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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Optimal Orbital Selection for Full Configuration Interaction (OptOrbFCI): Pursuing the Basis Set Limit under a Budget

Full configuration interaction (FCI) solvers are limited to small basis sets due to their expensive computational costs. An optimal orbital selection for FCI (OptOrbFCI) is proposed to boost the power of existing FCI solvers to pursue the basis set limit under a computational budget. The optimization problem coincides with that of the complete active space SCF method (CASSCF), while OptOrbFCI is algorithmically quite different. OptOrbFCI effectively finds an optimal rotation matrix via solving a constrained optimization problem directly to compress the orbitals of large basis sets to one with a manageable size, conducts FCI calculations only on rotated orbital sets, and produces a variational ground-state energy and its wave function. Coupled with coordinate descent full configuration interaction (CDFCI), we demonstrate the efficiency and accuracy of the method on the carbon dimer and nitrogen dimer under basis sets up to cc-pV5Z. We also benchmark the binding curve of the nitrogen dimer under the cc-pVQZ basis set with 28 selected orbitals, which provide consistently lower ground-state energies than the FCI results under the cc-pVDZ basis set. Furthermore, the dissociation energy in this case is found to be of higher accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Extending Orbital-Optimized Density Functional Theory to L-Edge XPS and Beyond: Spin–Orbit Coupling via Nonorthogonal Quasi-Degenerate Perturbation Theory

Quantum mechanical calculations of core electron binding energies (CEBEs) are relevant to interpreting X-ray photoelectron spectroscopy (XPS). Orbital-optimized density functional theory (OO-DFT) accurately predicts K-edge CEBEs but is challenged by the presence of significant spin–orbit coupling (SOC) at L- and higher edges involving inner-shell orbitals with nonzero angular momentum. Here, to extend OO-DFT to L-edges and higher, our method utilizes scalar-relativistic, spin-restricted open-shell OO-DFT to construct a minimal, quasi-degenerate basis of core-hole states corresponding to a chosen inner-shell (e.g., ionizing all six possible 2p spin orbitals). Nonorthogonal configuration interaction (NOCI) is then used to obtain the matrix elements of the full Hamiltonian including SOC in this quasi-degenerate model space of determinants. Using a screened 1-electron SOC operator parametrized with the Dirac-Coulomb-Breit (DCB) Hamiltonian results in doublet splitting (DS) values for third row elements that are nearly in quantitative agreement with experiment. The resulting NOCI eigenvalues are shifted by the average of the (scalar) OO-DFT CEBEs to yield CEBEs (split by SOC) corrected for dynamic correlation. Comparing calculations on gas phase molecules with experimental results establishes that NO-QDPT with the SCAN functional (NO-QDPT/SCAN), using the DCB screened 1-electron SOC operator is accurate to about 0.2 eV for L-edge CEBEs of molecules containing third row atoms. However, this NO-QDPT approach becomes less accurate for fourth-row elements starting in the middle of the 3d transition metal series, with errors increasing as atomic number increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Spin-orbit-controlled metal–insulator transition in Sr 2 IrO 4

In the context of correlated insulators, where electron–electron interactions (U) drive the localization of charge carriers, the metal–insulator transition is described as either bandwidth- or filling-controlled. Motivated by the challenge of the insulating phase in Sr 2 IrO 4 , a new class of correlated insulators has been proposed, in which spin–orbit coupling (SOC) is believed to renormalize the bandwidth of the half-filled j eff = 1/2 doublet, allowing a modest U to induce a charge-localized phase. Although this framework has been tacitly assumed, a thorough characterization of the ground state has been elusive. Furthermore, direct evidence for the role of SOC in stabilizing the insulating state has not been established, because previous attempts at revealing the role of SOC have been hindered by concurrently occurring changes to the filling. Here, we overcome this challenge by employing multiple substituents that introduce well-defined changes to the signatures of SOC and carrier concentration in the electronic structure, as well as a new methodology that allows us to monitor SOC directly. Specifically, we study Sr 2 Ir 1-x T x O 4 (T = Ru, Rh) by angle-resolved photoemission spectroscopy, combined with ab initio and supercell tight-binding calculations. This allows us to distinguish relativistic and filling effects, thereby establishing conclusively the central role of SOC in stabilizing the insulating state of Sr 2 IrO 4 . Most importantly, we estimate the critical value for SOC in this system to be λ c = 0.42 ± 0.01 eV, and provide the first demonstration of a spin–orbit-controlled metal–insulator transition.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Imaging orbital ferromagnetism in a moiré Chern insulator

Capturing exotic magnetism Ferromagnetism is associated with the breaking of time-reversal symmetry, most frequently by the spin degree of freedom. Although the orbital motion of electrons can also contribute to ferromagnetism, in most materials, it is small relative to the spin contribution. Tschirhart et al. showed that the reverse is true in an unusual magnetic state hosted by twisted bilayer graphene. Their scanning magnetometry measurements were consistent with ferromagnetism of predominantly orbital origin. Science , abd3190, this issue p. 1323

Science & Technology - Other Topics↗
NASA NTRS1972

Shuttle on-orbit rendezvous targeting: Circular orbits

The strategy and logic used in a space shuttle on-orbit rendezvous targeting program are described. The program generates ascent targeting conditions for boost to insertion into an intermediate parking orbit, and generates on-orbit targeting and timeline bases for each maneuver to effect rendezvous with a space station. Time of launch is determined so as to eliminate any plane change, and all work was performed for a near-circular space station orbit.

