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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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NASA NTRS1991

Use of scaled external correlation, a double many-body expansion, and variational transition state theory to calibrate a potential energy surface for FH2

New ab initio results and a double many-body expansion formalism have been used to parameterize a new FH2 potential energy surface with improved properties near the saddle point and in the region of long-range attraction. The functional form of the new surface includes dispersion forces by a double many-body expansion. Stationary point properties for the new surface are calculated along with the product-valley barrier maxima of vibrationally adiabatic potential curves for F + H2 - HF(nu-prime = 3) + H, F + HD - HF(nu-prime = 3) + D, and F + D2 - DF(nu-prime = 4) + D. The new surface should prove useful for studying the effect on dynamics of a low, early barrier with a wide, flat bend potential.

Lynch, Gillian C.↗

NASA NTRS2002

Gas-Phase Reaction Pathways and Rate Coefficients for the Dichlorosilane-Hydrogen and Trichlorosilane-Hydrogen Systems

As part of NASA Ames Research Center's Integrated Process Team on Device/Process Modeling and Nanotechnology our goal is to create/contribute to a gas-phase chemical database for use in modeling microelectronics devices. In particular, we use ab initio methods to determine chemical reaction pathways and to evaluate reaction rate coefficients. Our initial studies concern reactions involved in the dichlorosilane-hydrogen (SiCl2H2--H2) and trichlorosilane-hydrogen (SiCl2H-H2) systems. Reactant, saddle point (transition state), and product geometries and their vibrational harmonic frequencies are determined using the complete-active-space self-consistent-field (CASSCF) electronic structure method with the correlation consistent polarized valence double-zeta basis set (cc-pVDZ). Reaction pathways are constructed by following the imaginary frequency mode of the saddle point to both the reactant and product. Accurate energetics are determined using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations (CCSD(T)) extrapolated to the complete basis set limit. Using the data from the electronic structure calculations, reaction rate coefficients are obtained using conventional and variational transition state and RRKM theories.

Dateo, Christopher E.↗

NASA NTRS1989

Transition flight experiments on a swept wing with suction

Flight boundary-layer transition experiments were conducted on a 30-degree swept wing with a perforated leading-edge suction panel. The transition location on the panel was changed by systematically varying the location and amount of suction. Transition from laminar to turbulent flow was due to leading-edge turbulence contamination or crossflow disturbance growth and/or Tollmien-Schlichting disturbance growth, depending on flight condition and suction variation. Amplification factor correlations with transition location were made for various suction configurations using a state-of-the-art linear stability theory which accounts for body and streamline curvature and compressibility.

Maddalon, D. V.↗

NASA NTRS1989

Transition Flight Experiments on a Swept Wing with Suction

Flight boundary-layer transition experiments were conducted on a 30 degree swept wing with a perforated leading-edge suction panel. The transition location on the panel was changed by systematically varying the location and amount of suction. Transition from laminar to turbulent flow was due to leading-edge turbulence contamination or crossflow disturbance growth and/or Tollmien-Schlichting disturbance growth, depending on flight condition and suction variation. Amplification factor correlations with transition location were made for various suction configurations using a state-of-the-art linear stability theory which accounts for body and streamline curvature and compressibility.

Maddalon, D. V.↗

NASA NTRS1967

On the theory of field emission in superconductors

Electron tunneling through potential barriers - variation of field current and energy distribution of emitted electrons upon metal transition to superconducting state

CURRENT DISTRIBUTION↗

NASA NTRS1975

Lattice model theory of the equation of state covering the gas, liquid, and solid phases

The three stable states of matter and the corresponding phase transitions were obtained with a single model. Patterned after Lennard-Jones and Devonshires's theory, a simple cubic lattice model containing two fcc sublattices (alpha and beta) is adopted. The interatomic potential is taken to be the Lennard-Jones (6-12) potential. Employing the cluster variation method, the Weiss and the pair approximations on the lattice gas failed to give the correct phase diagrams. Hybrid approximations were devised to describe the lattice term in the free energy. A lattice vibration term corresponding to a free volume correction is included semi-phenomenologically. The combinations of the lattice part and the free volume part yield the three states and the proper phase diagrams. To determine the coexistence regions, the equalities of the pressure and Gibbs free energy per molecule of the coexisting phases were utilized. The ordered branch of the free energy gives rise to the solid phase while the disordered branch yields the gas and liquid phases. It is observed that the triple point and the critical point quantities, the phase diagrams and the coexistence regions plotted are in good agreement with the experimental values and graphs for argon.

