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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

An extended N-H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase

The protein microenvironment surrounding the flavin cofactor in flavoenzymes is key to the efficiency and diversity of reactions catalysed by this class of enzymes. X-ray diffraction structures of oxidoreductase flavoenzymes have revealed recurrent features which facilitate catalysis, such as a hydrogen bond between a main chain nitrogen atom and the flavin redox center (N5). A neutron diffraction study of cholesterol oxidase has revealed an unusual elongated main chain nitrogen to hydrogen bond distance positioning the hydrogen atom towards the flavin N5 reactive center. Investigation of the structural features which could cause such an unusual occurrence revealed a positively charged lysine side chain, conserved in other flavin mediated oxidoreductases, in a second shell away from the FAD cofactor acting to polarize the peptide bond through interaction with the carbonyl oxygen atom. Double-hybrid density functional theory calculations confirm that this electrostatic arrangement affects the N-H bond length in the region of the flavin reactive center. We propose a novel second-order partial-charge interaction network which enables the correct orientation of the hydride receiving orbital of N5. The implications of these observations for flavin mediated redox chemistry are discussed.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1992

Pinhole cameras as sensors for atomic oxygen in orbit: Application to attitude determination of the LDEF

Images produced by pinhole cameras using film sensitive to atomic oxygen provide information on the ratio of spacecraft orbital velocity to the most probable thermal speed of oxygen atoms, provided the spacecraft orientation is maintained stable relative to the orbital direction. Alternatively, information on the spacecraft attitude relative to the orbital velocity can be obtained, provided that corrections are properly made for thermal spreading and a corotating atmosphere. The Long Duration Exposure Facility (LDEF) orientation, uncorrected for a corotating atmosphere, was determined to be yawed 8.0 +/- 0.4 degrees from its nominal attitude, with an estimated +/- 0.35 degree oscillation in yaw. The integrated effect of inclined orbit and corotating atmosphere produces an apparent oscillation in the observed yaw direction, suggesting that the LDEF attitude measurement will indicate even better stability when corrected for a corotating atmosphere. The measured thermal spreading is consistent with major exposure occurring during high solar activity, which occurred late during the LDEF mission.

Peters, Palmer N.↗
NASA NTRS1977

Effects of tropospheric and ionospheric refraction errors in the utilization of GEOS-C altimeter data

The effects of tropospheric and ionospheric refraction errors are analyzed for the GEOS-C altimeter project in terms of their resultant effects on C-band orbits and the altimeter measurement itself. Operational procedures using surface meteorological measurements at ground stations and monthly means for ocean surface conditions are assumed, with no corrections made for ionospheric effects. Effects on the orbit height due to tropospheric errors are approximately 15 cm for single pass short arcs (such as for calibration) and 10 cm for global orbits of one revolution. Orbit height errors due to neglect of the ionosphere have an amplitude of approximately 40 cm when the orbits are determined from C-band range data with predominantly daylight tracking. Altimeter measurement errors are approximately 10 cm due to residual tropospheric refraction correction errors. Ionospheric effects on the altimeter range measurement are also on the order of 10 cm during the GEOS-C launch and early operation period.

Goad, C. C.↗
NASA NTRS1991

Pinhole cameras as sensors for atomic oxygen in orbit; application to attitude determination of the LDEF

Images produced by pinhole cameras using film sensitive to atomic oxygen provide information on the ratio of spacecraft orbital velocity to the most probable thermal speed of oxygen atoms, provided the spacecraft orientation is maintained stable relative to the orbital direction. Alternatively, as it is described, information on the spacecraft attitude relative to the orbital velocity can be obtained, provided that corrections are properly made for thermal spreading and a co-rotating atmosphere. The LDEF orientation, uncorrected for a co-rotating atmosphere, was determined to be yawed 8.0 minus/plus 0.4 deg from its nominal attitude, with an estimated minus/plus 0.35 deg oscillation in yaw. The integrated effect of inclined orbit and co-rotating atmosphere produces an apparent oscillation in the observed yaw direction, suggesting that the LDEF attitude measurement will indicate even better stability when corrected for a co-rotating atmosphere. The measured thermal spreading is consistent with major exposure occurring during high solar activity, which occurred late during the LDEF mission.