Bentley, E. L.↗
NASA NTRS1973

Hypersonic aerodynamic characteristics of NR-ATP orbiter, orbiter with external tank, and ascent configuration

A scale model of the North American Rockwell ATP Orbiter with and without the external tank has been tested in a 22-inch helium tunnel at Mach 20 and a Reynolds number based on model length, of 2.14 times one million. Longitudinal and lateral-directional data were determined for the orbiter alone while only longitudinal characteristics and elevon roll effectiveness were investigated for the orbiter/tank combination. Oil flow and electron beam flow visualization studies were conducted for the orbiter alone, orbiter with external tank and the ascent configuration.

Ashby, G. C., Jr.↗
NASA NTRS1975

Influence of orbital-maneuvering-system fairings and rudder flare on the transonic aerodynamic characteristics of a space shuttle orbiter

An investigation was conducted in the Langley 8-foot transonic pressure tunnel to determine the influence of orbital-maneuvering-system fairings and a flared rudder on the aerodynamic characteristics of a space shuttle-orbiter configuration. Tests were made at Mach numbers from 0.4 to 1.2, at angles of attack from -1 deg to 24 deg, at angles of sideslip of 0 deg and 5 deg, and at a Reynolds number, based on model length, of 4 million. The model with the orbital-maneuvering-system fairings had a minimum untrimmed lift-drag ratio from 7.4 to 3.4 at Mach numbers from 0.4 to 1.2 and a maximum trimmed lift-drag ratio of about 3.55 at Mach 0.8 with the rudder flared 30 deg. The directional stability was increased at Mach 0.8 and 1.2 by addition of the orbital-maneuvering-system fairings and at Mach 1.2 by flaring the rudder.

Ellison, J. C.↗
NASA NTRS1975

Guidance of an aeromaneuvering orbit-to-orbit shuttle through a statistically varying atmosphere

One candidate for a reusable upper stage to be carried by the space shuttle is an aeromaneuvering orbit-to-orbit shuttle (AMOOS). This concept uses the drag of the vehicle during a pass through the atmosphere rather than the propulsion system to slow the vehicle on a return from a high energy orbit. The nature and magnitude of the sensitivity of AMOOS to uncertainties in the properties of the atmosphere are shown. Various guidance schemes for correcting for the effects that the unpredictable variations in the atmosphere have on the trajectory are discussed. For the mission studied here, a payload retrieval from geosynchronous orbit with aerodynamic plane change, a linear feedback guidance scheme was developed. A relatively simple heuristic law was used to demonstrate the concept. Using optimal control theory a feedback law was developed analytically. Testing with a large number of different atmospheres showed this law to be a feasible means of controlling the AMOOS trajectory. Refinements to the technique offer promise of significant improvement, and these are discussed.

Rehder, J. J.↗
NASA NTRS1979

Space shuttle orbiter trimmed center-of-gravity extension study. Volume 3: Impact of retrofits for center-of-gravity extension on orbiter thermal-protection system

Heat transfer studies were conducted at Mach 10.3 on space shuttle orbiter models with the S-2 fillet and C-4 canard retrofit moldlines which were generated in aerodynamic and system design studies to increase the allowable c.g. range of the orbiter. Areas of orbiter most strongly affected were the sides where a shear layer which separated along the wing leading edge impinged. Analytical studies of the heating effect on the thermal-protection system were made which indicated that scar weight on the orbiter sides due to allowances for retrofits of the S-2 fillet and C-4 canard is small (less than about 90 kg (200 lbs) in comparison to the total weight of the retrofit).

Dunavant, J. C.↗
NASA NTRS1979

Short-term solar pressure effect and GM uncertainty on TDRS orbital accuracy: A study of the interaction of modeling error with tracking and orbit determination

The TDRS was modeled as a combination of a sun-pointing solar panel and earth-pointing plate. Based on this model, explanations are given for the following orbit determination error characteristics: inherent limits in orbital accuracy, the variation of solar pressure induced orbital error with time of the day of epoch, the insensitivity of range-rate orbits to GM error, and optimum bilateration baseline.

Fang, B. T.↗
NASA NTRS1980

Comparison of Low Earth Orbit and Geosynchronous Earth Orbits

The technological, environmental, social, and political ramifications of low Earth orbits as compared to geosynchronous Earth orbits for the solar power satellite (SPS) are assessed. The capital cost of the transmitting facilities is dependent on the areas of the antenna and rectenna relative to the requirement of high efficiency power transmission. The salient features of a low orbit Earth orbits are discussed in terms of cost reduction efforts.