Bonavito, N. L.↗

NASA NTRS2021

Transition Analysis for Isolated Trips on BOLT-II Wind-Tunnel and Flight Configuration

The BOLT-II configuration designed for an upcoming flight experiment exemplifies the complexities of hypersonic boundary layer transition in the presence of multiple and potentially interacting instability mechanisms. The present paper is related to the NASA-led roughness experiment on the secondary side of the BOLT-II configuration. First, computations are performed to aid mean-flow based correlations for the transition measurements acquired during an experimental campaign in the Ludwieg Tube facility at the United States Air Force Academy. To that end, both laminar and turbulent flow computations are performed for selected conditions of the experiment with a 1:3 scale model of the slightly shorter BOLT configuration. The variation in well-known correlation parameters for transition due to isolated roughness elements with respect to element position, height, and flow Reynolds number is delineated. Furthermore, the wake instability theory is used to examine the amplification of unstable disturbances behind the centerline trip at the design conditions of the BOLT-II flight experiment and for its dynamically scaled version on the 1:3 scale model of the wind tunnel experiment. To our knowledge, this study represents the first analysis of the wake instabilities in the presence of a prominent entropy layer outside the boundary layer. At the nominal flight design condition of Re ∞ ) = 5.44 and Re ∞ = 2.5 x 10 6 /m, a diamond planform (“pizza-box”) trip with k/δ = 0.70 and planform-halfwidth-to-height ratio of b/k = 3.0 at X/L = 0.254 induces a strong distortion of the boundary-layer flow in the vicinity of the symmetry plane, such that the wake structure includes a centerline streak produced by the flow retardation behind the trip along with multiple additional, prominent vorticity structures representing the necklace vortex system. Stability results reveal that each of these streaks can support a strong amplification of wake instabilities within a frequency band of 95 kHz–255 kHz, with a peak N-factor of greater than 15 beyond X/L ≈ 0.42. The dynamically scaled wind tunnel configuration with Re ∞ = 20.25 x 10 6 /m is also found to support N > 15 at similar axial stations.

BOLT↗

NASA NTRS1971

Radioactive transitions in the helium isoelectronic sequence

The principles of the atomic spectrum theory are used to quantitatively analyze radiation transitions in two-electron helium-like atomic systems. Quantum theoretical methods, describing absorption and emission of a single photon in a radiative transition between two stationary states of an atomic system, reproduced the energy level diagram for the low lying states of helium. Reliable values are obtained from accurate variationally determined two-electron nonrelativistic wave functions for radiative transition probabilities of 2 3p states in the helium isoelectric sequence, and for the 2 1s and 2 3s1 states of the helium sequence.

Dalgarno, A.↗

NASA NTRS1996

Coupled Structural, Thermal, Phase-change and Electromagnetic Analysis for Superconductors, Volume 2

Described are the theoretical development and computer implementation of reliable and efficient methods for the analysis of coupled mechanical problems that involve the interaction of mechanical, thermal, phase-change and electromag subproblems. The focus application has been the modeling of superconductivity and associated quantum-state phase change phenomena. In support of this objective the work has addressed the following issues: (1) development of variational principles for finite elements, (2) finite element modeling of the electromagnetic problem, (3) coupling of thermel and mechanical effects, and (4) computer implementation and solution of the superconductivity transition problem. The main accomplishments have been: (1) the development of the theory of parametrized and gauged variational principles, (2) the application of those principled to the construction of electromagnetic, thermal and mechanical finite elements, and (3) the coupling of electromagnetic finite elements with thermal and superconducting effects, and (4) the first detailed finite element simulations of bulk superconductors, in particular the Meissner effect and the nature of the normal conducting boundary layer. The theoretical development is described in two volumes. Volume 1 describes mostly formulation specific problems. Volume 2 describes generalization of those formulations.

