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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS1997

Rubidium Ultra-Stable Oscillators at Titan: The Huygens Doppler Wind Experiment

The Doppler Wind Experiment (DWE) is one of six investigations to be performed during the Titan atmospheric descent of the ESA Huygens Probe. The primary scientific objective is to measure the direction and strength of Titan's zonal winds with an accuracy better than 1 m/s. The Probe's wind-induced horizontal motion will be derived from the residual Doppler shift of its S-band radio link to the Cassini Orbiter, corrected for all known orbit and propagation effects, from the beginning of the mission (altitude: approx. 160 km) down to impact on the surface. The DWE Instrumentation consists of Rb-based Ultra-Stable Oscillators used to: (1) generate the transmitted signal from the Probe and (2) extract the frequency of the received signal on the Orbiter. The capabilities of these USOs under the rugged experimental conditions on Titan and some results from the DWE pre-launch test program are described.

Bird, M. K.↗
DOE OSTI2020

Fractional occupation numbers and self-interaction correction-scaling methods with the Fermi-Löwdin orbital self-interaction correction approach

In this work, we present a new assessment of the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) approach with an emphasis on its performance for predicting energies as a function of fractional occupation numbers (FONs) for various multielectron systems. Our approach is implemented in the massively parallelized NWChem quantum chemistry software package and has been benchmarked on the prediction of total energies, atomization energies, and ionization potentials of small molecules and relatively large aromatic systems. Within our study, we also derive an alternate expression for the FLO-SIC energy gradient expressed in terms of gradients of the Fermi-orbital eigenvalues and revisit how the FLO-SIC methodology can be seen as a constrained unitary transformation of the canonical Kohn–Sham orbitals. Finally, we conclude with calculations of energies as a function of FONs using various SIC-scaling methods to test the limits of the FLO-SIC formalism on a variety of multielectron systems. We find that these relatively simple scaling methods do improve the prediction of total energies of atomic systems as well as enhance the accuracy of energies as a function of FONs for other multielectron chemical species.

fractional occupation number↗
DOE OSTI2015

Reliable Potential Energy Surfaces for the Reactions of H 2 O with ThO 2 , PaO 2 + , UO 2 2+ , and UO 2 +

The potential energy surfaces for the reactions of H 2 O with ThO 2 , PaO 2 + , UO 2 2+ , and UO 2 + have been calculated at the coupled cluster CCSD(T) level extrapolated to the complete basis set limit with additional corrections including scalar relativistic and spin-orbit. The reactions proceed by the formation of an initial Lewis acid-base adduct (H 2 O)AnO 2 0/+/2+ followed by a proton transfer to generate the dihydroxide AnO(OH) 2 0/+/2+ . The results are in excellent agreement with mass spectrometry experiments and prior calculations of hydrolysis reactions of the group 4 transition metal dioxides MO 2 . The differences in the energies of the stationary points on the potential energy surface are explained in terms of the charges on the system and the populations on the metal center. The use of an improved starting point for the coupled cluster CCSD(T) calculations based on density functional theory with the PW91 exchange-correlation functional or Brueckner orbitals is described. The importance of including second-order spin-orbit corrections for closed-shell molecules is also described. These improvements in the calculations are then correlated with the 5f populations on the actinide.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

CEPC booster design study

In September 2012, Chinese scientists proposed a Circular Electron Positron Collider (CEPC) in China at 240 GeV center-of-mass energy for Higgs studies. The booster provides 120 GeV electron and positron beams to the CEPC collider for top-up injection at 0.1 Hz. The design of the full energy booster ring of the CEPC is a challenge. The ejected beam energy is 120 GeV and the injected beam energy is 6 GeV. Here in this paper we describe two alternative schemes, the wiggler bend scheme and the normal bend scheme. For the wiggler bend scheme, we propose to operate the booster ring as a large wiggler at low energy and as a normal ring at high energy to avoid the problem of very low dipole magnet fields. Finally, for the normal bend scheme, we implement the orbit correction to correct the earth field.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1971

Astrodynamics. Volume 1 - Orbit determination, space navigation, celestial mechanics.

