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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Orbital-free density functional theory implementation with the projector augmented-wave method

We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector augmented-wave method (PAW) in combination with real-space methods, we overcome some obstacles faced by other available implementation schemes. Specifically, the advantages of using the PAW method are twofold. First, PAW reproduces all-electron values offering freedom in adjusting the convergence parameters and the atomic setups allow tuning the numerical accuracy per element. Second, PAW can provide a solution to some of the convergence problems exhibited in other OFDFT implementations based on Kohn-Sham (KS) codes. Using PAW and real-space methods, our orbital-free results agree with the reference all-electron values with a mean absolute error of 10 meV and the number of iterations required by the self-consistent cycle is comparable to the KS method. The comparison of all-electron and pseudopotential bulk modulus and lattice constant reveal an enormous difference, demonstrating that in order to assess the performance of OFDFT functionals it is necessary to use implementations that obtain all-electron values. The proposed combination of methods is the most promising route currently available. We finally show that a parametrized kinetic energy functional can give lattice constants and bulk moduli comparable in accuracy to those obtained by the KS PBE method, exemplified with the case of diamond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

The study of the physics of cometary nuclei

The development and utilization of an optimized computer program to analyze orbital stabilization by repeated calculations is presented. The stability of comets in the Opik-Oort Cloud about the Sun against perturbations by the Galactic center involve the same basic type of calculation. The supposed persistence of these bodies in orbits over the life of the solar system, depends upon the stability of bodies of negligible mass in orbits around a body whose mass is small compared to the central mass about which they revolve. The question remains of preferential orientation of extremely eccentric comet orbits, possibly to explain the asymmetry observed among new comet motions. A third application of the computing programs is suited to meteoroids that may exist in orbits about asteroids and that may endanger science spacecraft making flybys too near to asteroids. As in the double-comet case, solar activity and solar gravitational perturbations limit the attendance to an asteroid by small meteroids in their orbits. It is found that the mass distances planned for asteroid fly-bys are adequate.

Whipple, F. L.↗
NASA NTRS2003

Interactions of Dust Grains with Coronal Mass Ejections and Solar Cycle Variations of the F-Coronal Brightness

The density of interplanetary dust increases sunward to reach its maximum in the F corona, where its scattered white-light emission dominates that of the electron K corona above about 3 Solar Radius. The dust will interact with both the particles and fields of antisunward propagating coronal mass ejections (CMEs). To understand the effects of the CME/dust interactions we consider the dominant forces, with and without CMEs. acting on the dust in the 3-5 Solar Radius region. Dust grain orbits are then computed to compare the drift rates from 5 to 3 Solar Radius. for periods of minimum and maximum solar activity, where a simple CME model is adopted to distinguish between the two periods. The ion-drag force, even in the quiet solar wind, reduces the drift time by a significant factor from its value estimated with the Poynting-Robertson drag force alone. The ion-drag effects of CMEs result in even shorter drift times of the large (greater than or approx. 3 microns) dust grains. hence faster depletion rates and lower dust-pain densities, at solar maxima. If dominated by thermal emission, the near-infrared brightness will thus display solar cycle variations close to the dust plane of symmetry. While trapping the smallest of the grains, the CME magnetic fields also scatter the grains of intermediate size (0.1-3 microns) in latitude. If light scattering by small grains close to the Sun dominates the optical brightness. the scattering by the CME magnetic fields will result in a solar cycle variation of the optical brightness distribution not exceeding 100% at high latitudes, with a higher isotropy reached at solar maxima. A good degree of latitudinal isotropy is already reached at low solar activity since the magnetic fields of the quiet solar wind so close to the Sun are able to scatter the small (less than or approx. 3 microns) grains up to the polar regions in only a few days or less, producing strong perturbations of their trajectories in less than half their orbital periods. Finally, we consider possible observable consequences of individual CME/dust interactions. We show that the dust grains very likely have no observable effect on the dynamics of CMEs. The effect of an individual CME on the dust grains, however, might serve as a forecasting tool for the directions and amplitudes of the magnetic fields within the CME.

