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NASA NTRS1994

Determination of ocean tides from the first year of TOPEX/POSEIDON altimeter measurements

An improved geocentric global ocean tide model has been determined using 1 year of TOPEX/POSEIDON altimeter measurements to provide corrections to the Cartwright and Ray (1991) model (CR91). The corrections were determined on a 3 deg x 3 deg grid using both the harmonic analysis method and the response method. The two approaches produce similar solutions. The effect on the tide solution of simultaneously adjusting radial orbit correction parameters using altimeter measurements was examined. Four semidiurnal (N(sub 2), M(sub 2), S(sub 2) and K(sub 2)), four diurnal (Q(sdub 1), O(sub 1), P(sub 1), and K(sub 1)), and three long-period (S(sub sa), M(sub m), and M(sub f)) constituents, along with the variations at the annual frequency, were included in the harmomnic analysis solution. The observed annual variations represents the first global measurement describing accurate seasonal changes of the ocean during an El Nino year. The corrections to the M(sub 2) constituent have an root mean square (RMS) of 3.6 cm and display a clear banding pattern with regional highs and lows reaching 8 cm. The improved tide model reduces the weighted altimeter crossover residual from 9.8 cm RMS, when the CR91 tide model is used, to 8.2 cm on RMS. Comparison of the improved model to pelagic tidal constants determined from 80 tide gauges gives RMS differences of 2.7 cm for M(sub 2) and 1.7 cm for K(sub 1). Comparable values when the CR91 model is used are 3.9 cm and 2.0 cm, respectively. Examination of TOPEX/POSEIDON sea level anomaly variations using the new tide model further confirms that the tide model has been improved.

Ma, X. C.↗

DOE OSTI2022

Chemical bonding in actinyl( V / VI ) dipyriamethyrin complexes for the actinide series from americium to californium: a computational investigation

The separation of minor actinides in their dioxocation (i.e., actinyl) form in high-valence oxidation states requires efficient ligands for their complexation. Here, in this work, we evaluate the complexation properties of actinyls including americyl, curyl, berkelyl, and californyl in their pentavalent and hexavalent oxidation states with the dipyriamethyrin ligand (L) using density functional theory calculations. The calculated bond parameters show shorter An&#x2550O yl bonds with covalent character and longer An–N bonds with ionic character. The bonding between the actinyl cation and the ligand anion shows a flow of charges from the ligand to actinyl in all [An V/VI O 2 –L] 1–/0 complexes. However, across the series, backdonation of charges from the metal to the ligand becomes prominent and stabilizes the complexes. The thermodynamic parameters in the gas phase and solution suggest that the complex formation reaction is spontaneous for [Cf V/VI O 2 –L] 1–/0 complexes and spontaneous at elevated temperatures (>298.15 K) for all other complexes. Spin–orbit corrections have a quantitative impact while the overall trend remains the same. Energy decomposition analysis (EDA) reveals that the interaction between actinyl and the ligand is mainly due to electrostatic contributions that decrease from Am to Cf along with an increase in orbital contributions due to the backdonation of charges from the actinyl metal center to the ligand that greatly stabilizes the Cf complex. The repulsive Pauli energy contribution is observed to increase in the case of [An V O 2 –L] 1– complexes from Am to Cf while a decrease is observed among [An VI O 2 –L] 0 complexes, showing minimum repulsion in [Cf VI O 2 –L] 0 complex formation. Overall, the hexavalent actinyl complexes show greater stability (increasing from Am to Cf) than their pentavalent counterparts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2007

