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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
NASA NTRS1983

The magnetosphere of Uranus - Plasma sources, convection, and field configuration

It is suggested by qualitative considerations based on analogy with earth, Jupiter, and Saturn that the magnetosphere of Uranus may lack a plasma source able to produce significant internal currents, internal convection, and associated effects. A class of approximately self-consistent quantitative magnetohydrostatic equilibrium configurations for the case of a pole-on magnetosphere with variable plasma parameters is presently constructed in order to test this hypothesis by means of forthcoming Voyager measurements. The configurations that can be computed for the geometries of the magnetic field and of the tail current sheet, for a given distribution of plasma pressure, have a single, funnel-shaped polar cusp pointing into the solar wind and a cylindrical tail plasma sheet whose currents close within the tail, rather than on the tail magnetopause. Interconnection of interplanetary and magnetospheric fields yields a highly asymmetric tail-field configuration.

Voigt, G.-H.↗
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.↗
NASA NTRSDate not supplied

Experimental and Computational Investigation of Valve Motion in a Resonant Pulse Combustor

The motion of a passive reed-type valve and a poppet-style valve operating in a small scale, liquid-fueled pulse combustor is investigated experimentally. Valve position and combustion chamber pressure are simultaneously measured using an in-house fabricated optical position probe. The reed valve configuration is found to operate in a self-aspirated mode, generating significant pressure gain. The poppet valve configuration cannot operate without forced air, and does not generate pressure gain. Both type valves are tested in combustors of multiple lengths. Close examination of the respective valve motions indicate that the reed valve is highly non-linear, with unique attributes that appear essential for self-aspiration. Dynamic models for the motion of each valve are implemented in a computational fluid dynamic (CFD) simulation of the pulse combustor in order to assess if this unique valve motion is critical to successful operation. The results show that it is. The implications of these results are discussed. The need for active actuation with feedback control, rather than passive valve actuation is highlighted as a critical technology for practical resonant pulse combustors.

Combustion↗
NASA NTRSDate not supplied

Experimental and Computational Investigation of Valve Motion in a Resonant Pulse Combustor

The motion of a passive reed-type valve and a poppet-style valve operating in a small scale, liquid-fueled pulse combustor is investigated experimentally. Valve position and combustion chamber pressure are simultaneously measured using an in-house fabricated optical position probe. The reed valve configuration is found to operate in a self-aspirated mode, generating significant pressure gain. The poppet valve configuration cannot operate without forced air, and does not generate pressure gain. Both type valves are tested in combustors of multiple lengths. Close examination of the respective valve motions indicate that the reed valve is highly non-linear, with unique attributes that appear essential for self-aspiration. Dynamic models for the motion of each valve are implemented in a computational fluid dynamic (CFD) simulation of the pulse combustor in order to assess if this unique valve motion is critical to successful operation. The results show that it is. The implications of these results are discussed. The need for active actuation with feedback control, rather than passive valve actuation is highlighted as a critical technology for practical resonant pulse combustors.

Combustion↗
NASA NTRS1992

Radial expansion of an ideal MHD configuration and the temporal development of the magnetic field

We study the free radial expansion of a 3-component magnetic configuration. The emphasis of this paper is on the behavior of a field undergoing non-self-similar expansion. Comparing our results with the evolution of a magnetic configuration expanding self-similarly, we find that self-similar expansion appears as the asymptotic limit (with time) of the general case. Using a model field we show that a non-self-similar velocity profile need not have a strict monotonic decrease with time.

Farrugia, C. J.↗
NASA NTRS1976

Theoretical study of self-balancing missiles

A theoretical study based on linear theory is presented for two types of 'self-balancing' missiles, designed to accelerate vertically or laterally without pitching or yawing. One type of missile had a variable-incidence wing and the other type had wing flaps to provide acceleration. The main objective of this investigation is to compare the maximum available acceleration for these self-balancing missiles with that of conventional pitching-type missiles. Ten different configurations were considered. The results indicate that self-balancing missiles with either variable wing incidence or wing flaps are feasible, but that the maximum available acceleration for these missiles is less than for a conventional pitching-type missile having the same wing and tail surfaces.