Felippa, C. A.↗

NASA NTRS1996

Coupled Structural, Thermal, Phase-Change and Electromagnetic Analysis for Superconductors

Described are the theoretical development and computer implementation of reliable and efficient methods for the analysis of coupled mechanical problems that involve the interaction of mechanical, thermal, phase-change and electromagnetic subproblems. The focus application has been the modeling of superconductivity and associated quantum-state phase-change phenomena. In support of this objective the work has addressed the following issues: (1) development of variational principles for finite elements, (2) finite element modeling of the electromagnetic problem, (3) coupling of thermal and mechanical effects, and (4) computer implementation and solution of the superconductivity transition problem. The main accomplishments have been: (1) the development of the theory of parametrized and gauged variational principles, (2) the application of those principled to the construction of electromagnetic, thermal and mechanical finite elements, and (3) the coupling of electromagnetic finite elements with thermal and superconducting effects, and (4) the first detailed finite element simulations of bulk superconductors, in particular the Meissner effect and the nature of the normal conducting boundary layer. The theoretical development is described in two volumes. This volume, Volume 1, describes mostly formulations for specific problems. Volume 2 describes generalization of those formulations.

Felippa, C. A.↗

NASA NTRS2021

Transition Analysis for Isolated Trips on BOLT-II Wind-Tunnel and Flight Configuration

BOLT↗

NASA NTRS1993

Coupled structural, thermal, phase-change and electromagnetic analysis for superconductors, volume 1

This research program has dealt with the theoretical development and computer implementation of reliable and efficient methods for the analysis of coupled mechanical problems that involve the interaction of mechanical, thermal, phase-change and electromagnetic subproblems. The focus application has been the modeling of superconductivity and associated quantum-state phase-change phenomena. In support of this objective the work has addressed the following issues: (1) development of variational principles for finite elements; (2) finite element modeling of the electromagnetic problem; (3) coupling of thermal and mechanical effects; and (4) computer implementation and solution of the superconductivity transition problem. The research was carried out over the period September 1988 through March 1993. The main accomplishments have been: (1) the development of the theory of parametrized and gauged variational principles; (2) the application of those principled to the construction of electromagnetic, thermal and mechanical finite elements; and (3) the coupling of electromagnetic finite elements with thermal and superconducting effects; and (4) the first detailed finite element simulations of bulk superconductors, in particular the Meissner effect and the nature of the normal conducting boundary layer. The grant has fully supported the thesis work of one doctoral student (James Schuler, who started on January 1989 and completed on January 1993), and partly supported another thesis (Carmelo Militello, who started graduate work on January 1988 completing on August 1991). Twenty-three publications have acknowledged full or part support from this grant, with 16 having appeared in archival journals and 3 in edited books or proceedings.

Felippa, Carlos A.↗

NASA NTRS1980

Status of linear boundary-layer stability and the e to the nth method, with emphasis on swept-wing applications

The-state-of-the-art for the application of linear stability theory and the e to the nth power method for transition prediction and laminar flow control design are summarized, with analyses of previously published low disturbance, swept wing data presented. For any set of transition data with similar stream distrubance levels and spectra, the e to the nth power method for estimating the beginning of transition works reasonably well; however, the value of n can vary significantly, depending upon variations in disturbance field or receptivity. Where disturbance levels are high, the values of n are appreciably below the usual average value of 9 to 10 obtained for relatively low disturbance levels. It is recommended that the design of laminar flow control systems be based on conservative estimates of n and that, in considering the values of n obtained from different analytical approaches or investigations, the designer explore the various assumptions which entered into the analyses.

Hefner, J. N.↗

NASA NTRS1993

Plasma-screening effects on the electron-impact excitation of hydrogenic ions in dense plasmas

Plasma-screening effects are investigated on electron-impact excitation of hydrogenic ions in dense plasmas. Scaled cross sections Z(exp 4) sigma for 1s yields 2s and 1s yields 2p are obtained for a Debye-Hueckel model of the screened Coulomb interaction. Ground and excited bound wave functions are modified in the screened Coulomb potential (Debye-Hueckel model) using the Ritz variation method. The resulting atomic wave functions and their eigenenergies agree well with the numerical and high-order perturbation theory calculations for the interesting domain of the Debye length not less than 10. The Born approximation is used to describe the continuum states of the projectile electron. Plasma screening effects on the atomic electrons cannot be neglected in the high-density cases. Including these effects, the cross sections are appreciably increased for 1s yields 2s transitions and decreased for 1s yields 2p transitions.

