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NASA NTRS2001

Theoretical Studies of Possible Synthetic Routes for the High Energy Density Material Td N4: Excited Electronic States

Vertical electronic excitation energies for single states have been computed for the high energy density material (HEDM) Td N4 in order to assess possible synthetic routes that originate from excited electronic states of N2 molecules. Several ab initio theoretical approaches have been used, including complete active space self-consistent field (CASSCF), state averaged CASSCF (SA-CASSCF), singles configuration interaction (CIS), CIS with second-order and third-order correlation corrections [CIS(D)) and CIS(3)], and linear response singles and doubles coupled-cluster (LRCCSD), which is the highest level of theory employed. Standard double zeta polarized (DZP) and triple zeta double polarized (TZ2P) one-particle basis sets were used. The CASSCF calculations are found to overestimate the excitation energies, while the SA-CASSCF approach rectifies this error to some extent, but not completely. The accuracy of the CIS calculations varied depending on the particular state, while the CIS(D), CIS(3), and LRCCSD results are in generally good agreement. Based on the LRCCSD calculations, the lowest six excited singlet states are 9.35(l(sup)T1), 10.01(l(sup)T2), 10.04(1(sup)A2), 10.07(1(sup)E), 10.12(2(sup)T1), and 10.42(2(sup)T2) eV above the ground state, respectively. Comparison of these excited state energies with the energies of possible excited states of N2+N2 fragments, leads us to propose that the most likely synthetic route for Td N4 involving this mechanism arises from combination of two bound quintet states of N2.

Lee, Timothy J.↗

NASA NTRS1996

On the Coupling Between a Supersonic Turbulent Boundary Layer and a Flexible Structure

A mathematical model and a computer code have been developed to fully couple the vibration of an aircraft fuselage panel to the surrounding flow field, turbulent boundary layer and acoustic fluid. The turbulent boundary layer model is derived using a triple decomposition of the flow variables and applying a conditional averaging to the resulting equations. Linearized panel and acoustic equations are used. Results from this model are in good agreement with existing experimental and numerical data. It is shown that in the supersonic regime, full coupling of the flexible panel leads to lower response and radiation from the panel. This is believed to be due to an increase in acoustic damping on the panel in this regime. Increasing the Mach number increases the acoustic damping, which is in agreement with earlier work.

Frendi, Abdelkader↗

NASA NTRS1993

On nonlinear Tollmien-Schlichting/vortex interaction in three-dimensional boundary layers

The instability of an incompressible three-dimensional boundary layer (that is, one with cross-flow) is considered theoretically and computationally in the context of vortex/wave interactions. Specifically the work centers on two low amplitude, lower-branch Tollmien-Schlichting waves which mutually interact to induce a weak longitudinal vortex flow; the vortex motion, in turn, gives rise to significant wave-modulation via wall-shear forcing. The characteristic Reynolds number is taken as a large parameter and, as a consequence, the waves' and the vortex motion are governed primarily by triple-deck theory. The nonlinear interaction is captured by a viscous partial-differential system for the vortex coupled with a pair of amplitude equations for each wave pressure. Three distinct possibilities were found to emerge for the nonlinear behavior of the flow solution downstream - an algebraic finite-distance singularity, far downstream saturation or far-downstream wave-decay (leaving pure vortex flow) - depending on the input conditions, the wave angles, and the size of the cross-flow.

Davis, Dominic A. R.↗

NASA NTRS1994

Influence of cross-flow on nonlinear Tollmien-Schlichting/vortex interaction

The transition of an incompressible three-dimensional boundary layer with strong cross-flow is considered theoretically and computationally in the context of vortex/wave interactions. Specifically the work centers on two lower-branch Tollmien-Schlichting waves which mutually interact nonlinearly to induce a longitudinal vortex flow. The vortex motion in turn gives rise to significant wave modulation via wall-shear forcing. The characteristic Reynolds number is large and, as a consequence, the waves' and the vortex motion are governed primarily by triple deck theory. The nonlinear interaction is captured by a viscous partial-differential system for the vortex coupled with a pair of amplitude equations for each wave pressure. Following analysis and computation over a wide range of parameters, three distinct responses are found to emerge in the nonlinear behavior of the flow solution downstream: an algebraic finite-distance singularity, far-downstream saturation or far-downstream wave decay leaving pure vortex flow. These depend on the input conditions, the wave angles and the size of the cross flow.

