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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Kohn–Sham Density in a Slater Orbital Basis Set

Finite, atom-centered Slater basis sets are used to determine approximate Kohn–Sham molecular orbitals. This is achieved by minimizing the kinetic energy plus the sum-squared difference between the Kohn–Sham density and the full configuration interaction density. As a result of the finite basis, a weight factor is introduced to balance the two minimization components. Results herein show that this can be done systematically, without sensitive dependence on the choice of scaling factor. In addition, the algorithm is applied to the LiH diatomic for fractional electron counts, where stretching the bond introduces significant reorganization of the electron density. As a result, the analysis will show the correct KS orbital structure and reveal the effects of correlation and electron locality on the KS solutions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

A Many-Body Perturbation Theory Approach to Energy Band Alignment at the Crystalline Tetracene–Silicon Interface

Hybrid inorganic–organic semiconductor (HIOS) interfaces are of interest for new photovoltaic devices operating above the Shockley–Queisser limit. Predicting energy band alignment at the interfaces is crucial for their design, but represents a challenging problem due to the large scales of the system, the energy precision required and a wide range of physical phenomena that occur at the interface. To tackle this problem, many-body perturbation theory in the non-self-consistent GW approximation, orbital relaxation corrections for organic semiconductors, and line-up potential method for inorganic semiconductors which allows for tractable and accurate computing of energy band alignment in crystalline van-der-Waals hybrid inorganic–organic semiconductor interfaces are used. In this work, crystalline tetracene physisorbed on the clean hydrogen-passivated 1 × 2 reconstructed (100) silicon surface is studied. Using this computational approach, it is found that the energy band alignment is determined by an interplay of the mutual dynamic dielectric screening of two materials and the formation of a dipole layer due to a weak hybridization of atomic/molecular orbitals at the interface. The significant role of the exchange-correlation effects in predicting band offsets for the hybrid inorganic–organic semiconductor interfaces is also emphasized.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

The highly exothermic hydrogen abstraction reaction H 2 Te + OH → H 2 O + TeH: comparison with analogous reactions for H 2 Se and H 2 S

The “gold standard” CCSD(T) method is adopted along with the correlation consistent basis sets up to aug-cc-pV5Z-PP to study the mechanism of the hydrogen abstraction reaction H 2 Te + OH. Here, the predicted geometries and vibrational frequencies for reactants and products are in good agreement with the available experimental results. With the ZPVE corrections, the transition state in the favorable pathway of this reaction energetically lies 1.2 kcal mol -1 below the reactants, which is lower than the analogous relative energies for the H 2 Se + OH reaction (-0.7 kcal mol -1 ), the H 2 S + OH reaction (+0.8 kcal mol -1 ) and the H 2 O + OH reaction (+9.0 kcal mol -1 ). Accordingly, the exothermic reaction energies for these related reactions are predicted to be 47.8 (H 2 Te), 37.7 (H 2 Se), 27.1 (H 2 S), and 0.0 (H 2 O) kcal mol -1 , respectively. Geometrically, the low-lying reactant complexes for H 2 Te + OH and H 2 Se + OH are two-center three-electron hemibonded structures, whereas those for H 2 S + OH and H 2 O + OH are hydrogen-bonded. With ZPVE and spin–orbit coupling corrections, the relative energies for the reactant complex, transition state, product complex, and the products for the H 2 Te + OH reaction are estimated to be -13.1, -1.0, -52.0, and -52.6 kcal mol -1 , respectively. Finally, twenty-eight DFT functionals have been tested systematically to assess their ability in describing the potential energy surface of the H 2 Te + OH reaction. The best of these functionals for the corresponding energetics are -9.9, -1.4, -46.4, and -45.4 kcal mol -1 (MPWB1K), or -13.1, -2.4, -57.1, and -54.6 kcal mol -1 (M06-2X), respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

Earth Resources Technology Satellite Operations Control Center (OCC). ERTS-B flight activation plan

Included in this plan are general objectives through Day 7, operational guidelines and restraints. Following the activation of all subsystems (through Day 3), special series of payload operations were performed to obtain data samples for the different combinations of exposure/gain settings. This took place from Day 4 through Day 7. The Orbit Adjust was employed to perform vernier corrections after the orbit had been defined. The orbit data was collected through Day 3, with the corrections being made from Day 4 through Day 7. ERTS command auxiliary memory (ECAM) was turned on in Day 3 and the memory dumped to a narrow band tape recorder. A verification of memory was done in the off line mode. ECAM was not used in a payload support mode until Day 7.

