied.

Orwoll, Robert A.↗

NASA NTRS1982

Random walks with the 6420- and 6825-A features of methane: Lost in the wilderness

A feature near 6420 A which appears in the spectra of Uranus and Neptune, and was recently detected in the spectrum of Titan is investigated. When originally identified, it was assigned to the pressure induced 4 to 0 band of molecular hydrogen. Not only did the wavelength agree--a small apparent shift was arm waved away, but when the feature was reduced using a dipole-induced strength, it gave results for H2 column densities consistent with best estimates for the sharp quadrupole lines. In studying the long path spectra of methane, that same feature was also present. A second similar problem exists with a Uranian feature--indeed, a general planetary feature centered near 6825 A.

Lutz, B. L.↗

NASA NTRS1991

All-electron molecular Dirac-Hartree-Fock calculations: Properties of the group IV monoxides GeO, SnO and PbO

Dirac-Hartree-Fock calculations have been carried out on the ground states of the group IV monoxides GeO, SnO and PbO. Geometries, dipole moments and infrared data are presented. For comparison, nonrelativistic, first-order perturbation and relativistic effective core potential calculations have also been carried out. Where appropriate the results are compared with the experimental data and previous calculations. Spin-orbit effects are of great importance for PbO, where first-order perturbation theory including only the mass-velocity and Darwin terms is inadequate to predict the relativistic corrections to the properties. The relativistic effective core potential results show a larger deviation from the all-electron values than for the hydrides, and confirm the conclusions drawn on the basis of the hydride calculations.

Dyall, Kenneth G.↗

NASA NTRS1993

All-electron molecular Dirac-Hartree-Fock calculations - Properties of the group IV monoxides GeO, SnO, and PbO

Dyall, Kenneth G.↗

NASA NTRS1984

The far-infrared laser magnetic resonance spectrum of the SiH radical and determination of ground state parameters

The far-infrared laser magnetic resonance spectrum of the SiH radical in the v = O level of its X2Pi state has been recorded. The signals are rather weak. The molecules were generated in the reaction between fluorine atoms and SiH4. Rotational transitions have been detected in both 2Pi1/2 and 2Pi3/2 spin components but no fine structure transitions between the spin components were observed. Proton hyperfine splittings were resolved on some lines. The measurements have been analyzed, subjected to a least-squares fit using an effective Hamiltonian, and the appropriate molecular parameters determined. The weakness of the spectrum and the failure of attempts to power saturate favorable lines are both consistent with a small value for the electric dipole moment for SiH.

Brown, J. M.↗

NASA NTRS1986

Microwave spectrum and structure of bicyclo /1.1.1/ pentanone and comparison with several theoretical structures

The microwave spectra of five isotopic species of bicyclo (1.1.1) pentanone have been investigated. The rotational constants along with various centrifugal distortion constants for each species have been determined. From the rotational constants, a complete r(s) structure has been determined for the heavy atoms. Analysis of Stark effect measurements has shown the dipole moment to be along the a principal inertial axis with a magnitude of 3.164 (5) D. These results are compared with those obtained by four current theoretical methods: molecular mechanics (MM2), MNDO, and Hartree-Fock ab initio theory with STO-3G and 3-21G basis sets.

Mcrae, Glenn A.↗

NASA NTRS2007

Application of the Finite Element Method in Atomic and Molecular Physics

The finite element method (FEM) is a numerical algorithm for solving second order differential equations. It has been successfully used to solve many problems in atomic and molecular physics, including bound state and scattering calculations. To illustrate the diversity of the method, we present here details of two applications. First, we calculate the non-adiabatic dipole polarizability of Hi by directly solving the first and second order equations of perturbation theory with FEM. In the second application, we calculate the scattering amplitude for e-H scattering (without partial wave analysis) by reducing the Schrodinger equation to set of integro-differential equations, which are then solved with FEM.

Shertzer, Janine↗

NASA NTRS1979

An ab initio investigation of the structure, vibrational frequencies, and intensities of HO2 and HOCl

The infrared spectral intensities for HOCl and HO2 have been calculated using a new ab initio technique. Theoretical results for the geometries, vibrational frequencies, and the dipole moments of these species are also reported. All of the calculations were performed at the SCF level using near Hartree-Fock quality basis sets. The results for the molecular geometries and the vibrational frequencies are in good agreement with available experimental data. It is believed that the computed intensities are accurate to at least 50%. The results should be helpful in attempts to determine the stratospheric abundance of HOCl and HO2 by in situ infrared spectroscopic measurements.

Komornicki, A.↗

NASA NTRS2000

Two-Species, 3D, MHD Simulation of Europa's Interaction with Jupiter's Magnetosphere

The interaction of Europa with the Jovian a magnetosphere has been studied by using a two species in ideal magnetohydrodynamic (MHD) numerical model. This model considers the upstream plasma in the Jovian magnetosphere and the molecular oxygen ions in the ionosphere of Europa, separately. We present results a from simulation studies, which take into account impact ionization, recombination, and the effect of a possible induced dipole magnetic field of Europa. The total mass loading of the magnetospheric flow and the ionization frequency used in the model are consistent with the estimates of Europa's ionosphere and atmosphere. The multi-species MHD equations are solved by using a finite volume, high-order, Godunov-type method on an adoptively refined unstructured grid, which allows a detailed modeling of the region near Europa's surface, while still resolving both the upstream region and the satellite's wake. We have paid special attention to the wake of Europa, in order to be able to make comparisons with the Galileo's E4 flyby observations, as well as other model calculations. The calculated escape flux of a O2+ down the tail was found to be about 5.6 x 10(exp 25) s(sup -1).