Ragot, B. R.↗
NASA NTRS1996

Computational methods for frictional contact with applications to the Space Shuttle orbiter nose-gear tire: Comparisons of experimental measurements and analytical predictions

A computational procedure is presented for the solution of frictional contact problems for aircraft tires. A Space Shuttle nose-gear tire is modeled using a two-dimensional laminated anisotropic shell theory which includes the effects of variations in material and geometric parameters, transverse-shear deformation, and geometric nonlinearities. Contact conditions are incorporated into the formulation by using a perturbed Lagrangian approach with the fundamental unknowns consisting of the stress resultants, the generalized displacements, and the Lagrange multipliers associated with both contact and friction conditions. The contact-friction algorithm is based on a modified Coulomb friction law. A modified two-field, mixed-variational principle is used to obtain elemental arrays. This modification consists of augmenting the functional of that principle by two terms: the Lagrange multiplier vector associated with normal and tangential node contact-load intensities and a regularization term that is quadratic in the Lagrange multiplier vector. These capabilities and computational features are incorporated into an in-house computer code. Experimental measurements were taken to define the response of the Space Shuttle nose-gear tire to inflation-pressure loads and to inflation-pressure loads combined with normal static loads against a rigid flat plate. These experimental results describe the meridional growth of the tire cross section caused by inflation loading, the static load-deflection characteristics of the tire, the geometry of the tire footprint under static loading conditions, and the normal and tangential load-intensity distributions in the tire footprint for the various static vertical-loading conditions. Numerical results were obtained for the Space Shuttle nose-gear tire subjected to inflation pressure loads and combined inflation pressure and contact loads against a rigid flat plate. The experimental measurements and the numerical results are compared.

Tanner, John A.↗
DOE OSTI2021

Domain wall-magnetic tunnel junction spin–orbit torque devices and circuits for in-memory computing

There are pressing problems with traditional computing, especially for accomplishing data-intensive and real-time tasks, that motivate the development of in-memory computing devices to both store information and perform computation. Magnetic tunnel junction memory elements can be used for computation by manipulating a domain wall, a transition region between magnetic domains, but the experimental study of such devices has been limited by high current densities and low tunnel magnetoresistance. Here, we study prototypes of three-terminal domain wall-magnetic tunnel junction in-memory computing devices that can address data processing bottlenecks and resolve these challenges by using perpendicular magnetic anisotropy, spin–orbit torque switching, and an optimized lithography process to produce average device tunnel magnetoresistance TMR = 171% and average resistance-area product RA = 29 Ω μm2, close to the RA of the unpatterned film. Device initialization variation in switching voltage is shown to be curtailed to 7%–10% by controlling the domain wall initial position, which we show corresponds to 90%–96% accuracy in a domain wall-magnetic tunnel junction full adder simulation. Repeatability of writing and resetting the device is shown. A circuit shows an inverter operation between two devices, showing that a voltage window is large enough, compared to the variation noise, to repeatably operate a domain wall-magnetic tunnel junction circuit. These results make strides in using magnetic tunnel junctions and domain walls for in-memory and neuromorphic computing applications.

Alamdar, Mahshid (ORCID:0000000221732935)↗
NASA NTRS2004

Prediction of STS-107 Hypervelocity Flow Fields about the Shuttle Orbiter with Various Wing Leading Edge Damage

Computations were performed for damaged configurations of the Shuttle Orbiter in support of the STS-107 Columbia accident investigation. Two configurations with missing wing leading-edge reinforced carbon-carbon (RCC) panels were evaluated at conditions just prior to the peak heating trajectory point. The initial configuration modeled the Orbiter with an approximate missing RCC panel 6 to determine whether this damage could result in anomalous temperatures measured during the STS-107 reentry. This missing RCC panel 6 computation was found to produce heating augmentation factors of 5 times the nominal heating rates on the side fuselage with lesser heat increases on the front of the OMS pod. This is consistent with the thermocouple and resistance temperature detector sensors from the STS-107 re-entry which observed off nominal high early in the re-entry trajectory. A second damaged configuration modeled the Orbiter with missing RCC panel 9 and included ingestion of the flow into the outboard RCC channel. This computation lowered the level (only 2 times nominal) and moved the location of the heating augmentation on the leeside fuselage relative to the missing RCC panel 6 configuration. The lesser heating augmentation for missing RCC panel 9 was confined near the wing fuselage juncture. Near nominal heating was predicted on the remainder of the side fuselage with some lower than nominal heating on the front surface of the OMS pod. These results for missing RCC panel 9 are consistent with data from the STS-107 re-entry where the heating augmentation was observed to move off the side fuselage and OMS pod sensors at later times in the trajectory. As this solution requires supersonic mass ingestion into the RCC channel, it is probably not an appropriate model prior to penetration of the flow through the spar into the wing structure. It may, however, be representative of the conditions at later times and could account for the movement of the heating signature on the side fuselage.