Source record↗
DOE OSTI2024

Persistent global greening over the last four decades using novel long-term vegetation index data with enhanced temporal consistency

Advanced Very High-Resolution Radiometer (AVHRR) satellite observations have provided the longest global daily records from 1980s, but the remaining temporal inconsistency in vegetation index datasets has hindered reliable assessment of vegetation greenness trends. To tackle this, we generated novel global long-term Normalized Difference Vegetation Index (NDVI) and Near-Infrared Reflectance of vegetation (NIRv) datasets derived from AVHRR and Moderate Resolution Imaging Spectroradiometer (MODIS). We addressed residual temporal inconsistency through three-step post processing including cross-sensor calibration among AVHRR sensors, orbital drifting correction for AVHRR sensors, and machine learning-based harmonization between AVHRR and MODIS. After applying each processing step, we confirmed the enhanced temporal consistency in terms of detrended anomaly, trend and interannual variability of NDVI and NIRv at calibration sites. Our refined NDVI and NIRv datasets showed a persistent global greening trend over the last four decades (NDVI: 0.0008 yr -1 ; NIRv: 0.0003 yr -1 ), contrasting with those without the three processing steps that showed rapid greening trends before 2000 (NDVI: 0.0017 yr -1 ; NIRv: 0.0008 yr -1 ) and weakened greening trends after 2000 (NDVI: 0.0004 yr -1 ; NIRv: 0.0001 yr -1 ). These findings highlight the importance of minimizing temporal inconsistency in long-term vegetation index datasets, which can support more reliable trend analysis in global vegetation response to climate changes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Design of a low-emittance lattice for 3.5 GeV synchrotron light source

We investigate a lattice design for a low-emittance, high-brilliance intermediate energy synchrotron light source that is being intensively performed in the world. We present the design results in detail for a non-achromatic double bend achromat lattice with an emittance of 1.1 nm and 597.6 m circumference. Each superperiod has 4 straight sections, 7 m, 5.4 m, and 2 × 2.8 m in length, giving a total of 60 straight sections in the ring. The lattice is designed to be flexible and also provides an achromatic optics with an emittance of 3.2 nm. The lattice provides high brilliance at a photon energy of a few tens of keV, which meets the requirements of hard X-ray synchrotron radiation users. We investigated the dynamic aperture in the lattice with machine errors using a simulation method that achieves the optimal tune for the ring. The low-emittance lattice provides sufficient dynamic aperture after closed orbit distortion correction. We show an estimate of variations of emittance, energy spread, and dynamic aperture due to a wiggler in the straight sections. We present the design of an injection scheme for full energy injection, the space allocation in injection section, and the particle dynamics of injected beam. Particle tracking after beam injection was performed to examine the validity of the injection scheme. Our design lattice shows good optimization in terms of the emittance, number of straight sections, brilliance, and circumference as a light source for 3.5 GeV beam energy.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Charge transfer excitation energies from ground state density functional theory calculations

Calculating charge transfer (CT) excitation energies with high accuracy and low computational cost is a challenging task. Kohn-Sham density functional theory (KS-DFT), due to its efficiency and accuracy, has achieved great success in describing ground state problems. To extend to excited state problems, our group recently demonstrated an approach with good numerical results to calculate low-lying and Rydberg excitation energies of an N-electron system from a ground state KS or generalized KS calculations of an (N-1)-electron system via its orbital energies. In the present work, we explore further the same methodology to describe CT excitations. Numerical results from this work show that performance of conventional density functional approximations (DFAs) is not as good for CT excitations as for other excitations due to the delocalization error. Applying localized orbital scaling correction (LOSC) to conventional DFAs, a recently developed method in our group to effectively reduce the delocalization error, can improve the results. Overall, the performance of this methodology is better than time dependent DFT (TDDFT) with conventional DFAs. In addition, it shows that results from LOSC-DFAs in this method reach similar accuracy to other methods, such as ΔSCF, G 0 W 0 with Bethe-Salpeter equations, particle-particle random phase approximation, and even high-level wavefunction methods like CC2. Our analysis shows that the correct 1/R trend for CT excitation can be captured from LOSC-DFA calculations, stressing that the application of DFAs with the minimal delocalization error is essential within this methodology. This work provides an efficient way to calculate CT excitation energies from ground state DFT.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Neutral beam prompt loss in LTX-β

Prompt loss of beam injected fast ions approaches 100% in lithium tokamak experiment-beta (LTX-β) discharges, though significantly improved confinement is expected for the higher current plasmas made available by a recent upgrade to the Ohmic heating power supply. Modeling of fast ions using TRANSP/NUBEAM finds a maximum coupled beam fraction of 76% at the near-term limits of the LTX-β operating space. The full ion orbit code POET is employed to validate NUBEAM results against possible non-adiabatic effects on fast ion orbits, but corrections to the prompt loss fraction due to collisionless transport are found to be small. The graphical method code CONBEAM is used to investigate the topology of fast ion phase space as it relates to neutral beam deposition, and counter-injected NBI is considered as a way to access a region of high field side beam deposition. A metric is developed within the CONBEAM using a beam filament model to estimate the prompt loss fraction and shown to agree well with both POET and NUBEAM, enabling near real-time analysis and potential feedback to operators between plasma discharges.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Toroidal modeling of energetic passing particle drift kinetic effects on tearing mode stability