Essential navigational, physical, and mathematical problems of space exploration are covered. The introductory chapters dealing with conic sections, orientation, and the integration of the two-body problem are followed by an introduction to orbit determination and design. Systems of units and constants, as well as ephemerides, representations, reference systems, and data are then dealt with. A detailed attention is given to rendezvous problems and to differential processes in observational orbit correction, and in rendezvous or guidance correction. Finally, the Laplacian methods for determining preliminary orbits, and the orbit methods of Lagrange, Gauss, and Gibbs are reviewed.

Herrick, S.↗
DOE OSTI2018

Analytic atomic gradients in the fermi‐löwdin orbital self‐interaction correction

We derived, implemented, and thoroughly tested the complete analytic expression for atomic forces, consisting of the Hellmann‐Feynman term and the Pulay correction, for the Fermi‐Löwdin orbital self‐interaction correction (FLO‐SIC) method. Analytic forces are shown to be numerically accurate through an extensive comparison to forces obtained from finite differences. Using the analytic forces, equilibrium structures for a small set of molecules were obtained. This work opens the possibility of routine self‐interaction free geometrical relaxations of molecules using the FLO‐SIC method. © 2018 Wiley Periodicals, Inc.

Trepte, Kai↗
DOE OSTI2022

Interaction of Th with H 0/–/+ : Combined Experimental and Theoretical Thermodynamic Properties

In this work, high-level electronic structure calculations of the lowlying energy electronic states for ThH, ThH – , and ThH + are reported and compared to experimental measurements. The inclusion of spin–orbit coupling is critical to predict the ground-state ordering as inclusion of spin–orbit switches the coupled-cluster CCSD(T) ordering of the two lowest energy states for ThH and ThH + . At the multireference spin–orbit SO-CASPT2 level, the ground states of ThH, ThH – , and ThH + are predicted to be the 2 Δ 3/2 , 3 Φ 2 , and 3 Δ 1 states, respectively. The adiabatic electron affinity is calculated to be 0.820 eV, and the vertical detachment energy is calculated to be 0.832 eV in comparison to an experimental value of 0.87 ± 0.02 eV. The observed ThH – photoelectron spectrum has many transitions, which approximately correlate with excitations of Th + and/or Th. The adiabatic ionization energy of ThH including spin–orbit corrections is calculated to be 6.181 eV. The natural bond orbital results are consistent with a significant contribution of the Th + H – ionic configuration to the bonding in ThH. The bond dissociation energies for ThH, ThH – , and ThH + using the Feller–Peterson–Dixon approach were calculated to be similar for all three molecules and lie between 259 and 280 kJ/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

Radiation Propulsion For Maintaining Orbits

Brief report proposes radiative propulsion systems for maintaining precise orbits of spacecraft. Radiation from electrical heaters directed outward by paraboloidal reflectors to produce small forces to oppose uncontrolled drag and solar-radiative forces perturbing orbits. Minimizes or eliminates need to fire rocket thrusters to correct orbits.

Richter, Robert↗
NASA NTRS1981

Pinhole/coronograph pointing control system integration and noise reduction analysis

The Pinhole Occulter Facility (P/OF) is a Space Shuttle based experiment for the production of solar coronographics and hard X-ray images. The system is basically pinhole camera utilizing a deployable 50-m flexible boom for separating the pinholes and coronograph shields from the recording devices located in the Shuttle bay. At the distal end of the boom from the Shuttle is a 25 kg mask containing pinholes and coronograph shields. At the proximal end the detectors are located and mounted, along with the deployable boom, to the ASPS gimbal pointing system (AGS). The mask must be pointed at the Sun with a high degree of pointing stability and accuracy to align the axes of the detectors with the pinholes and shields. Failure to do so will result in a blurring of the images on the detectors and a loss of resolution. Being a Shuttle based experiment, the system will be subjected to the disturbances of the Shuttle. The worst of these is thruster firing for orbit correction; the Shuttle uses a bang-bang thruster control system to maintain orbit to within preset limits. Other disturbances include man motion, motion induced by other systems, and gravity gradient torques.