Pulsonetti, Maria V.↗
DOE OSTI2019

Charging the Johannsen–Psaltis spacetime

In this paper we develop the charged version of the spacetime proposed by Johannsen and Psaltis. Rotation is introduced in the deformed Reissner–Nordström spacetime by complex coordinate transformation. The event horizon and Killing horizon are studied. Killing horizons are represented graphically also. The analysis of the determinant of the metric shows that the spacetime does not have Lorentz violating regions. Similarly, from the study of the closed time-like curves, we see that no such curves exist outside the central body. Expressions for the energy and angular momentum for a particle on the equatorial plane are determined. Location of the circular photon orbits and innermost stable circular orbits is also computed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Mixed-integer programming models for optimal constellation scheduling given cloud cover uncertainty

We introduce the problem of scheduling observations on a constellation of remote sensors, to maximize the aggregate quality of the collections obtained. While automated tools exist to schedule remote sensors, they are often based on heuristic scheduling techniques, which typically fail to provide bounds on the quality of the resultant schedules. To address this issue, we first introduce a novel deterministic mixed-integer programming (MIP) model for scheduling a constellation of one to n satellites, which relies on extensive pre-computations associated with orbital propagators and sensor collection simulators to mitigate model size and complexity. Our MIP model captures realistic and complex constellation-target geometries, with solutions providing optimality guarantees. We then extend our base deterministic MIP model to obtain two-stage and three-stage stochastic MIP models that proactively schedule to maximize expected collection quality across a set of scenarios representing cloud cover uncertainty. Our experimental conclusions on instances of one and two satellites demonstrate that our stochastic MIP models yield significantly improved collection quality relative to our base deterministic MIP model. We further demonstrate that commercial off-the-shelf MIP solvers can produce provably optimal or near-optimal schedules from these models in time frames suitable for sensor operations.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Exceptional Radiation Absorption in a Pentagon-Based Si Allotrope

Excellent photovoltaic performance is predicted in a pentagonal covalent network of Si in a hollow structure exhibiting both thermal and dynamical stability. Consisting of a combination of sp 2 and sp 3 hybridized Si atomic orbitals, the GW0 computed band structure shows an indirect band gap near the zone edge and also a manifold of directly absorbing transitions at frequencies in the window of visible light, in distinction with conventional Si. Hydrogenation of a single sp 2 site is predicted to lead to a robust local magnetic moment. In this study, we find a low formation energy at low pressure that is compatible with other experimentally known phases, suggesting that a stable phase might be obtained.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Assessing the effect of regularization on the molecular properties predicted by SCAN and self-interaction corrected SCAN meta-GGA

Recent regularization of the SCAN meta-GGA functional (rSCAN) has simplified the numerical complexities of the SCAN functional, alleviating SCAN's stringent demand on the numerical integration grids to some extent. The regularization of rSCAN, however, results in the breaking of some constraints such as the uniform electron gas limit, the slowly varying density limit, and coordinate scaling of the iso-orbital indicator. Here, we assess the effects of regularization on the electronic, structural, vibrational, and magnetic properties of molecules by comparing the SCAN and rSCAN predictions. The properties studied include atomic energies, atomization energies, ionization potentials, electron affinities, barrier heights, infrared intensities, dissociation and reaction energies, spin moments of molecular magnets, and isomer ordering of water clusters. Our results show that rSCAN requires less dense numerical grids and gives very similar results to those of SCAN for all properties examined with the exception of atomization energies, which are worsened in rSCAN. We also examine the performance of self-interaction-corrected (SIC) rSCAN with respect to SIC-SCAN using the Perdew–Zunger (PZ) SIC method. The PZSIC method uses orbital densities to compute one-electron self-interaction errors and places an even more stringent demand on numerical grids. Our results show that SIC-rSCAN gives marginally better performance than SIC-SCAN for almost all properties studied in this work with numerical grids that are on average half or less as dense as that needed for SIC-SCAN.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Tunable noninteracting free-energy density functionals for high-energy-density physics applications

In this work, we introduce the concept of a tunable noninteracting free-energy density functional and present two examples realized: (i) via a simple one-parameter convex combination of two existing functionals and (ii) via the construction of a generalized gradient approximation (GGA) enhancement factor that contains one free parameter and is designed to satisfy a set of incorporated constraints. Functional (i), constructed as a combination of the local Thomas–Fermi and a pseudopotential-adapted GGA for the noninteracting free-energy, has already demonstrated its practical usability for establishing the high temperature end of the equation of state of deuterium [Phys. Rev. B 104, 144104 (2021)] and CHON resin [Phys. Rev. E 106, 045207 (2022)] for inertial confinement fusion applications. Hugoniot calculations for liquid deuterium are given as another example of how the application of computationally efficient orbital-free density functional theory (OF-DFT) can be utilized with the employment of the developed functionals. Once the functionals have been tuned such that the OF-DFT Hugoniot calculation matches the Kohn–Sham solution at some low-temperature point, agreement with the reference Kohn–Sham results for the rest of the high temperature Hugoniot path is very good with relative errors for compression and pressure on the order of 2% or less.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