Davis, D. A. R.↗

NASA NTRS1994

Symmetry breaking in O4(+): An application of the Brueckner coupled-cluster method

A recent calculation of the antisymmetric stretch frequency for the rectangular structure of quartet O4(+) using the singles and doubles quadratic configuration interaction method with a perturbational estimate of connected triple excitations (QCISD(T)) method gave a value of 3710 cm(exp -1). This anomalous frequency is shown to be a consequence of symmetry breaking effects, which occur even though the QCISD(T) solution derived from a delocalized SCF reference function lies energetically well below the two localized (symmetry-broken) solutions at the equilibrium geometry. The symmetry breaking is almost eliminated at the CCSD level of theory, but the small remaining symmetry breaking effects are magnified at the CCSD(T) level of theory so that the antisymmetric stretch frequency is still significantly in error. The use of the Brueckner coupled cluster method, however, leads to a symmetrical solution which is free of symmetry breaking effects, with an antisymmetric stretch frequency of 1322 cm(exp -1), in good agreement with our earlier calculations using the complete active space self consistent field/complete active space state interaction (CASSCF/CASSI) method.

Barnes, Leslie A.↗

NASA NTRS1992

On the performance of large Gaussian basis sets for the computation of total atomization energies

The total atomization energies of a number of molecules have been computed using an augmented coupled-cluster method and (5s4p3d2f1g) and 4s3p2d1f) atomic natural orbital (ANO) basis sets, as well as the correlation consistent valence triple zeta plus polarization (cc-pVTZ) correlation consistent valence quadrupole zeta plus polarization (cc-pVQZ) basis sets. The performance of ANO and correlation consistent basis sets is comparable throughout, although the latter can result in significant CPU time savings. Whereas the inclusion of g functions has significant effects on the computed Sigma D(e) values, chemical accuracy is still not reached for molecules involving multiple bonds. A Gaussian-1 (G) type correction lowers the error, but not much beyond the accuracy of the G1 model itself. Using separate corrections for sigma bonds, pi bonds, and valence pairs brings down the mean absolute error to less than 1 kcal/mol for the spdf basis sets, and about 0.5 kcal/mol for the spdfg basis sets. Some conclusions on the success of the Gaussian-1 and Gaussian-2 models are drawn.

Martin, J. M. L.↗

NASA NTRS1990

A review of reduced Navier-Stokes computations for compressible viscous flows

A reduced form of the Navier-Stokes equations, defined by a single composite of the Euler, boundary layer, and triple deck approximations, is considered for the computation of viscous interacting flows. Global pressure or pseudopotential relaxation methods are integrated with coupled sparse matrix direct solvers or coupled strongly implicit ILU algorithms to efficiently capture sharp shocks and regions of recirculation. Solutions are obtained for a variety of 2D and 3D geometries and for Mach numbers (M) spanning the range from incompressible (M = 0) to supersonic (M = 6) flow.

Rubin, S. G.↗

NASA NTRS2018

Airborne, Direct-Detection, 2-μm Triple-Pulse IPDA Lidar for Simultaneous and Independent Atmospheric Water Vapor and Carbon Dioxide Active Remote Sensing

Atmospheric water vapor and carbon dioxide are important greenhouse gases that significantly contribute to the global radiation budget on Earth. A 2-micron triple-pulse, Integrated Path Differential Absorption (IPDA) lidar instrument for ground and airborne atmospheric carbon dioxide and water vapor concentration measurements using direct detection was developed at NASA Langley Research Center. This active remote sensing instrument provides an alternate approach with significant advantages for measuring atmospheric concentrations of the gases. A high energy pulsed laser transmitter approach coupled with sensitive receiver detection provides a high-precision measurement capability by having a high signal-to-noise ratio. This paper presents the concept, development, integration and testing of the 2-micron triple-pulse IPDA. The integration includes the various IPDA transmitter, receiver and data acquisition subsystems and components. Ground and airborne testing indicated successful operation of the IPDA lidar.

Refaat, Tamer F.↗

NASA NTRS1988

Nonlinear Tollmien-Schlichting/vortex interaction in boundary layers

The nonlinear reaction between two oblique 3-D Tollmein-Schlichting (TS) waves and their induced streamwise-vortex flow is considered theoretically for an imcompressible boundary layer. The same theory applies to the destabilization of an incident vortex motion by subharmonic TS waves, followed by interaction. The scales and flow structure involved are addressed for high Reynolds numbers. The nonlionear interaction is powerful, starting at quite low amplitudes with a triple-deck structure for the TS waves but a large-scale structure for the induced vortex, after which strong nonlinear amplification occurs. This includes nonparallel-flow effects. The nonlinear interaction is governed by a partial differential system for the vortex flow coupled with an ordinary-differential one for the TS pressure. The solution properties found sometimes produce a breakup within a finite distance and sometimes further downstream, depending on the input amplitudes upstream and on the wave angles, and that then leads to the second stages of interaction associated with higher amplitudes, the main second stages giving either long-scale phenomena significantly affected by nonparallelism or shorter quasi-parallel ones governed by the full nonlinear triple-deck response.

