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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS1996

Ab initio Potential-Energy Surfaces and Electron-Spin-Exchange Cross Sections for H-O2 Interactions

Accurate quartet- and doublet-state potential-energy surfaces for the interaction of a hydrogen atom and an oxygen molecule in their ground states have been determined from an ab initio calculation using large-basis sets and the internally contracted multireference configuration interaction method. These potential surfaces have been used to calculate the H-O2 electron-spin-exchange cross section; the square root of the cross section (in a(sub 0)), not taking into account inelastic effects, can be obtained approximately from the expressions 2.390E(sup -1/6) and 5.266-0.708 log10(E) at low and high collision energies E (in E(sub h)), respectively. These functional forms, as well as the oscillatory structure of the cross section found at high energies, are expected from the nature of the interaction energy. The mean cross section (the cross section averaged over a Maxwellian velocity distribution) agrees reasonably well with the results of measurements.

Stallcop, James R.↗
NASA NTRS1985

System technology analysis of aeroassisted orbital transfer vehicles: Moderate lift/drag (0.75-1.5), Volume 1B, part 2, study results

A complete compilation of the results from Phase 2 of a study to identify and prioritize the technology payoffs of representative space based mid lift/drag ratio (L/D) aeroassisted orbit transfer vehicles (AOTV) and the cryofueled propulsion subsystem - configuration interactions is presented. Several combinations of basing and launch vehicle options, staging scenarios, missions (delivery, servicing, or manned round trip), and target orbits were considered. Space basing of an AOTV opens up numerous configuration opportunities. The size can exceed the launch vehicle cargo bay envelope by resorting to orbital assembly and the AOTV weight can exceed the launch vehicle capability. With the absence of fully fueled tanks during a ground based launch much lighter gossamer type structures are possible that may result in performance gains. At the Space Station, payload rearranging or manifesting may prove attractive. Several major conclusions regarding aerothermodynamics, aerodynamics, payload manifesting, the propulsion subsystem, and systems issues are discussed.

Source record↗
NASA NTRS1993

Theoretical Study of the Electronic Spectra of a Polycyclic Aromatic Hydrocarbon, Naphthalene, and its Derivatives

In order to preselect possible candidates for the origin of diffuse interstellar bands observed, semiempirical quantum mechanical method INDO/S was applied to the optical spectra of neutral, cationic, and anionic states of naphthalene and its hydrogen abstraction and addition derivatives. Comparison with experiment shows that the spectra of naphthalene and its ions were reliably predicted. The configuration interaction calculations with single-electron excitations provided reasonable excited state wavefunctions compared to ab initio calculations that included higher excitations. The degree of similarity of the predicted spectra of the hydrogen abstraction and derivatives to those of naphthalene and ions depends largely on the similarity of the it electron configurations. For the hydrogen addition derivatives, very little resemblance of the predicted spectra to naphthalene was found because of the disruption of the aromatic conjugation system. The relevance of these calculations to astrophysical issues is discussed within the context of these polycyclic aromatic hydrocarbon models. Comparing the calculated electronic energies to the Diffuse Interstellar Bands (DIBs), a list of possible candidates of naphthalene derivatives is established which provides selected candidates for a definitive test through laboratory studies.

Du, Ping↗
NASA NTRS1993

Theoretical calculations on the electron absorption spectra of selected Polycyclic Aromatic Hydrocarbons (PAH) and derivatives

As a theoretical component of the joint effort with the laboratory of Dr. Lou Allamandola to search for potential candidates for interstellar organic carbon compound that are responsible for the visible diffuse interstellar absorption bands (DIB's), quantum mechanical calculations were performed on the electron absorption spectra of selected polycyclic aromatic hydrocarbons (PAH) and derivatives. In the completed project, 15 different species of naphthalene, its hydrogen abstraction and addition derivatives, and corresponding cations and anions were studied. Using semiempirical quantum mechanical method INDO/S, the ground electronic state of each species was evaluated with restricted Hartree-Fock scheme and limited configuration interaction. The lowest energy spin state for each species was used for electron absorption calculations. Results indicate that these calculations are accurate enough to reproduce the spectra of naphthalene cation and anion observed in neon matrix. The spectral pattern of the hydrogen abstraction and addition derivatives predicted based on these results indicate that the electron configuration of the pi orbitals of these species is the dominant determinant. A combined list of 19 absorptions calculated from 4500 A to 10,400 A were compiled and suggested as potential candidates that are relevant for the DIB's absorptions. Continued studies on pyrene and derivatives revealed the ground state symmetries and multiplicities of its neutral, anionic, and cationic species. Spectral calculations show that the cation (B(sub 3g)-2) and the anion (A(sub u)-2) are more likely to have low energy absorptions in the regions between 10 kK and 20 kK, similar to naphthalene. These absorptions, together with those to be determined from the hydrogen abstraction and addition derivatives of pyrene, can be used to provide additional candidates and suggest experimental work in the search for interstellar compounds that are responsible for DIB's.

