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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 991 records · Page 55

All sources NASA NTRS DOE OSTI

NASA NTRS1987

Effects of forced and free convections on structural temperatures of Space Shuttle Orbiter during reentry flight

Structural performance and resizing (SPAR) finite-element thermal analysis computer program was used in the heat transfer analysis of the Space Shuttle Orbiter wing subjected to reentry aerodynamic heating. With sufficient external forced convective cooling near the end of the heating cycle, the calculated surface temperatures of the thermal protection system (TPS) agree favorably with the flight data for the entire flight profile. However, the effects of this external forced convective cooling on the structural temperatures were found to be negligible. Both free convection and forced convection elements were introduced to model the internal convection effect of the cool air entering the Shuttle interior. The introduction of the internal free convection effect decreased the calculated wing lower skin temperatures by 20 F at most, 1200 sec after touchdown. If the internal convection is treated as forced convection, the calculated wing lower skin temperatures after touchdown can be reduced to match the flight-measured data very closely. By reducing the TPS thicknesses to certain effective thickness to account for the TPs gap heating, the calculated wing lower skin temperatures prior to touchdown can be raised to agree with the flight data perfectly.

Ko, William L.↗

NASA NTRS1986

Recovery of the UCAS asteroids

The astrometric measurements of the original 1981 UCAS survey plates were computed, leading to a grand total of 1252 orbits for newly discovered asteroids ranging in absolute magnitude from H = 10.5 to 19.5. New programs were created and existing computer routines were revised at Lowell Observatory, which has streamlined the process of correctly identifying asteroid images on archival photographic plates. The recovery and accurate measurements were made of 130 UCAS asteroids at other oppositions on plates taken by C. T. Kowal at Palomar Mountain in 1978 and 1979. When added to the 90 other UCAS objects identified by other investigators, this brings the total of multiple-opposition orbits to 220. Of the 56 UCAS asteroids known to be planet crossing, 11 were recovered at second oppositions. The recovery and accurate measurements of about 20 non-UCAS asteroids identified on the plates were examined.

Shoemaker, E. M.↗

DOE OSTI2023

Non-perturbative many-body treatment of molecular magnets

Molecular magnets have received significant attention because of their potential applications in quantum information and quantum computing. A delicate balance of electron correlation, spin–orbit coupling (SOC), ligand field splitting, and other effects produces a persistent magnetic moment within each molecular magnet unit. The discovery and design of molecular magnets with improved functionalities would be greatly aided by accurate computations. However, the competition among the different effects poses a challenge for theoretical treatments. Electron correlation plays a central role since d- or f-element ions, which provide the magnetic states in molecular magnets, often require explicit many-body treatments. SOC, which expands the dimensionality of the Hilbert space, can also lead to non-perturbative effects in the presence of strong interaction. Furthermore, molecular magnets are large, with tens of atoms in even the smallest systems. We show how an ab initio treatment of molecular magnets can be achieved with auxiliary-field quantum Monte Carlo, in which electron correlation, SOC, and material specificity are included accurately and on an equal footing. Furthermore, the approach is demonstrated by an application to compute the zero-field splitting of a locally linear Co 2+ complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1993

A ground-Based Memory State Tracker for Satellite On-Board Computer Memory

The TOPEX/POSEIDON satellite, currently in Earth orbit, will use radar altimetry to measure sea surface height over 90 percent of the world's ice-free oceans.

Memory↗

DOE OSTI2021

Effect of Spin–Orbit Coupling on Phonon-Mediated Magnetic Relaxation in a Series of Zero-Valent Vanadium, Niobium, and Tantalum Isocyanide Complexes

Spin-vibronic coupling leads to spin relaxation in paramagnetic molecules, and an understanding of factors that contribute to this phenomenon is essential for designing next-generation spintronics technology, including single-molecule magnets and spin-based qubits, wherein long-lifetime magnetic ground states are desired. We report spectroscopic and magnetic characterization of the isoelectronic and isostructural series of homoleptic zerovalent transition metal triad M(CNDipp) 6 (M = V, Nb, Ta; CNDipp = 2,6-diisopropylphenyl isocyanide) and show experimentally the significant increase in spin relaxation rate upon going from V to Nb to Ta. Correlated electronic calculations and first principle spin–phonon computations support the role of spin–orbit coupling in modulating spin–phonon relaxation. Furthermore, our results provide experimental evidence that increasing magnetic anisotropy through spin–orbit coupling interactions leads to increased spin–vibronic relaxation, which is detrimental to long spin lifetime in paramagnetic molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1991

Collar grids for intersecting geometric components within the Chimera overlapped grid scheme

A method for overcoming problems with using the Chimera overset grid scheme in the region of intersecting geometry components is presented. A 'collar grid' resolves the intersection region and provides communication between the component grids. This approach is validated by comparing computed and experimental data for a flow about a wing/body configuration. Application of the collar grid scheme to the Orbiter fuselage and vertical tail intersection in a computation of the full Space Shuttle launch vehicle demonstrates its usefulness for simulation of flow about complex aerospace vehicles.