Abstract Drift kinetic effects of the neutral beam injection induced passing energetic particles (EPs) on the linear stability of the n = 1 tearing mode (TM) (with the dominant poloidal harmonic of m = 2) are numerically investigated utilizing the MARS-K code (Liu et al 2008 Phys. Plasmas 15 112503), in a tokamak plasma with finite equilibrium pressure and anisotropic thermal transport. In the low plasma pressure regime, it is found that co- (counter-) passing EPs stabilize (destabilize) the TM, agreeing with previous studies. However, as the plasma pressure increases beyond a critical value, it is found that co-passing EPs also destabilize the mode. An in-depth analysis reveals that the net effect of co-passing EPs is a result of competition between the stabilizing contribution from the non-adiabatic drift kinetic terms and the destabilizing contribution associated with adiabatic terms, with the latter becoming more dominant at higher equilibrium pressure. Non-perturbative magnetohydrodynamic-kinetic hybrid modeling also finds that co- and counter-passing EPs modify the TM eigenfunction differently, with the counter-passing EPs enhancing the sideband harmonics. Furthermore, effects of the plasma resistivity and toroidal rotation, as well as that of the equilibrium distribution of EPs in the particle pitch angle space, are also investigated, showing asymmetric results on the TM stability between the co- and counter-passing EPs. The first order finite orbit width correction is found to be stabilizing with co-passing EPs and destabilizing with counter-passing particles. Finally, drift resonances between passing EPs and the TM induce finite frequency to the mode and generate finite net torques inside the plasma, due to the neoclassical toroidal viscosity and the Reynolds stress associated with 3D perturbations.

Physics↗
NASA NTRS1970

On the matrizant of the two-body problem

Matrizant of two body problem or integrable dynamic system for applications to computing perturbations and differential correction of orbits with observations

Broucke, R. A.↗
NASA NTRS1972

Navigation of 1975 Mars Viking mission.

This paper describes the Viking mission objectives and overall navigation profile from trans-Mars injection through the post-landing station-keeping phase. Included are interplanetary trajectory corrections, Mars orbit insertion, satellite orbit trims to acquire the landing site, lander separation and deorbit, entry, landing, and, finally, orbiter station keeping with the lander. The broad spectrum of navigation activities has strongly influenced the design of the Viking spacecraft and mission. The paper discusses fuel requirements to account for trajectory dispersions and uncertainties, requirements for navigation hardware and software, expected inflight uncertainties, satellite orbit adjustment for landing site acquisition, lander targeting techniques, lander trajectory reconstruction, and lander position determination.

Kohlhase, C. E.↗
NASA NTRS1973

New approach to cosmic-ray diffusion theory.

We have investigated a new approach to deriving a diffusion equation for charged particles in a static, random magnetic field. Our method incorporates essential effects of the magnetic fluctuations in the lowest order particle orbits. Significant corrections to the usual quasilinear diffusion coefficient for cosmic rays with pitch angles near 90 deg are a consequence. Monte Carlo results bear out the validity of our theory.

Jones, F. C.↗
NASA NTRS1974

The photoelectric spectroheliometer on ATM

The Harvard College Observatory instrument on the Skylab Apollo Telescope Mount is a photoelectric spectroheliometer designed to obtain up to seven simultaneous spectroheliograms in the range between 280 and 1340 A with a spatial resolution of 5 arc sec, as well as spectral scans with a resolution of 1.6 A over the same range of wavelengths. The optical schematic of the instrument is illustrated and discussed. Because of its large size, the instrument has a sensitivity far greater than that of any other EUV spectroheliometer flown to date. The instrument has operated correctly in orbit since May 1973. Valuable data have been obtained during this period on a variety of solar phenomena, on the comet Kohoutek, and on the atmospheres of the earth and Mercury. The instrument was successfully recalibrated in orbit by comparing the response with that of recently calibrated spectroheliometers flown on sounding rockets.

Reeves, E. M.↗
NASA NTRS1974

Initial results from the EUV spectroheliometer on ATM

The Harvard College Observatory photoelectric spectroheliometer on the Apollo Telescope Mount operated correctly in orbit from May 29, 1973 to Feb. 7, 1974. During this period many thousands of spatial and spectral scans at extreme ultraviolet wavelengths were recorded during observations of a variety of solar features. The construction and modes of operation of the instrument are outlined and the principal scientific results from a preliminary analysis of the data are described.

Reeves, E. M.↗
NASA NTRS1976

Initial results from the EUV spectroheliometer on ATM

The Harvard College Observatory photoelectric spectroheliometer on the Apollo Telescope Mount operated correctly in orbit from May 29, 1973 to February 7, 1974. During this period, many thousands of spatial and spectral scans at extreme ultraviolet wavelengths were recorded during observations of a variety of solar features. The construction and modes of operation of the instrument are outlined, and the principal scientific results from a preliminary analysis of the data are described.

Reeves, E. M.↗