Du, Ping↗
NASA NTRS1991

Studies of aerothermal loads generated in regions of shock/shock interaction in hypersonic flow

Experimental studies were conducted to examine the aerothermal characteristics of shock/shock/boundary layer interaction regions generated by single and multiple incident shocks. The presented experimental studies were conducted over a Mach number range from 6 to 19 for a range of Reynolds numbers to obtain both laminar and turbulent interaction regions. Detailed heat transfer and pressure measurements were made for a range of interaction types and incident shock strengths over a transverse cylinder, with emphasis on the 3 and 4 type interaction regions. The measurements were compared with the simple Edney, Keyes, and Hains models for a range of interaction configurations and freestream conditions. The complex flowfields and aerothermal loads generated by multiple-shock impingement, while not generating as large peak loads, provide important test cases for code prediction. The detailed heat transfer and pressure measurements proved a good basis for evaluating the accuracy of simple prediction methods and detailed numerical solutions for laminar and transitional regions or shock/shock interactions.

Holden, Michael S.↗
NASA NTRS1989

The dissociation energy of N2

The requirements for very accurate ab initio quantum chemical prediction of dissociation energies are examined using a detailed investigation of the nitrogen molecule. Although agreement with experiment to within 1 kcal/mol is not achieved even with the most elaborate multireference CI (configuration interaction) wave functions and largest basis sets currently feasible, it is possible to obtain agreement to within about 2 kcal/mol, or 1 percent of the dissociation energy. At this level it is necessary to account for core-valence correlation effects and to include up to h-type functions in the basis. The effect of i-type functions, the use of different reference configuration spaces, and basis set superposition error were also investigated. After discussing these results, the remaining sources of error in our best calculations are examined.

Almloef, Jan↗
NASA NTRS1989

The dissociation energy of N2

The requirements for very accurate ab initio quantum chemical prediction of dissociation energies are examined using a detailed investigation of the nitrogen molecule. Although agreement with experiment to within 1 kcal/mol is not achieved even with the most elaborate multireference CI (configuration interaction) wave functions and largest basis sets currently feasible, it is possible to obtain agreement to within about 2 kcal/mol, or 1 percent of the dissociation energy. At this level it is necessary to account for core-valence correlation effects and to include up to h-type functions in the basis. The effect of i-type functions, the use of different reference configuration spaces, and basis set superposition error were also investigated. After discussing these results, the remaining sources of error in our best calculations are examined.

Almlof, Jan↗
NASA NTRS1960

The Interactions Between Nitrogen and Oxygen Molecules

Lippincott's delta-function model for atomic interactions is analyzed, both physically and mathematically, and extended, by differentiation between K- and L-shell electrons and the introduction of a variable parameter in the expression for the delta-function strength, to cover homonuclear molecules more complex than hydrogen. In addition, modifications are made which allow treatments of diatomic, heteronuclear molecules. This theory, in conjunction with a reasonably extensive study of resonance, dispersion, and configuration interaction phenomena, as well as the use of simple quantum mechanical arguments, is then applied to the N2-N2, N2-O2, and O2-O2 interactions.

Meador, Willard E., Jr.↗
NASA NTRS1985

System technology analysis of aeroassisted orbital transfer vehicles. Moderate lift/drag (0.75-1.5): Volume 1A, part 2: Executive summary, phase 2

Significant achievements and activities of Phase 2 of a study to assess aeroassisted orbit transfer vehicle (AOTV) system technology are summarized. Phase 2 was directed towards identification and prioritization of technology payoffs of representative space based mid lift/drag ratio (L/D) AOTV's and the cryofueled propulsion subsystem - configuration interactions. Enhancing technology areas were identified which could provide substantial transport cost reduction. These include: (1) improved lifetime of storable propellant engines; (2) avionics weight reduction; (3) external thermal protection system weight reduction; (4) decrease of uncertainties in aerodynamic and aerothermodynamic performance; electrical power subsystem weight reduction due to incorporation of advanced materials; and (6) structural shell weight reduction. Results indicated that advanced aerothermodynamic methodology and aft end configuring may provide an enlarged allowable zone for engine nozzle protrusions into the separated flow region. Payload manifesting and non-hydrogen propellant manifesting at the space station is recommended.