Hall, P.↗

NASA NTRS1989

Nonlinear a Tollmien-Schlichting/vortex interaction in boundary layers

The nonlinear reaction between two oblique three-dimensional Tollmien-Schlichting (TS) waves and their induced streamwise-vortex flow is considered theoretically for an incompressible boundary layer. The same theory applies to the destabilization of an incident vortex motion by subharmonic TS waves, followed by interaction. The scales and flow structure involved are addressed for high Reynolds numbers. The nonlinear interaction is powerful, starting at quite low amplitudes with a triple-deck structure for the TS waves but a large-scale structure for the induced vortex, after which strong nonlinear amplification occurs. This includes nonparallel-flow effects. The nonlinear interaction is governed by a partial differential system for the vortex flow coupled with an ordinary-differential one for the TS pressure. The solution properties found sometimes produce a breakup within a finite distance and sometimes further downstream, depending on the input amplitudes upstream and on the wave angles, and that then leads to the second stages of interaction associated with higher amplitudes, the main second stages giving either long-scale phenomena significantly affected by nonparallelism or shorter quasi-parallel ones governed by the full nonlinear triple-deck response.

Hall, P.↗

NASA NTRS1990

Vibrational frequencies for Be3 and Be4

The harmonic frequencies of Be3 and Be4, evaluated by multireference configuration-interaction (MRCI) and singles and doubles coupled-cluster (CCSD) methods, are reported, as are IR intensities evaluated by using the double harmonic approximation. A comparison of the results shows that the CCSD method augmented with a correction for connected triple excitations, CCSD(T), can be a viable alternative to MRCI for determining the ground-state properties of small Be clusters (other than the dimer). Results of normal mode analyses indicate that the anharmonic vibrational frequencies of Be3 and Be4 are reasonably consistent at the CCSD, CCSD(T), or MRCI levels of treatment.

Rendell, Alistair P.↗

NASA NTRS1992

Theoretical study of the bond dissociation energies of propyne (C3H4)

The C-C and C-H bond dissociation energies (BDEs) of propyne have been computed using the modified coupled-pair functional method. Due to hyperconjugation, the C-C and methyl C-H single bonds are stronger and weaker, respectively than those in ethane. The acetylenic C-H and C triple bond C BDEs are larger and smaller, respectively, than in acetylene, also as a result of the hyperconjugation. Our best estimate of 92.5 +/- 2 kcal/mol for the methyl C-H BDE in propyne is slightly larger than the experimental value. For the acetylenic C-H BDE in propyne we predict 135.9 +/- 2 kcal/mol.

Bauschlicher, Charles W., Jr.↗

NASA NTRS1985

Scattering of acoustic waves into Tollmien-Schlichting waves by small streamwise variations in surface geometry

By using the triple-deck scaling of Stewartson (1969) and Messiter (1970) it is shown that small but relatively sudden surface geometry variations that produce only very weak static pressure variations can nevertheless produce strong, i.e. O(1), coupling between an externally imposed acoustic disturbance and a spatially growing Tollmien-Schlichting wave. The analysis provides a qualitative explanation of the Leehey and Shapiro (1979) boundary-layer receptivity measurements and is in good quantitative agreement with the Aizin and Poliakov (1979) experiment. It may also explain why small 'trip wires' can promote early transition.

Goldstein, M. E.↗

NASA NTRS1993

Accurate ab initio quartic force fields for the ions HCO(+) and HOC(+)

The quartic force fields of HCO(+) and HOC(+) have been computed using augmented coupled cluster methods and basis sets of spdf and spdfg quality. Calculations on HCN, CO, and N2 have been performed to assist in calibrating the computed results. Going from an spdf to an spdfg basis shortens triple bonds by about 0.004 A, and increases the corresponding harmonic frequency by 10-20/cm, leaving bond distances about 0.003 A too long and triple bond stretching frequencies about 5/cm too low. Accurate estimates for the bond distances, fundamental frequencies, and thermochemical quantities are given. HOC(+) lies 37.8 +/- 0.5 kcal/mol (0 K) above HCO(+); the classical barrier height for proton exchange is 76.7 +/- 1.0 kcal/mol.