Hopkins, E. J.↗
DOE OSTI2024

Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe–2S] Systems: A Benchmark Study of the [Fe 2 S 2 (SCH 3 ) 4 ] 2–,3–,4– , [Fe 2 S 2 (SCys) 4 ] 2– , [Fe 2 S 2 (S- p -tol) 4 ] 2– , and [Fe 2 S 2 (S- o -xyl) 4 ] 2– Complexes

Iron–sulfur clusters are crucial for biological electron transport and catalysis. Obtaining accurate geometries, energetics, manifolds of their excited electronic states, and reduction energies is important to understand their role in these processes. Here, using a [2Fe–2S] model complex with Fe II and Fe III oxidation states, which leads to different charges, i.e., [Fe 2 S 2 (SMe) 4 ] 2–,3–,4– , we benchmarked a variety of computational methodologies ranging from density functional theory (DFT) to post-Hartree–Fock methods, including complete active space self-consistent field (CASSCF), multireference configuration interaction, the second-order N-electron valence state perturbation theory (NEVPT2), and the linearized integrand approximation of adiabatic connection (AC0) approaches. Additionally, we studied three experimentally well-characterized complexes, [Fe 2 S 2 (SCys) 4 ] 2– , [Fe 2 S 2 (S-o-tol) 4 ] 2– , and [Fe 2 S 2 (S-o-xyl) 4 ] 2– , via DFT methods. We conclude that the dynamic electron correlation is important for accurately predicting the geometry of these complexes. Broken symmetry (BS) DFT correctly predicts experimental geometries of low-spin multiplicity, while CASSCF does not. However, BS-DFT significantly overestimates the difference between the low- and high-spin electronic states for a given oxidation state. At the same time, CASSCF underestimates it but provides relative energies closer to the reference NEVPT2 results. Finally, AC0 provides energetics of NEVPT2 quality with the additional advantage of being able to use large CASSCF sizes. NEVPT2 gives the best estimates of the Fe III /Fe III → Fe II /Fe III (4.27 eV) and Fe II /F III → Fe II /F II (7.72 eV) reduction energies. The results provide insight into the electronic structure of these complexes and assist in the understanding of their physical properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1977

MCSCF + Cl wavefunctions and properties of the X2-Pi and A2-Pi states of ClO

A multiconfiguration, self-consistent field plus configuration-interaction calculation has been performed on the X2-Pi and A2-Pi electronic states of ClO. The values of certain molecular properties computed from the wavefunctions agree well with those from experiment. The sum of the squares of the computed electronic transition moments between the X2-Pi and A2-Pi states at 3.07 bohr is 1.75 a.u., which corresponds to the experimental result of 1.58 plus or minus 0.20 a.u. The computed ground state dipole moment at the experimental equilibrium separation is 1.232 D, which compares well with two experimental results of 1.18 plus or minus 0.12 and 1.239 plus or minus 0.010 D. The value of the computed dissociation energy is 2.75 eV, which agrees well with the experimental value of 2.803 plus or minus 0.001 eV.

Arnold, J. O.↗
NASA NTRS1977

A low-cost system for reception and processing of line-scan data from LANDSAT and other sources

A low-cost transportable earth resources ground station was built in Canada and installed to operational status at Shoe Cove, Newfoundland. The system concepts developed for this station provide timely availability of data in both photographic and digital form. The system was designed with several objectives in mind: (1) to provide a system which could receive, store and process line-scan image data from a wide variety of satellites, most especially the LANDSAT and NOAA (VHRR) series, as well as aircraft scanner data, and data from future remote sensing and meteorological satellites; (2) the system has been designed to be operated by a small staff and to produce black and white images and computer-compatible tapes (CCT's) of all relevant data; (3) the system is compact in its physical design so that it is possible to configure it as a self-contained ground station, housed in a 3 x 12 meter trailer; (4) the system is designed to process all data at real-time rates or better and is designed in a modular fashion so that it can be easily upgraded to do further processing of the data, and/or to handle new satellites and sensors.

Sloan, D. S.↗
NASA NTRS1978

A theoretical study of the electronic transition moment for the C2 Swan band system

Large-scale self-consistent-field plus configuration-interaction calculations have been performed for the a 3Pi u and d 3Pi g states of C2. The theoretical potential curves are in good agreement with those found by a Klein-Dunham analysis of measured molecular constants in terms of shape and excitation energy. The sum of the squares of the theoretical transition moments between the states at 2.44 bohr is 4.12 a.u. which agrees with the results of shock tube measurements. The variation in the sum of the squares of the theoretical moments with internuclear separation agrees with the values of Danylewych and Nicholls (1974). Based on the data for C2 and mother molecules, it is suggested that CI calculations using near Hartree-Fock quality Slater basis sets produce highly reliable transition moments.