Liu, Yifan↗

NASA NTRS2002

Molecular Line and Continuum Opacities for Modeling of Extrasolar Giant Planet and Cool Stellar Atmospheres

The molecular line and continuum opacities are investigated in the atmospheres of cool stars and Extrasolar Giant Planets (EGPs). Using a combination of ab inito and experimentally derived potential curves and dipole transition moments, accurate data have been calculated for rovibrationally-resolved oscillator strengths and photodissociation cross sections in the B' (sup 2)Sigma+ (left arrow) X (sup 2)Sigma+ and A (sup 2)Pi (left arrow) X (sup 2)Sigma+ band systems in MgH. We also report our progress on the study of the electronic structure of LiCl and FeH.

Weck, P. F.↗

NASA NTRS2004

THIS: A Next Generation Tuneable Heterodyne Infrared Spectrometer for SOFIA

A new infrared heterodyne instrument has been developed which allows the use of both tuneable diode lasers (TDL) and quantum cascade lasers (QCL) as local oscillators (LO). The current frequency tuning range of our system extends from 900 to 1100/cm depending on the availability of lasers but is planned to be extended to 600/cm soon. The IF-bandwidth is 1.4 GHz using an acousto-optical spectrometer (AOS). The frequency resolution and stability of the system is approximately 10(exp 7). Currently, mercury-cadmium-telluride (MCT) detectors are used as mixers while new devices like quantum-well-infrared-photodetectors (QWIP) and hot-electron-bolometers (HEB) are investigated. The IF-bandwidth can be extended to about 3 GHz by using a new broadband acousto-optical spectrometer presently under development. The instrument is fully transportable and can be attached to any infrared or optical telescope. The semiconductor laser is stabilized to a Fabry-Perot ring-resonator, which is also used as an efficient diplexer to superimpose the local-oscillator and the signal radiation. As a first step measurements of trace gases in Earth's atmosphere and non-LTE emission from Venus' atmosphere were carried out as well as observations of molecular features in sunspots. Further astronomical observations from ground-based telescopes and the airborne observatory SOFIA are planned for the future. Of particular interest are molecules without a permanent dipole moment like H2, CH4, C2H2 etc.

Sonnabend, Guido↗

NASA NTRS1996

Excess chemical potential of small solutes across water--membrane and water--hexane interfaces

The excess chemical potentials of five small, structurally related solutes, CH4, CH3F, CH2F2, CHF3, and CF4, across the water-glycerol 1-monooleate bilayer and water-hexane interfaces were calculated at 300, 310, and 340 K using the particle insertion method. The excess chemical potentials of nonpolar molecules (CH4 and CF4) decrease monotonically or nearly monotonically from water to a nonpolar phase. In contrast, for molecules that possess permanent dipole moments (CH3F, CH2F, and CHF3), the excess chemical potentials exhibit an interfacial minimum that arises from superposition of two monotonically and oppositely changing contributions: electrostatic and nonelectrostatic. The nonelectrostatic term, dominated by the reversible work of creating a cavity that accommodates the solute, decreases, whereas the electrostatic term increases across the interface from water to the membrane interior. In water, the dependence of this term on the dipole moment is accurately described by second order perturbation theory. To achieve the same accuracy at the interface, third order terms must also be included. In the interfacial region, the molecular structure of the solvent influences both the excess chemical potential and solute orientations. The excess chemical potential across the interface increases with temperature, but this effect is rather small. Our analysis indicates that a broad range of small, moderately polar molecules should be surface active at the water-membrane and water-oil interfaces. The biological and medical significance of this result, especially in relation to the mechanism of anesthetic action, is discussed.

NASA Center ARC↗

NASA NTRSDate not supplied

The Influence of Chemical Descriptors on the Reactivity of Potential Hypergolic Fuels With Hydrogen Peroxide

The state-of-the-art for storable hypergolic bipropellant systems is monomethylhydrazine (MMH) and mixed oxides of nitrogen (MON). While MMH and MON provide fast and highly reliable hypergolic ignition with excellent propulsive performance, they suffer from safety concerns impacting their production, cost, and supply to various test and launch facilities. In contrast, identifying and demonstrating low-toxicity fuels hypergolic with rocket grade hydrogen peroxide (H2O2) has been challenging with long ignition delay (IDT) and low propulsive performance affecting their deployment in flight systems. This work describes a preliminary observational study to assess the effects of molecular descriptors suspected to predict the reactivity and hypergolicity of compounds within the same chemical class (i.e., thioamide). The approach centered on evaluating functional groups, electrostatic potential, number of carbons, dipole moment, and adiabatic ionization energy. Thiourea is hypergolic with 89.2 wt.% H2O2 (minimum IDT of 21.9 ms) and was selected as a core fuel to study the reactivity of derived fuels with different functionalities. Additionally, the chemical properties were calculated with the Gaussian16 suite. The results showed that group substitution and generally increased number of carbons on thiourea increases IDT. It was observed that a more positively charged sulfur atom in the thioamide does not increase the reactivity towards H2O2. The dipole moment analysis revealed an overall trend of decreasing IDT due to increasing dipole moment. Finally, a lower adiabatic ionization energy related to increased IDTs for most cases. Additional chemical classes comprising a wider range of functionalities and electrophilic attributes are being investigated in on-going work.