Parks, Steven J.↗

NASA NTRS2011

The Stability of Powered Flight around Asteroids with Application to Vesta

The reliability of low-thrust trajectories between science orbits around large asteroids must be evaluated subject to the unavoidable uncertainties of orbit determination, asteroid physical parameters, momentum de-saturation maneuvers, and transfer maneuver execution error. This paper presents a computationally inexpensive way to extend the concept or orbital stability to trajectories undergoing continuously powered low-thrust flight. Trajectories that are stable using this measure are shown to be stable under the combined uncertainties expected during operations. The measure is general and relatively simple to implement. The method was applied to maneuvers planed around the asteroid Vesta in support of NASA's Dawn Discovery mission.

Dawn↗

DOE OSTI2017

Socorro Electronic Structure Software

Socorro can be used to compute the ground-state electron density for a periodically repeated simulation cell in which the external potential is obtained from norm-conserving pseudopotentials or projector-augmented-wave functions. The ground-state electron density is computed by summation over one-electron orbitals which are obtained using the Kohn-Sham formulation of density-functional theory and which are expanded in a plane-wave basis. Various quantities can be computed from the ground-state solution, including atomic forces which can be used to optimize atom positions in the simulation cell and to perform molecular dynamics simulations.

Foiles, StephenM↗

NASA NTRS1981

Spacecraft computer resource margin management

The conduction of the Project Galileo Orbiter, with 18 microcomputers and the equivalent of 360K 8-bit bytes of memory contained within two major engineering subsystems and eight science instruments, requires that the key onboard computer system resources be managed in a very rigorous manner. Attention is given to the rationale behind the project policy, the development stage, the preliminary design stage, the design/implementation stage, and the optimization or 'scrubbing' stage. The implementation of the policy is discussed, taking into account the development of the Attitude and Articulation Control Subsystem (AACS) and the Command and Data Subsystem (CDS), the reporting of margin status, and the response to allocation oversubscription.

Larman, B. T.↗

DOE OSTI2017

Socorro Electronic Structure Software

Foiles, Stephen M↗

NASA NTRS2008

Heating Augmentation for Short Hypersonic Protuberances

Computational aeroheating analyses of the Space Shuttle Orbiter plug repair models are validated against data collected in the Calspan University of Buffalo Research Center (CUBRC) 48 inch shock tunnel. The comparison shows that the average difference between computed heat transfer results and the data is about 9.5%. Using CFD and Wind Tunnel (WT) data, an empirical correlation for estimating heating augmentation on short hypersonic protuberances (k/delta less than 0.3) is proposed. This proposed correlation is compared with several computed flight simulation cases and good agreement is achieved. Accordingly, this correlation is proposed for further investigation on other short hypersonic protuberances for estimating heating augmentation.

Mazaheri, Ali R.↗

NASA NTRS2008

Heating Augmentation for Short Hypersonic Protuberances

Computational aeroheating analyses of the Space Shuttle Orbiter plug repair models are validated against data collected in the Calspan University of Buffalo Research Center (CUBRC) 48 inch shock tunnel. The comparison shows that the average difference between computed heat transfer results and the data is about 9:5%. Using CFD and Wind Tunnel (WT) data, an empirical correlation for estimating heating augmentation on short hyper- sonic protuberances (k/delta < 0.33) is proposed. This proposed correlation is compared with several computed flight simulation cases and good agreement is achieved. Accordingly, this correlation is proposed for further investigation on other short hypersonic protuberances for estimating heating augmentation.

Mazaheri, Alireza R.↗

NASA NTRS2010

Hypersonic Navier-Stokes Comparisons to Orbiter Flight Data

During the STS-119 flight of Space Shuttle Discovery, two sets of surface temperature measurements were made. Under the HYTHIRM program3 quantitative thermal images of the windward side of the Orbiter with a were taken. In addition, the Boundary Layer Transition Flight Experiment 4 made thermocouple measurements at discrete locations on the Orbiter wind side. Most of these measurements were made downstream of a surface protuberance designed to trip the boundary layer to turbulent flow. In this paper, we use the US3D computational fluid dynamics code to simulate the Orbiter flow field at conditions corresponding to the STS-119 re-entry. We employ a standard two-temperature, five-species finite-rate model for high-temperature air, and the surface catalysis model of Stewart.1 This work is similar to the analysis of Wood et al . 2 except that we use a different approach for modeling turbulent flow. We use the one-equation Spalart-Allmaras turbulence model8 with compressibility corrections 9 and an approach for tripping the boundary layer at discrete locations. In general, the comparison between the simulations and flight data is remarkably good