Peters, Palmer N.↗
DOE OSTI2013

Energy level alignment and quantum conductance of functionalized metal-molecule junctions: Density functional theory versus GW calculations

We study the effect of functional groups (CH{sub 3}*4, OCH{sub 3}, CH{sub 3}, Cl, CN, F*4) on the electronic transport properties of 1,4-benzenediamine molecular junctions using the non-equilibrium Green function method. Exchange and correlation effects are included at various levels of theory, namely density functional theory (DFT), energy level-corrected DFT (DFT+Σ), Hartree-Fock and the many-body GW approximation. All methods reproduce the expected trends for the energy of the frontier orbitals according to the electron donating or withdrawing character of the substituent group. However, only the GW method predicts the correct ordering of the conductance amongst the molecules. The absolute GW (DFT) conductance is within a factor of two (three) of the experimental values. Correcting the DFT orbital energies by a simple physically motivated scissors operator, Σ, can bring the DFT conductances close to experiments, but does not improve on the relative ordering. We ascribe this to a too strong pinning of the molecular energy levels to the metal Fermi level by DFT which suppresses the variation in orbital energy with functional group.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Photoionization of the O 2 molecule

Ground state total and partial photoionization cross sections of the O 2 molecule have been produced with the configuration-average distorted-wave (CADW) approximation, and an energy-corrected pseudo independent-atom (PIA) method. The PIA approach is based on molecular orbitals expressed as a linear combination of atomic orbitals, and utilizes the corresponding atomic-orbital photoionization cross sections. Here we use an energy-corrected PIA approach with atomic photoionization cross sections computed using a CADW method. Our results are found to be in good agreement with photoionization measurements across a wide photon energy range, and in reasonably good agreement with the CADW calculations.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2021

MODIS Thermal Emissive Bands Calibration Improvements for Collection 7

The MODIS thermal emissive bands (TEB) radiometric calibration uses a quadratic function for the instrument response, and the calibration coefficients look-up tables (LUTs) are updated using the response of an on-board blackbody (BB). After more than 21 and 19 years on-orbit, the TEB performances for Terra and Aqua MODIS have been generally stable. However, contamination from electronic crosstalk, a known issue since prelaunch, has affected the L1B image quality and measurement accuracy. In addition to the photovoltaic (PV) longwave infrared (LWIR) bands crosstalk correction included in Terra MODIS Collection 6.1 (C6.1), a crosstalk correction for select detectors in the Terra and Aqua mid-wave infrared (MWIR) and Aqua PV LWIR bands are applied in C7. The mission-long crosstalk coefficients for the selected detectors are derived and populated in the form of LUTs. The crosstalk correction is applied to both on-orbit calibration and the algorithm used to generate Earth-view L1B products. Among these detectors, the Aqua MODIS band 24 detector 1 crosstalk has the largest impact on image quality, with striping observed over cold scenes for both Terra and Aqua MODIS. The images of C7 L1B and C6.1 are compared to assess the impact of the correction. Additional assessments using Earthview measurements and inter-comparison also revealed the need for improvement of calibration stability and consistence for select bands. Additional improvements for long-term stability and mirror side consistence were developed using quasideep convective clouds (qDCC), Dome-C, ocean, desert, and inter-comparison with other instruments.

MODIS↗
NASA NTRS2002

The Maneuver Planning Process for the Microwave Anisotropy Probe (MAP) Mission

The Microwave Anisotropy Probe (MAP) was successfully launched from Kennedy Space Center's Eastern Range on June 30, 2001. MAP will measure the cosmic microwave background as a follow up to NASA's Cosmic Background Explorer (COBE) mission from the early 1990's. MAP will take advantage of its mission orbit about the Sun-Earth/Moon L2 Lagrangian point to produce results with higher resolution, sensitivity, and accuracy than COBE. A strategy comprising highly eccentric phasing loops with a lunar gravity assist was utilized to provide a zero-cost insertion into a lissajous orbit about L2. Maneuvers were executed at the phasing loop perigees to correct for launch vehicle errors and to target the lunar gravity assist so that a suitable orbit at L2 was achieved. This paper will discuss the maneuver planning process for designing, verifying, and executing MAP's maneuvers. A discussion of the tools and how they interacted will also be included. The maneuver planning process was iterative and crossed several disciplines, including trajectory design, attitude control, propulsion, power, thermal, communications, and ground planning. Several commercial, off-the-shelf (COTS) packages were used to design the maneuvers. STK/Astrogator was used as the trajectory design tool. All maneuvers were designed in Astrogator to ensure that the Moon was met at the correct time and orientation to provide the energy needed to achieve an orbit about L2. The Mathworks Matlab product was used to develop a tool for generating command quaternions. The command quaternion table (CQT) was used to drive the attitude during the perigee maneuvers. The MatrixX toolset, originally written by Integrated Systems, Inc., now distributed by Mathworks, was used to create HiFi, a high fidelity simulator of the MAP attitude control system. HiFi was used to test the CQT and to make sure that all attitude requirements were met during the maneuver. In addition, all ACS data plotting and output were generated in MatrixX. A final test used FlatSat, a real-time hardware-in-the-loop simulator, which used identical MAP flight code to simulate operations on the spacecraft. Simulations in FlatSat allowed the MAP team to verify maneuver commands, timing, and spacecraft configuration before the commands were sent up to the spacecraft for execution. The MAP maneuver team successfully pieced together all of these COTS tools for designing MAP's maneuvers and MAP is now collecting data at L2.