Four-Formation In-Track Configuration Maintenance Strategy

The aim of this paper is to present the analysis conducted by CNES for the maintenance of a formation made of several LEO satellites (typically 4) in several planes (typically 2), 100 km or so apart from each other. The along-track separations between the satellites have to be controlled to within 15 km thanks to orbit correction maneuvers supposed to be performed every 2 weeks. The main difficulty is related to solar activity which is expected to be close to its maximum for the entire mission s lifespan. As a matter of fact, a high solar activity makes orbit prediction harder, and makes it impossible to keep the altitude of the formation constant. Thus, a specific relative maintenance strategy had to be devised in order to meet the mission's requirements. The first part provides a few elements on the mission analysis process that has taken place. The method used for the evaluation of the maneuver frequency is detailed, based on the evaluation of the effects of atmospheric drag on the orbit. The second part is dedicated to the maintenance strategy that has been designed, and particularly to the computation of the reference orbits and of the velocity increments that enable the in-track inter-satellite distances to be maintained within the desired bounds. Finally a few simulation results are presented; they enable the performance of the maintenance strategy to be checked in a more realistic context.

Lamy, Alain↗

DOE OSTI2017

Relativistic Corrections to the Energy of the Electron in a Hydrogenlike Atom

Using the previously found solution of the Dirac equation for an electron in the field of the nucleus (Ze), expressed in terms of the eigenfunction of the spin projection operator Σ{sub 3}, in the expansion in the small parameter (Zα), α = е{sup 2}/ħс ≈ 1/137, relativistic and spin-orbit corrections to the energy of the electron in a hydrogenlike atom are calculated, where the latter, in our view, are represented in an easier to visualize form in comparison with previously known classical results. This work may be of methodological interest in the sense of some modification of the corresponding sections of the traditional course on quantum mechanics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Shrinking Self-Interaction Errors with the Fermi–Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation

The self-interaction error (SIE) is one of the major drawbacks of practical exchange-correlation functionals for Kohn-Sham density functional theory. Despite this, the use of methods that explicitly remove SIE from approximate density functionals is scarce in the literature due to their relatively high computational cost and lack of consistent improvement over standard modern functionals. Here, we assess the performance of a novel approach recently proposed by Pederson, Ruzsinszky, and Perdew for performing self-interaction free calculations in density functional theory based on Fermi-orbitals. To this end, we employ test sets consisting of reaction energies that are considered particularly sensitive to SIE. We found that the parameter-free Fermi-Löwdin orbital self-interaction correction method combined with standard local spin density approximation (LSDA) and Perdew-Burke-Ernzerhof (PBE) functionals gives a much better estimate of reaction energies compared to their parent LSDA and PBE functionals for most of the reactions in these two sets. They also perform on par with the global PBE0 and range-separated LC-ωPBE hybrids, which partially eliminate the SIE by including Hartree-Fock exchange. This shows the potential of the Fermi-Löwdin orbital self-interaction corrected (FLOSIC) method for practical density functional calculations without SIE.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2013

Suomi NPP VIIRS Prelaunch and On-orbit Geometric Calibration and Characterization

The Visible Infrared Imager Radiometer Suite (VIIRS) sensor was launched 28 October 2011 on the Suomi National Polarorbiting Partnership (SNPP) satellite. VIIRS has 22 spectral bands covering the spectrum between 0.412 m and 12.01 m, including 16 moderate resolution bands (M-bands) with a spatial resolution of 750 m at nadir, 5 imaging resolution bands (I-bands) with a spatial resolution of 375 m at nadir, and 1 day-night band (DNB) with a near-constant 750 m spatial resolution throughout the scan. These bands are located in a visible and near infrared (VisNIR) focal plane assembly (FPA), a short- and mid-wave infrared (SWMWIR) FPA and a long-wave infrared (LWIR) FPA. All bands, except the DNB, are co-registered for proper environmental data records (EDRs) retrievals. Observations from VIIRS instrument provide long-term measurements of biogeophysical variables for climate research and polar satellite data stream for the operational communitys use in weather forecasting and disaster relief and other applications. Well Earth-located (geolocated) instrument data is important to retrieving accurate biogeophysical variables. This paper describes prelaunch pointing and alignment measurements, and the two sets of on-orbit correction of geolocation errors, the first of which corrected error from 1,300 m to within 75 m (20 I-band pixel size), and the second of which fine tuned scan angle dependent errors, bringing VIIRS geolocation products to high maturity in one and a half years of the SNPP VIIRS on-orbit operations. Prelaunch calibration and the on-orbit characterization of sensor spatial impulse responses and band-to-band co-registration (BBR) are also described.