Arnold, J. O.↗
NASA NTRS1978

On the electronic structure of the 2 1A1 state of methylene

The electronic structure of the 2 1A1 state of methylene is studied using multiconfiguration self-consistent-field and extended configuration interaction wavefunctions, as a prelude to a detailed investigation of the role of excited states in the chemistry of carbenes. Using selected one-electron properties as a guide, correlated wavefunctions obtained by different approaches are compared for the purpose of establishing qualitative differences between 1 1A1 and 2 1A1 states.

Bauschlicher, C. W., Jr.↗
NASA NTRS1979

SCF and CI calculations of the dipole moment function of ozone

The constant and linear terms in a Taylor series expansion of the dipole moment function of the ground state of ozone are calculated with Cartesian Gaussian basis sets ranging in quality from minimal to double zeta plus polarization. Results are presented at both the self-consistent field and configuration-interaction levels. Although the algebraic signs of the linear dipole moment derivatives are all established to be positive, the absolute magnitudes of these quantities, as well as the infrared intensities calculated from them, vary considerably with the level of theory.

Curtiss, L. A.↗
NASA NTRS1981

Theoretical calculation of low-lying states of NaAr and NaXe

Potential curves as well as dipole moments and linking transition moments are calculated for the ground X 2 Sigma + and low lying excited A 2 Pi, B 2 Sigma +, C 2 Sigma +, (4) 2 Sigma +, (2) 2 Pi and (1) 2 Delta states of NaAr and NaXe. Calculations are performed using a self-consistent field plus configuration-interaction procedure with the core electrons replaced by an ab initio effective core potential. The potential curves obtained are found to be considerably less repulsive than the semiempirical curves of Pascale and Vandeplanque (1974) and to agree well with existing experimental data, although the binding energies of those states having potential minima due to van der Waals interactions are underestimated. Emission bands are also calculated for the X 2 Sigma + - C 2 Sigma + excimer transitions of NaAr and NaXe using the calculated transition moments and potential curves, and shown to agree well with experiment on the short-wavelength side of the maximum.

Laskowski, B. C.↗
NASA NTRS1982

An analytical investigation of the free-tip rotor for helicopters

A rotor configuration called the free-tip rotor was analytically investigated for its potential to improve helicopter forward-flight performance characteristics. This rotor differs from a conventional rotor only in the blade tip region. In this configuration, the tip is self-adjusting in pitch with respect to the rest of the blade, in accordance with a moment balance about its pitch axis. With this self-adjusting capability, the resulting pitch motion generates a more uniform airload distribution around the azimuth. Computer math models were used to compare performance characteristics of the free tip rotor with those of a conventional rotor operation at flight speeds from 130 to 160 knots. The results of this analysis indicate that the free-tip rotor improves cruise lift-drag ratio by at least 22%.

Stroub, R. H.↗
NASA NTRS1982

Theoretical study of IR band intensities and electronic transition moments for the beta and delta systems of NO

The variation of the electronic transition moment with internuclear separation has been calculated for the beta and delta systems of NO. Theoretical band intensities for the fundamental and first two overtones have also been calculated for the ground state. The results are based on the self-consistent-field plus configuration-interaction technique, and they are compared with the existing experimental data. Theoretical potential-energy curves and the spectroscopic constants for the X-squared Pi, B-squared Pi, and C-squared Pi electronic states of NO are also reported.

Cooper, D. M.↗
NASA NTRS1989

Theoretical investigations of the structures and binding energies of Be(sub n) and Mg(sub n) (n = 3-5) clusters

Researchers determined the equilibrium geometries and binding energies of Be and Mg trimers, tetramers and pentamers using single and double excitation coupled cluster (CCSD) and complete active space self-consistent-field (CASSCF) multireference configuration interaction (MRCI) wave functions in conjunction with extended atomic basis sets. Best estimates of the cluster binding energies are 24, 83 and 110 kcal/mole for Be3, Be4 and Be5; and 9, 31 and 41 kcal/mole for Mg3, Mg4 and Mg5, respectively. A comparison of the MRCI and CCSD results shows that even the best single-reference approach (limited to single and double excitations) is not capable of quantitative accuracy in determining the binding energies of Be and Mg clusters.

Lee, Timothy J.↗