Candler, Graham V.↗

DOE OSTI2020

Ab Initio Methods for L-edge X-ray Absorption Spectroscopy

The theoretical prediction of X-ray absorption spectra (XAS) has become common- place in electronic structure theory. The ability to better model and understand L-edge spectra is of great interest in the study of transition metal complexes and a wide variety of solid state materials. However, until recently few rst-principles works have mod- eled L-edge XAS due to the presence of strong spin-orbit coupling in the 2p orbitals which splits the observed peaks into multiple groups of features. Therefore, a proper description of spin-orbit coupling is vital for the successful prediction of L-edge spectra. A number of new approaches that incorporate spin-orbit coupling have recently made advances in the computation of L-edge spectra. In this review, we describe recent work in computational L-edge XAS and how these methods may continue to improve in the future. Comparison of the advantages and disadvantages of the various approaches are considered, with special attention to not only the computational cost of the level of theory, but also the various approaches that can be used to compute the absorption spectra with a large number of high energy excited states.

Kasper, Joseph M.↗

DOE OSTI2014

Formation of quantum spin Hall state on Si surface and energy gap scaling with strength of spin orbit coupling

For potential applications in spintronics and quantum computing, it is desirable to place a quantum spin Hall insulator [i.e., a 2D topological insulator (TI)] on a substrate while maintaining a large energy gap. Here, we demonstrate a unique approach to create the large-gap 2D TI state on a semiconductor surface, based on first-principles calculations and effective Hamiltonian analysis. We show that when heavy elements with strong spin orbit coupling (SOC) such as Bi and Pb atoms are deposited on a patterned H-Si(111) surface into a hexagonal lattice, they exhibit a 2D TI state with a large energy gap of ≥0.5 eV. The TI state arises from an intriguing substrate orbital filtering effect that selects a suitable orbital composition around the Fermi level, so that the system can be matched onto a four-band effective model Hamiltonian. Furthermore, it is found that within this model, the SOC gap does not increase monotonically with the increasing strength of SOC. These interesting results may shed new light in future design and fabrication of large-gap topological quantum states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1978

Static and dynamic stability analysis of the space shuttle vehicle-orbiter

The longitudinal static and dynamic stability of a Space Shuttle Vehicle-Orbiter (SSV Orbiter) model is analyzed using the FLEXSTAB computer program. Nonlinear effects are accounted for by application of a correction technique in the FLEXSTAB system; the technique incorporates experimental force and pressure data into the linear aerodynamic theory. A flexible Orbiter model is treated in the static stability analysis for the flight conditions of Mach number 0.9 for rectilinear flight (1 g) and for a pull-up maneuver (2.5 g) at an altitude of 15.24 km. Static stability parameters and structural deformations of the Orbiter are calculated at trim conditions for the dynamic stability analysis, and the characteristics of damping in pitch are investigated for a Mach number range of 0.3 to 1.2. The calculated results for both the static and dynamic stabilities are compared with the available experimental data.

Chyu, W. J.↗

DOE OSTI2020

Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations

State-specific orbital optimized approaches are more accurate at predicting core-level spectra than traditional linear-response protocols, but their utility had been restricted due to the risk of "variational collapse" down to the ground state. We employ the recently developed square gradient minimization algorithm to reliably avoid variational collapse and study the effectiveness of orbital optimized density functional theory (DFT) at predicting second period element 1s core-level spectra of open-shell systems. Several density functionals (including SCAN, B3LYP, and ωB97X-D3) are found to predict excitation energies from the core to singly occupied levels with high accuracy (≤0.3 eV RMS error) against available experimental data. Higher excited states are, however, more challenging by virtue of being intrinsically multiconfigurational. We thus present a configuration interaction inspired route to self-consistently recouple single determinant mixed configurations obtained from DFT, in order to obtain approximate doublet states. This recoupling scheme is used to predict the C K-edge spectra of the allyl radical, the O K-edge spectra of CO + , and the N K-edge of NO 2 with high accuracy relative to experiment, indicating substantial promise in using this approach for the computation of core-level spectra for doublet species [vs more traditional time dependent DFT, equation of motion coupled cluster singles and doubles (EOM-CCSD), or using unrecoupled mixed configurations]. Finally, we also present general guidelines for computing core-excited states from orbital optimized DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2010

Using MathCad to Evaluate Exact Integral Formulations of Spacecraft Orbital Heats for Primitive Surfaces at Any Orientation

With the advent of high speed computing Monte Carlo ray tracing techniques has become the preferred method for evaluating spacecraft orbital heats. Monte Carlo has its greatest advantage where there are many interacting surfaces. However Monte Carlo programs are specialized programs that suffer from some inaccuracy, long calculation times and high purchase cost. A general orbital heating integral is presented here that is accurate, fast and runs on MathCad, a generally available engineering mathematics program. The integral is easy to read, understand and alter. The integral can be applied to unshaded primitive surfaces at any orientation. The method is limited to direct heating calculations. This integral formulation can be used for quick orbit evaluations and spot checking Monte Carlo results.

Pinckney, John↗