Geolocation↗

DOE OSTI2015

Discrete restricted four-body problem: Existence of proof of equilibria and reproducibility of periodic orbits

We propose the discrete-time restricted four-body problem (d-R4BP), which approximates the orbits of the restricted four-body problem (R4BP). The d-R4BP is given as a special case of the discrete-time chain regularization of the general N-body problem published in Minesaki. Moreover, we analytically prove that the d-R4BP yields the correct orbits corresponding to the elliptic relative equilibrium solutions of the R4BP when the three primaries form an equilateral triangle at any time. Such orbits include the orbit of a relative equilibrium solution already discovered by Baltagiannis and Papadakis. Until the proof in this work, there has been no discrete analog that preserves the orbits of elliptic relative equilibrium solutions in the R4BP. For a long time interval, the d-R4BP can precisely compute some stable periodic orbits in the Sun–Jupiter–Trojan asteroid–spacecraft system that cannot necessarily be reproduced by other generic integrators.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

WISE J072003.20-084651.2B is a Massive T Dwarf

We present individual dynamical masses for the nearby M9.5+T5.5 binary WISE J072003.20-084651.2AB, a.k.a. Scholz’s star. Combining high-precision Canada–France–Hawaii Telescope/WIRCam photocenter astrometry and Keck adaptive optics resolved imaging, we measure the first high-quality parallactic distance ($6.80^{+0.05}_{-0.06}$ pc) and orbit ($8.06^{+0.24}_{-0.25}$yr period) for this system composed of a low-mass star and brown dwarf. We find a moderately eccentric orbit ($e = 0.240^{+0.009}_{-0.010}$), incompatible with previous work based on less data, and dynamical masses of 99 ± 6 M Jup and 66 ± 4 M Jup for the two components. The primary mass is marginally inconsistent (2.1σ) with the empirical mass–magnitude–metallicity relation and models of main-sequence stars. The relatively high mass of the cold (T eff = 1250 ± 40 K) brown dwarf companion indicates an age older than a few gigayears, in accord with age estimates for the primary star, and is consistent with our recent estimate of ≈70 M Jup for the stellar/substellar boundary among the field population. Our improved parallax and proper motion, as well as an orbit-corrected system velocity, improve the accuracy of the system’s close encounter with the solar system by an order of magnitude. WISE J0720-0846AB passed within 68.7 ± 2.0 kau of the Sun 80.5 ± 0.7 kyr ago, passing through the outer Oort cloud where comets can have stable orbits.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Error Correction for the JLEIC Ion Collider Ring

The sensitivity to misalignment, magnet strength error, and BPM noise is investigated in order to specify design tolerances for the ion collider ring of the Jefferson Lab Electron Ion Collider (JLEIC) project. Those errors, including horizontal, vertical, longitudinal displacement, roll error in transverse plane, strength error of main magnets (dipole, quadrupole, and sextupole), BPM noise, and strength jitter of correctors, cause closed orbit distortion, tune change, beta-beat, coupling, chromaticity problem, etc. These problems generally reduce the dynamic aperture at the Interaction Point (IP). According to real commissioning experiences in other machines, closed orbit correction, tune matching, beta-beat correction, decoupling, and chromaticity correction have been done in the study. Finally, we find that the dynamic aperture at the IP is restored. This paper describes that work.