Jung, Young-Dae↗

NASA NTRS1987

Thermosolutal convection during directional solidification. II - Flow transitions

The influence of thermosolutal convection on solute segregation in crystals grown by vertical directional solidification of binary metallic alloys or semiconductors is studied. Finite differences are used in a two-dimensional time-dependent model which assumes a planar crystal-melt interface to obtain numerical results. It is assumed that the configuration is periodic in the horizontal direction. Consideration is given to the possibility of multiple flow states sharing the same period. The results are represented in bifurcation diagrams of the nonlinear states associated with the critical points of linear theory. Variations of the solutal Rayleigh number can lead to the occurrence of multiple steady states, time-periodic states, and quasi-periodic states. This case is compared to that of thermosolutal convection with linear vertical gradients and stress-free boundaries.

Mcfadden, G. B.↗

NASA NTRS2016

Computing Highly Accurate Spectroscopic Line Lists for Characterization of Planetary Atmospheres: CO2 and SO2 Line Lists Needed for Modeling Venus

Over the last decade, it has become apparent that the most effective approach for determining highly accurate rotational and rovibrational line lists for molecules of interest in planetary atmospheres and other astrophysical environments is through a combination of highresolution laboratory experiments coupled with state-of-the art ab initio quantum chemistry methods. The approach involves computing the most accurate potential energy surface (PES) possible using state-of-the art electronic structure methods, followed by computing rotational and rovibrational energy levels using an exact variational method to solve the nuclear Schrödinger equation. Then, reliable experimental data from high-resolution experiments is used to refine the ab initio PES in order to improve the accuracy of the computed energy levels and transition energies. From the refinement step, we have been able to achieve an accuracy of approximately 0.015 cm-1 for rovibrational transition energies, and even better for purely rotational transitions. This combined "experiment / theory" approach allows for determination of essentially a complete line list, with hundreds of millions of transitions, and having the transition energies and intensities be highly accurate. Our group has successfully applied this approach to determine highly accurate line lists for NH3, CO2 and isotopologues, and SO2 and isotopologues. Here I will report our latest results for CO2 and SO2 including all isotopologues. Comparisons to the available data in HITRAN2012 and other available databases will be shown, though we note that our line lists for SO2 are significantly more complete than any other databases. Since it is important to span a large temperature range in order to model the spectral signature of Venus as well as exoplanets, we will demonstrate how the spectra change on going from low temperatures (100 K) to higher temperatures (500 K to 1500 K).

potential energy surface (PES)5405 PLANETARY SCIEN↗

NASA NTRS1977

Molecular cluster theory of CO chemisorption on a nickel /100/ surface

Self-consistent Hartree-Fock-Slater molecular cluster models for the chemisorption of carbon monoxide on a (100) transition metal surface are presented. Energy levels and charge distribution for the CO:Ni5 cluster in C sub 4v symmetry are obtained, and the variation of binding energies with height of the CO molecule above the surface of nickel is studied in detail. Comparison is made with experimental binding energy spectra and with the multiple-scattering results of Batra and Bagus. The redistribution in energy of free-atom valence levels is studied by means of local-densities-of-states diagrams.

Ellis, D. E.↗

NASA NTRS1987

A model El Nino-Southern Oscillation

A coupled atmosphere-ocean model is developed and used to study the ENSO (El Nino/Southern Oscillation) phenomenon. With no anomalous external forcing, the coupled model reproduces certain key features of the observed phenomenon, including the recurrence of warm events at irregular intervals with a preference for three to four years. It is shown that the mean sea surface temperature, wind and ocean current fields determine the characteristic spatial structure of ENSO anomalies. The tendency for phase-locking of anomalies is explained in terms of a variation in coupling strength associated with the annual cycle in the mean fields. Sensitivity studies reveal that both the amplitude and the time scale of the oscillation are sensitive to several parameters that affect the strength of the atmosphere-ocean coupling. Stronger coupling implies larger oscillations with a longer timescale. A critical element of the model oscillation is the variability in the equatorial heat content of the upper ocean. Equatorial heat content increases prior to warm events and decreases sharply during the events. A theory for this variability and the associated transitions between non-El Nino and El Nino states is presented. Implications of the model results for the prediction of El Nino events are discussed.

Zebiak, Stephen E.↗