Source record↗
NASA NTRS1996

On the Use of a Mixed Gaussian/Finite-Element Basis Set for the Calculation of Rydberg States

Configuration-interaction studies are reported for the Rydberg states of the helium atom using mixed Gaussian/finite-element (GTO/FE) one particle basis sets. Standard Gaussian valence basis sets are employed, like those, used extensively in quantum chemistry calculations. It is shown that the term values for high-lying Rydberg states of the helium atom can be obtained accurately (within 1 cm -1), even for a small GTO set, by augmenting the n-particle space with configurations, where orthonormalized interpolation polynomials are singly occupied.

Thuemmel, Helmar T.↗
NASA NTRS1987

Potential surfaces for O atom-polymer reactions

Ab initio quantum chemistry methods are used to study the energetics of interactions of O atoms with organic compounds. Polyethylene (CH2)n has been chosen as the model system to study the interactions of O(3P) and O(1D) atoms with polymers. In particular, H abstraction is investigated and polyethylene is represented by a C3 (propane) oligomeric model. The gradient method, as implemented in the GRADSCF package of programs, is used to determine the geometries and energies of products and reactants. The saddle point, barrier geometry is determined by minimizing the squares of the gradients of the potential with respect to the internal coordinates. To correctly describe the change in bonding during the reaction at least a two configuration MCSCF (multiconfiguration self consistent field) or GVB (generalized valence bond) wave function has to be used. Basis sets include standard Pople and Dunning sets, however, increased with polarization functions and diffuse p functions on both the C and O atoms. The latter is important due to the O(-) character of the wave function at the saddle point and products. Normal modes and vibrational energy levels are given for the reactants, saddle points and products. Finally, quantitative energetics are obtained by implementing a small CAS (complete active space) approach followed by limited configuration interaction (CI) calculations. Comparisons are made with available experimental data.

Laskowski, B. C.↗
NASA NTRS2002

Atomic Data and Spectral Line Intensities for Ne III

A number of satellites and rockets have been launched to observe radiation from the Sun and other astrophysical objects. Line radiation is emitted when the electron impact excited levels decay to the lower levels by photon emission. From this radiation, the physical parameters such as electron temperature and density of the astrophysical plasma, elemental abundance, and opacity can be inferred. Ne III lines have been observed in H II regions, Ne-rich filaments in supernovae, and planetary nebulae. The allowed line at 489.50 Angstroms due to the transition 2s(sup 2) 2p(sup 5) (sup 3) P2 (goes to) 2s(sup 2)2p(sup 4)(sup 3)P2 has been identified in the solar spectrum by Vernazza and Reeves using Skylab observations. Other Ne III lines in the solar EUV spectrum have been reported by Thomas and Neupert based on observations from the Solar EUV Rocket Telescope and Spectrograph (SERTS) instrument. Atomic data for Ne III have been calculated by using a set of programs developed at, University College, London. The Superstructure and Distorted Wave (DW) programs have been updated over the years. In the Superstructure program, configuration interaction can be taken into account and radial functions are calculated in a modified Thomas-Fermi-Amaldi potential. This is a statistical potential and depends on parameters lambda 1 which are determined by optimizing the weighted sum of term energies. They are found to be lambda(sub 0)=1.2467, lambda(sub 1)=1.1617, and lambda(sub 2)=1.0663. The relativistic corrections are included by using the Breit-Pauli Hamiltonian as a perturbation to the nonrelativistic Hamiltonian. The same potential is used to calculate reactance matrices in the DW approximation in LS coupling. Collision strengths in intermediate coupling are obtained by using term coupling coefficients obtained from the Superstructure program. In this calculation, the configurations used are 2s(sup 2)2p(sup 4), 2s2p(sup 5), 2s(sup 2)2p(sup 3)3s, 2s(sup 2)p(sup 3)3d giving rise to 57 fine-structure levels in intermediate coupling.

Bhatia, A. K.↗
NASA NTRS1968

Electronic wave functions for atoms. I.

Atomic wave functions determination by configuration interaction method, constructing Slater type orbitals into orthogonal set of smaller dimensions

Bunge, C. F.↗