Drummond, J. E.↗
NASA NTRS1982

Two-stage earth-to-orbit vehicles with dual-fuel propulsion in the Orbiter

Earth-to-orbit vehicle studies of future replacements for the Space Shuttle are needed to guide technology development. Previous studies that have examined single-stage vehicles have shown advantages for dual-fuel propulsion. Previous two-stage system studies have assumed all-hydrogen fuel for the Orbiters. The present study examined dual-fuel Orbiters and found that the system dry mass could be reduced with this concept. The possibility of staging the booster at a staging velocity low enough to allow coast-back to the launch site is shown to be beneficial, particularly in combination with a dual-fuel Orbiter. An engine evaluation indicated the same ranking of engines as did a previous single-stage study. Propane and RP-1 fuels result in lower vehicle dry mass than methane, and staged-combustion engines are preferred over gas-generator engines. The sensitivity to the engine selection is less for two-stage systems than for single-stage systems.

Martin, J. A.↗
NASA NTRS1984

Orbit selection for a Mars geoscience/climatology orbiter

This paper is a presentation of recent work to provide orbit design and selection criteria for a close, nearly polar, nearly circular orbit of Mars. The main aspects of the work are the evaluation of atmospheric drag for altitude selection, the orbit evolution for variations in periapsis altitude, and the interactions of those factors with the science objectives of the MGCO mission. A dynamic model of the Mars atmosphere is available from parallel efforts and the latest estimates of the upper atmospheric density and its time history are incorporated into the analysis to provide a final orbit that satisfies planetary quarantine requirements.

Uphoff, C.↗
NASA NTRS1984

Earth orbiter into planetary orbiter - What's the problem?

A recent series of competitive design studies appears to have yielded positive results about the efficacy of adapting earth-orbiting spacecraft to perform planetary missions. The purpose of this paper is twofold: (1) to show the intrinsic attributes required to adapt an earth orbiter into a Martian orbiter compatible with the scientific requirements, and (2) to show the minimum requisite changes needed to make the adaptation. It is shown that major deficiencies of such conversion for earth-orbiting satellites lie in the not-unexpected inability of its telecommunications system to operate at Martian distances and its lack of an autonomous recovery system from anomalous performance. Since these deficiencies can be overcome without too great a financial or schedule penalty, the study shows that the adaptation can be made cost effectively.

Brodsky, R. F.↗
NASA NTRS1988

An accurate and efficient satellite long-term orbit predictor employing 'fictitious' mean orbital elements

By using Von Zeipel's generating function procedure the perturbing earth gravitational potential is averaged with respect to the fast variable (mean anomaly) and a set of 'fictitous' mean orbital elements which can be used as a long-term satellite orbit predictor is obtained. The set of elements is shown to be a function of the nonlinear square of the second zonal harmonic coefficient. It is found that the long-term orbit prediction using the 'fictitous' mean elements is as accurate as that using the osculating elements, but has a computing speed about two orders of magnitude faster. For short-term orbit predictions, the osculating elements approach must be used.

Tang, Charles C. H.↗
NASA NTRS1987

The orbit properties of colliding co-orbiting bodies

It is generally assumed that an ensemble of small bodies located in similar Keplarian orbits will, because of collisions, tend to disperse into more and more dissimilar orbits. This theory was challenged. Alfven maintains that for the case where the time between collisions is longer than the orbit period and the collisions are essentially inelastic the orbits and velocities will become more similar. This gives rise to the concepts of negative diffusion and jet streams. It is proposed that this question might be investigated experimentally using the space station. The proposed experiment is briefly described.

Freeman, John W.↗
NASA NTRS1989

Meteoroid and orbital debris shielding on the Orbital Maneuvering Vehicle

NASA's Orbital Maneuvering Vehicle (OMV) is being designed to withstand a 10-year lifetime in polar and low earth orbits. A large percentage of OMV's lifetime will be spent operating in the vicinity of the Space Shuttle and Space Station or in storage at these manned locations. An extensive analysis has been performed to determine the effects of the meteoroid and orbital debris environments on OMV's external fuel tanks. A finite element model of OMV was constructed using NASTRAN and analyzed with the meteoroid and debris design analysis code BUMPER. The results show that the long design lifetime, and the ever increasing man-made orbital debris environment, will require the use of shielding over the external fuel tanks.

Kirkpatrick, Marc E.↗
NASA NTRS1989

Low-earth-orbit to low-lunar-orbit laser freighter

The objective of this mission study was to compare laser propulsion to chemical LOX/H2 and nuclear electric propulsion for the specific mission of delivering a 144-metric ton lunar base from low-Earth-orbit to low-lunar-orbit. The basis of comparison was total mass in low-Earth-orbit needed to accomplish this mission. The Office of Exploration approach to establishing the lunar base was to use two vehicles: a nuclear electric propulsion (NEP) vehicle to deliver cargo and a chemical vehicle to deliver humans. The NEP vehicle was reactor driven with a vehicle dry mass of 125 metric tons. The Office of Exploration study did not use chemical propulsion for cargo, but in the present study it was used for cargo for comparison to laser propulsion. This mission study assumes a high-power laser, either nuclear or solar electric-driven diode laser, is in orbit around Earth, beaming power to a laser propulsion vehicle. Laser power is only used for the LEO escape burn; other much lower-power burns are done with LOX/H2.

Deyoung, Russell J.↗