Wei, Guohui↗

DOE OSTI2015

Beam Stability R&D for the APS MBA Upgrade

Beam diagnostics required for the APS Multi-bend acromat (MBA) are driven by ambitious beam stability requirements. The major AC stability challenge is to correct rms beam motion to 10% the rms beam size at the insertion device source points from0.01 to 1000 Hz. The vertical plane represents the biggest challenge forAC stability, which is required to be 400 nm rms for a 4-micron vertical beam size. In addition to AC stability, long-term drift over a period of seven days is required to be 1 micron or less. Major diagnostics R&D components include improved rf beam position processing using commercially available FPGA-based BPM processors, new X-ray beam position monitors based on hard X-ray fluorescence from copper and Compton scattering off diamond, mechanical motion sensing to detect and correct long-term vacuum chamber drift, a new feedback system featuring a tenfold increase in sampling rate, and a several-fold increase in the number of fast correctors and BPMs in the feedback algorithm. Feedback system development represents a major effort, and we are pursuing development of a novel algorithm that integrates orbit correction for both slow and fast correctors down to DC simultaneously. Finally, a new data acquisition system (DAQ) is being developed to simultaneously acquire streaming data from all diagnostics as well as the feedback processors for commissioning and fault diagnosis. Results of studies and the design effort are reported.

APS MBA Upgrade↗

NASA NTRS1995

Effects of target fragmentation on evaluation of LET spectra from space radiation in low-earth orbit (LEO) environment: impact on SEU predictions

Recent improvements in the radiation transport code HZETRN/BRYNTRN and galactic cosmic ray environmental model have provided an opportunity to investigate the effects of target fragmentation on estimates of single event upset (SEU) rates for spacecraft memory devices. Since target fragments are mostly of very low energy, an SEU prediction model has been derived in terms of particle energy rather than linear energy transfer (LET) to account for nonlinear relationship between range and energy. Predictions are made for SEU rates observed on two Shuttle flights, each at low and high inclination orbit. Corrections due to track structure effects are made for both high energy ions with track structure larger than device sensitive volume and for low energy ions with dense track where charge recombination is important. Results indicate contributions from target fragments are relatively important at large shield depths (or any thick structure material) and at low inclination orbit. Consequently, a more consistent set of predictions for upset rates observed in these two flights is reached when compared to an earlier analysis with CREME model. It is also observed that the errors produced by assuming linear relationship in range and energy in the earlier analysis have fortuitously canceled out the errors for not considering target fragmentation and track structure effects.

STS-51 Shuttle Project↗

NASA NTRS1995

Effects of Target Fragmentation on Evaluation of LET Spectra From Space Radiation in Low-Earth Orbit (LEO) Environment: Impact on SEU Predictions

Shinn, J. L.↗

DOE OSTI2019

Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments

Abstract Electron momentum spectroscopy, scanning tunneling microscopy, and photoelectron spectroscopy provide unique information about electronic structure, but their interpretation has been controversial. This essay discusses a framework for interpretation. Although this interpretation is not new, we believe it is important to present this framework in light of recent publications. The key point is that these experiments provide information about how the electron distribution changes upon ionization, not how electrons behave in the pre‐ionized state. Therefore, these experiments do not lead to a “selection of the correct orbitals” in chemistry and do not overturn the well‐known conclusion that both delocalized molecular orbitals and localized molecular orbitals are useful for interpreting chemical structure and dynamics. The two types of orbitals can produce identical total molecular electron densities and therefore molecular properties. Different types of orbitals are useful for different purposes.

Truhlar, Donald G.↗

DOE OSTI2019

Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments

Truhlar, Donald G.↗

NASA NTRS2015

A New Lunar Digital Elevation Model from the Lunar Orbiter Laser Altimeter and SELENE Terrain Camera