Greene, M.↗
DOE OSTI2013

Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C 2

The diatomic carbon molecule has a complex electronic structure with a large number of low-lying electronic excited states. In this work, the potential energy curves (PECs) of the four lowest lying singlet states (X-1 Sigma(+)(g), A(1)Pi(u), B-1 Delta(g), and B'(1)Sigma(+)(g)) were obtained by high-level ab initio calculations. Valence electron correlation was accounted for by the correlation energy extrapolation by intrinsic scaling (CEEIS) method. Additional corrections to the PECs included core-valence correlation and relativistic effects. Spin-orbit corrections were found to be insignificant. The impact of using dynamically weighted reference wave functions in conjunction with CEEIS was examined and found to give indistinguishable results from the even weighted method. The PECs showed multiple curve crossings due to the B-1 Delta(g) state as well as an avoided crossing between the two (1)Sigma(+)(g) states. Vibrational energy levels were computed for each of the four electronic states, as well as rotational constants and spectroscopic parameters. Comparison between the theoretical and experimental results showed excellent agreement overall. Equilibrium bond distances are reproduced to within 0.05 %. The dissociation energies of the states agree with experiment to within similar to 0.5 kcal/mol, achieving "chemical accuracy." Vibrational energy levels show average deviations of similar to 20 cm(-1) or less. The B-1 Delta(g) state shows the best agreement with a mean absolute deviation of 2.41 cm(-1). Calculated rotational constants exhibit very good agreement with experiment, as do the spectroscopic constants.

36 MATERIALS SCIENCE↗
DOE OSTI2018

On the Question of the Total Energy in the Fermi–Löwdin Orbital Self-Interaction Correction Method

The Fermi-Löwdin orbital self-interaction correction (FLOSIC) formalism is a novel method for implementing the Perdew-Zunger self-interaction correction (PZ-SIC) in density functional theory calculations. In this paper we consider how the use of Fermi orbitals affects total energies and other calculated properties compared to a standard approach to PZ-SIC that utilizes the localization equation conditions. Here, we directly compare the results of the two methods using identical basis sets and numerical techniques in calculations for isolated atoms up to Kr and for a large test set of molecules. We find differences in total energies that increase with increasing atomic number and show that these differences can be traced to a less negative SIC correction for the 1s orbital in FLOSIC. Importantly, energies for highest occupied orbitals and molecular atomization energies are nearly identical in the two methods.

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

Guided Ion Beam and Quantum Chemical Investigation of the Thermochemistry of Thorium Dioxide Cations: Thermodynamic Evidence for Participation of f Orbitals in Bonding

Kinetic energy dependent reactions of ThO + with O 2 are studied using a guided ion beam tandem mass spectrometer. The formation of ThO 2 + in the reaction of ThO + with O 2 is observed to be slightly endothermic and also exhibits two obvious features in the cross section. These kinetic energy dependent cross sections were modeled to determine a 0 K bond dissociation energy of D 0 (OTh + - O) = 4.94 ± 0.06 eV. This value is slightly larger but within experimental uncertainty of less precise previously reported experimental values. The higher energy feature in the ThO 2 + cross section was also analyzed and suggests formation of an excited state of the product ion lying 3.1 ± 0.2 eV above the ground state. Additionally, the thermochemistry of ThO 2 + was explored by quantum chemical calculations, including a full Feller-Peterson-Dixon (FPD) composite approach with correlation contributions up to CCSDT(Q) and four-component spin-orbit corrections, as well as more approximate CCSD(T) calculations including semiempirical estimates of spin-orbit energy contributions. The FPD approach predicts D 0 (OTh + -O) = 4.87 ± 0.04 eV, in good agreement with the experimental value. Analogous FPD results for ThO+, ThO, and ThO 2 are also presented, including ionization energies for both ThO and ThO 2 . The ThO 2 + bond energy is larger than those of its transition metal congeners, TiO 2 + and ZrO 2 + , which can be attributed partially to an actinide contraction, but also to contributions from the participation of f orbitals on thorium that are unavailable to the transition metal systems.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