Martin, J. M. L.↗

NASA NTRS2010

Speckle Interferometry at the Blanco and SOAR Telescopes in 2008 and 2009

The results of speckle interferometric measurements of binary and multiple stars conducted in 2008 and 2009 at the Blanco and Southern Astrophysical Research (SOAR) 4 m telescopes in Chile are presented. A tot al of 1898 measurements of 1189 resolved pairs or sub-systems and 394 observations of 285 un-resolved targets are listed. We resolved for the first time 48 new pairs, 21 of which are new sub-systems in close visual multiple stars. Typical internal measurement precision is 0.3 mas in both coordinates, typical companion detection capability is delta m approximately 4.2 at 0.15 degree separation. These data were obtained with a new electron-multiplication CCD camera; data processing is described in detail, including estimation of magnitude difference, observational errors, detection limits, and analysis of artifacts. We comment on some newly discovered pairs and objects of special interest.

TRIPLE STARS↗

NASA NTRS1984

High Curie temperature drive layer materials for ion-implanted magnetic bubble devices

Ion implantation of bubble garnets can lower the Curie temperature by 70 C or more, thus limiting high temperature operation of devices with ion-implanted propagation patterns. Therefore, double-layer materials were made with a conventional 2-micron bubble storage layer capped by an ion-implantable drive layer of high Curie temperature, high magnetostriction material. Contiguous disk test patterns were implanted with varying doses of a typical triple implant. Quality of propagation was judged by quasistatic tests on 8-micron period major and minor loops. Variations of magnetization, uniaxial anisotropy, implant dose, and magnetostriction were investigated to ensure optimum flux matching, good charged wall coupling, and wide operating margins. The most successful drive layer compositions were in the systems (SmDyLuCa)3(FeSi)5O12 and (BiGdTmCa)3(FeSi)5O12 and had Curie temperatures 25-44 C higher than the storage layers.

Fratello, V. J.↗

NASA NTRS2010

NASA Puffin Electric Tailsitter VTOL Concept

Electric propulsion offers dramatic new vehicle mission capabilities, not possible with turbine or reciprocating engines; including high reliability and efficiency, low engine weight and maintenance, low cooling drag and volume required, very low noise and vibration, and zero emissions. The only penalizing characteristic of electric propulsion is the current energy storage technology level, which is set to triple over the next 5-10 years through huge new investments in this field. Most importantly, electric propulsion offers incredible new degrees of freedom in aircraft system integration to achieve unprecedented levels of aerodynamic, propulsive, control, and structural synergistic coupling. A unique characteristic of electric propulsion is that the technology is nearly scale-free, permitting small motors to be parallelized for fail-safe redundancy, or distributed across the airframe for tightly coupled interdisciplinary functionality without significant impacts in motor-controller efficiency or specific weight. Maximizing the potential benefit of electric propulsion is dependent on applying this technology to synergistic mission concepts. The vehicle missions with the most benefit include those which constrain environmental impact (or limit noise, exhaust, or emission signatures) are short range, or where large differences exist in the propulsion system sizing between takeoff and cruise conditions. Electric propulsion offers the following unique capabilities that other propulsion systems can t provide for short range Vertical Takeoff and Landing (VTOL) aircraft; elimination of engine noise and emissions, drastic reduction in engine cooling and radiated heat, drastic reduction in vehicle vibration levels, drastic improvement in reliability and operating costs, variable speed output at full power, for improved cruise efficiency at low tip-speed, elimination of high/hot sizing penalty, and reduction of engine-out penalties.

Moore, Mark D.↗

NASA NTRS1989

A high level Ab initio study of the anionic hydrogen-bonded complexes FH-CN-, FH-NC-, H2O-CN- and H2O-NC-

HF, H2O, CN- and their hydrogen-bonded complexes were studied using state-of-the-art ab initio quantum mechanical methods. A large Gaussian one particle basis set consisting of triple zeta plus double polarization plus diffuse s and p functions (TZ2P + diffuse) was used. The theoretical methods employed include self consistent field, second order Moller-Plesset perturbation theory, singles and doubles configuration interaction theory and the singles and doubles coupled cluster approach. The FH-CN- and FH-NC- and H2O-CN-, H2O-NC- pairs of complexes are found to be essentially isoenergetic. The first pair of complexes are predicted to be bound by approx. 24 kcal/mole and the latter pair bound by approximately 15 kcal/mole. The ab initio binding energies are in good agreement with the experimental values. The two being shorter than the analogous C-N hydrogen bond. The infrared (IR) spectra of the two pairs of complexes are also very similar, though a severe perturbation of the potential energy surface by proton exchange means that the accurate prediction of the band center of the most intense IR mode requires a high level of electronic structure theory as well as a complete treatment of anharmonic effects. The bonding of anionic hydrogen-bonded complexes is discussed and contrasted with that of neutral hydrogen-bonded complexes.

Lee, Timothy J.↗