Propellant↗

NASA NTRS1994

A Coupled-Cluster Study of the Molecular Structure, Vibrational Spectrum, and Relative Energies of the XCN and XNC (X=F, Cl) Isomers

The XCN and XNC (X=F, Cl) isomers have been investigated using the CCSD and CCSD(T) methods in conjunction with a TZ2P basis set. Equilibrium geometries, dipole moments, harmonic frequencies, IR intensities and relative energies have been evaluated. The CCSD(T) geometries and vibrational frequencies for the XCN isomers are in good agreement with the available experimental data. The CCSD(T) results for FCN and FNC are in good agreement with the CEPA calculations of Botshwina et al., with the exception of the energy difference, which the CEPA method underestimates by about 1.2 kcal/mol. FCN and CICN are shown to be lower in energy than the FNC and ClNC isomers by 69.511.0 and 42.711.0 kcal/mol (0 K), respectively.

Lee, Timothy J.↗

NASA NTRS1999

Absolute Rovibrational Intensities for the Chi(sup 1)Sigma(sup +) v=3 <-- 0 Band of (12)C(16)O Obtained with Kitt Peak and BOMEM FTS Instruments

This work was initiated to compare absolute line intensities retrieved with the Kitt Peak FTS (Fourier Transform Spectrometer) and Ames BOMEM FTS. Since thermal contaminations can be a problem using the BOMEM instrument if proper precautions are not taken it was thought that measurements done at 6300 per cm would more easily result in satisfactory intercomparisons. Very recent measurements of the CO 3 <-- 0 band fine intensities confirms results reported here that the intensities listed in HITRAN (High Resolution Molecular Absorption Database) for this band are on the order of six to seven percent too low. All of the infrared intensities in the current HITRAN tabulation are based on the electric dipole moment function reported fifteen years ago. The latter in turn was partly based on intensities for the 3 <-- 0 band reported thirty years ago. We have, therefore, redetermined the electric dipole moment function of ground electronic state CO.

Chackerian, Charles, Jr.↗

NASA NTRS1986

The HD/H2 ratio in the atmosphere of Uranus

High resolution spectra of HD and H2 were brought together to derive the D/H ratio for Uranus. The deuterium concentration in the dominant molecular hydrogen phase is least susceptible to the effects of isotope fractionation in the planetary atmosphere, and the determination of relative abundances of HD and H2 is unambiguous due to nearness and relative weakness of the chosen spectral lines. The HD 5-0 R(0) and R(1) dipole lines and the H2 4-0 S(0), S(1), and S(2) quadrupole lines were obtained with a PEPSIOS instrument at the Palomar 5-meter telescope. The H2 spectra, which resolve the asymmetric line profiles resulting from pressure shifts in the deep stratified Uranus atmosphere, unambiguously define the line-of-sight hydrogen abundance for comparison with the HD spectra. The 5-0 band of HD was chosen to minimize interference from blended CH4 lines. However, weak interfering lines were found in the 5-0 bands from Uranus as well, and some uncertainties remain regarding the intrinsic line strengths in molecular hydrogen, complicating the analysis of the HD/H2 data. Nevertheless, it is established that the D/H ratio in the atmosphere of Uranus is smaller than the Jovian value, and is significantly smaller than recent theoretical predictions for Uranus based on estimates of isotope fractionation in the pre-planetary solar nebulae.

Trauger, J. T.↗

NASA NTRS1966

Long-range /retarded/ intermolecular forces.

Retarded intermolecular forces, discussing Casimir and Polder retarded dipole-dipole energy of interaction between two ground state atoms in terms of trigonometric integrals

ENERGY EXCHANGE↗

NASA NTRS1980

Computational study of alkali-metal-noble gas collisions in the presence of nonresonant lasers - Na + Xe + h/2/pi/omega sub 1 + h/2/pi/omega sub 2 system

The collision of Na with Xe in the presence of both the rhodamine-110 dye laser and the Nd-glass laser is investigated within a quantum-mechanical close-coupled formalism, utilizing ab initio potential curves and transition dipole matrix elements. Both one- and two-photon processes are investigated; the Na + Xe system is not asymptotically resonant with the radiation fields, so that these processes can only occur in the molecular collision region. The one-photon processes are found to have measurable cross sections at relatively low intensities; even the two-photon process has a significant section for field intensities as low as 10 MW/sq cm.

Devries, P. L.↗