A PLATEAU IN THE PLANET POPULATION BELOW TWICE THE SIZE OF EARTH

We carry out an independent search of Kepler photometry for small transiting planets with sizes 0.5-8.0 times that of Earth and orbital periods between 5 and 50 days, with the goal of measuring the fraction of stars harboring such planets. We use a new transit search algorithm, TERRA, optimized to detect small planets around photometrically quiet stars. We restrict our stellar sample to include the 12,000 stars having the lowest photometric noise in the Kepler survey, thereby maximizing the detectability of Earth-size planets. We report 129 planet candidates having radii less than 6 R{sub E} found in three years of Kepler photometry (quarters 1-12). Forty-seven of these candidates are not in Batalha et al., which only analyzed photometry from quarters 1-6. We gather Keck HIRES spectra for the majority of these targets leading to precise stellar radii and hence precise planet radii. We make a detailed measurement of the completeness of our planet search. We inject synthetic dimmings from mock transiting planets into the actual Kepler photometry. We then analyze that injected photometry with our TERRA pipeline to assess our detection completeness for planets of different sizes and orbital periods. We compute the occurrence of planets as a function of planet radius and period, correcting for the detection completeness as well as the geometric probability of transit, R{sub *}/a. The resulting distribution of planet sizes exhibits a power law rise in occurrence from 5.7 R{sub E} down to 2 R{sub E} , as found in Howard et al. That rise clearly ends at 2 R{sub E} . The occurrence of planets is consistent with constant from 2 R{sub E} toward 1 R{sub E} . This unexpected plateau in planet occurrence at 2 R{sub E} suggests distinct planet formation processes for planets above and below 2 R{sub E} . We find that 15.1{sup +1.8}{sub -2.7}% of solar type stars-roughly one in six-has a 1-2 R{sub E} planet with P = 5-50 days.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Theory of criticality for quantum ferroelectric metals

A variety of compounds, for example, doped paraelectrics and polar metals, exhibit both ferroelectricity and correlated electronic phenomena such as low-density superconductivity and anomalous transport. Characterizing such properties is tied to understanding the quantum dynamics of inversion symmetry breaking in the presence of itinerant electrons. Here, we present a comprehensive analysis of the properties of a metal near a quantum critical transition to a ferroelectric state, in both two and three dimensions. In this study, starting from a minimal model of electrons coupled to a transverse polar phonon via a Rashba-type spin-orbit interaction, we compute the dynamical response of both electrons and phonons. We find that the system can evince both Fermi and non-Fermi liquid phases, as well as enhanced pairing in both singlet and triplet channels. Furthermore, we systematically compute corrections to one-loop theory and find a tendency to quantum order-by-disorder, leading to a phase diagram that can include second-order, first-order, and finite-momentum phase transitions. Finally, we show that the entire phase diagram can be controlled via application of external strain, either compressive or volume-preserving. Our results provide a map of the dynamical and thermodynamical phase space of quantum ferroelectic metals, which can serve in characterizing existing materials and in seeking applications for quantum technologies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

The hot companion and circumbinary disk of the be star HR 2142

We present a spectroscopic investigation of the Be+sdO binary system HR 2142 that is based upon large sets of ultraviolet observations from the International Ultraviolet Explorer (IUE) and ground-based Hα observations. We measured radial velocities for the Be star component from these spectra and computed a revised orbit. In order to search for the spectral signature of the hot subdwarf, we cross-correlated the short wavelength end of each IUE spectrum with a model hot star spectrum, and then we used the predicted Doppler shifts of the subdwarf to shift-and-add all the cross-correlation functions to the frame of the subdwarf. This merged function shows the weak signal from the spectral lines of the hot star, and a best fit is obtained with a mass ratio M{sub 2}/M{sub 1}=0.07±0.02, companion temperature T{sub eff}⩾43±5 kK, projected rotational velocity Vsin i<30 km s{sup −1}, and a monochromatic flux ratio near 1170 Å of f{sub 2}/f{sub 1}>0.009±0.001. This hot subdwarf creates a one-armed spiral, tidal wake in the disk of the Be star, and we present a circumbinary disk model that can explain the occurrence of shell absorption lines by gas enhancements that occur where gas crossing the gap created by the subdwarf strikes the disk boundaries. The faint companion of HR 2142 may be representative of a significant fraction of Be stars with undetected former mass donor companion stars.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1963

The rectification process

Rectification process concerned with observation of accuracy in computation of osculating orbit

ORBIT CALCULATION↗
NASA NTRS1967

Study indicates fluid digital computation systems are feasible

Digital computation systems using fluid amplifiers are proven practical. The response speed is adequate for space applications and they are reliable in adverse environments. The systems may be feasible for satellite attitude controls and guidance computers for manned orbital stations.

Source record↗
NASA NTRS1967

Unidentified landmark navigation.

Unidentified landmark navigation from orbiting vehicle by computer simulation, noting instrumentation accuracies

COMPUTER SIMULATION↗