We present an improved lunar digital elevation model (DEM) covering latitudes within +/-60 deg, at a horizontal resolution of 512 pixels per degree ( approx.60 m at the equator) and a typical vertical accuracy approx.3 to 4 m. This DEM is constructed from approx.4.5 ×10(exp 9) geodetically-accurate topographic heights from the Lunar Orbiter Laser Altimeter (LOLA) onboard the Lunar Reconnaissance Orbiter, to which we co-registered 43,200 stereo-derived DEMs (each 1 deg×1 deg) from the SELENE Terrain Camera (TC) ( approx.10(exp 10) pixels total). After co-registration, approximately 90% of the TC DEMs show root-mean-square vertical residuals with the LOLA data of < 5 m compared to approx.50% prior to co-registration. We use the co-registered TC data to estimate and correct orbital and pointing geolocation errors from the LOLA altimetric profiles (typically amounting to < 10 m horizontally and < 1 m vertically). By combining both co-registered datasets, we obtain a near-global DEM with high geodetic accuracy, and without the need for surface interpolation. We evaluate the resulting LOLA + TC merged DEM (designated as "SLDEM2015") with particular attention to quantifying seams and crossover errors.

Barker, M. K.↗

NASA NTRS1973

Orbit improvement from satellite imaging data obtainable from outer planet missions.

Equations of motion are established for a dynamical system in which a spacecraft flies close to and interacts with an outer planet and one or more of its satellites. For the computation of the state and mass partials needed in a simultaneous orbit correction of n interacting bodies, a notably compact set of variational equations is derived. The above system of differential equations is integrated numerically on a computer. Spacecraft-satellite direction measurements accurate to plus or minus 10 sec were simulated along three representative trajectories (Mariner/Jupiter/Saturn 1977 missions) approaching Io, Titan, and Iapetus to within 41000, 13000, and 7000 km, respectively. The paper concludes with a brief discussion of the need for future work on the orbits of the satellites of the outer planets.

Aksnes, K.↗

DOE OSTI2014

On the spin separation of algebraic two-component relativistic Hamiltonians: Molecular properties

The idea for separating the algebraic exact two-component (X2C) relativistic Hamiltonians into spin-free (sf) and spin-dependent terms [Z. Li, Y. Xiao, and W. Liu, J. Chem. Phys. 137, 154114 (2012)] is extended to both electric and magnetic molecular properties. Taking the spin-free terms (which are correct to infinite order in α ≈ 1/137) as zeroth order, the spin-dependent terms can be treated to any desired order via analytic derivative technique. This is further facilitated by unified Sylvester equations for the response of the decoupling and renormalization matrices to single or multiple perturbations. For practical purposes, explicit expressions of order α{sup 2} in spin are also given for electric and magnetic properties, as well as two-electron spin-orbit couplings. At this order, the response of the decoupling and renormalization matrices is not required, such that the expressions are very compact and completely parallel to those based on the Breit-Pauli (BP) Hamiltonian. However, the former employ sf-X2C wave functions, whereas the latter can only use nonrelativistic wave functions. As the sf-X2C terms can readily be interfaced with any nonrelativistic program, the implementation of the O(α{sup 2}) spin-orbit corrections to sf-X2C properties requires only marginal revisions of the routines for evaluating the BP type of corrections.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2011

An Orbit And Dispersion Correction Scheme for the PEP II

To achieve optimum luminosity in a storage ring it is vital to control the residual vertical dispersion. In the original PEP storage ring, a scheme to control the residual dispersion function was implemented using the ring orbit as the controlling element. The 'best' orbit not necessarily giving the lowest vertical dispersion. A similar scheme has been implemented in both the on-line control code and in the simulation code LEGO. The method involves finding the response matrices (sensitivity of orbit/dispersion at each Beam-Position-Monitor (BPM) to each orbit corrector) and solving in a least squares sense for minimum orbit, dispersion function or both. The optimum solution is usually a subset of the full least squares solution. A scheme of simultaneously correcting the orbits and dispersion has been implemented in the simulation code and on-line control system for PEP-II. The scheme is based on the eigenvector decomposition method. An important ingredient of the scheme is to choose the optimum eigenvectors that minimize the orbit, dispersion and corrector strength. Simulations indicate this to be a very effective way to control the vertical residual dispersion.

43 PARTICLE ACCELERATORS↗