Mesarch, Michael A.↗
DOE OSTI2023

Effects of a 4.3T superconducting wiggler on the electron beam optics and dynamics at NSLS-II

A superconducting wiggler (SCW) with a peak field of 4.3 T has recently been installed at NSLS-II. The wiggler generates a high-flux X-ray beam with a photon energy range from 20 keV to 200 keV for the High Energy Engineering X-ray Scattering beamline. This device induces significant distortions in the electron beam orbit and optics. Here, we have corrected these adverse effects using feed-forward tables. The effects of the SCW on the electron beam emittance, energy spread, and bunch length were calculated and measured. The beam-induced heating of the cryogenic vacuum chamber was also studied. Finally, the superconducting wiggler has been commissioned for user operations.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Communication: Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo

We introduce an algorithm for accurate, systematic, and scalable computation of interatomic forces within the auxiliary-field quantum Monte Carlo (AFQMC) method. The algorithm relies on the Hellmann-Feynman theorem and incorporates Pulay corrections in the presence of atomic orbital basis sets. We benchmark the technique for small molecules by comparing the computed forces with the derivatives of the AFQMC potential energy surface and by direct comparison with other quantum chemistry methods. Furthermore, we perform geometry optimizations using the steepest descent algorithm in larger molecules. With realistic basis sets, we obtain equilibrium geometries in agreement, within statistical error bars, with experimental values. The increase in computational cost for computing forces in this approach is only a small prefactor over that of calculating the total energy. This paves the way for a general and efficient method for geometry optimization and molecular dynamics within AFQMC.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

The effect of self-interaction error on electrostatic dipoles calculated using density functional theory

Spurious electron self-interaction in density functional approximations (DFAs) can lead to inaccurate predictions of charge transfer in heteronuclear molecules that manifest as errors in calculated electrostatic dipoles. Here we show the magnitude of these errors on dipoles computed for a diverse set of 47 molecules taken from the recent benchmark study of Hait and Head-Gordon. We compare results of Perdew-Wang local spin density approximation (PW92), Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA), and strongly constrained and appropriatedly normed (SCAN) meta-GGA dipole calculations, along with those of their respective self-interaction-corrected (SIC) counterparts, to reference values from accurate wave function-based methods. The SIC calculations were carried out using the Fermi-Löwdin orbital (FLO-SIC) approach. We find that correcting for self-interaction generally increases the degree of charge transfer, thereby increasing the size of calculated dipole moments. The FLO-SIC-PW92 and FLO-SIC-PBE dipoles are in better agreement with reference values than their uncorrected DFA counterparts, particularly for strongly ionic molecules where significant improvement is seen. Applying FLO-SIC to SCAN does not improve dipole values overall. In addition, we show that removing self-interaction improves the description of the dipole for stretched-bond geometries and recovers the physically correct separated atom limit of zero dipole. Finally, we find that the best agreement between the FLO-SIC-DFA and reference dipoles occurs when the molecular geometries are optimized using the FLO-SIC-DFA.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Direct Extraction of Excitation Energies from Ensemble Density-Functional Theory

A very specific ensemble of ground and excited states is shown to yield an exact formula for any excitation energy as a simple correction to the energy difference between orbitals of the Kohn-Sham ground state. This alternative scheme avoids either the need to calculate many unoccupied levels as in time-dependent density functional theory (TDDFT) or the need for many self-consistent ensemble calculations. Here, the symmetry-eigenstate Hartree-exchange (SEHX) approximation yields results comparable to standard TDDFT for atoms. With this formalism, SEHX yields approximate double excitations, which are missed by adiabatic TDDFT.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Chemical significance of x-ray photoelectron spectroscopy binding energy shifts: A Perspective

The principal intent of this Perspective is to review the mechanisms that are responsible for the shifts of binding energies, ΔBE, observed in x-ray photoelectron spectroscopy (XPS) measurements and so to relate the shifts to the electronic structure and the chemical bonding in the systems studied. To achieve this goal, several theoretical considerations are necessary beyond just the calculation of XPS BEs. Though briefly discussed here, we are not primarily interested in absolute values of BE or quantitation using relative intensities. Within the molecular orbital (MO) theory framework, it is shown that the analysis of orbital properties is critical for the correct interpretation of XPS. In particular, rigorous definitions are given for the initial state and final state contributions to BEs and to BE shifts, ΔBE. It is first shown how the BEs of core levels are related to the electronic structure by consideration of the BEs for a model atomic system to establish the origins and magnitudes of BE shifts. The mechanisms established for the model system are then applied to a review of XPS measurements and MO theory on a set of real examples. An important focus of the paper is to demonstrate that, in many cases, initial state mechanisms allow for a definitive interpretation of the XPS BE shifts and that an important role of theory is to provide qualitative explanations rather than quantitative agreement with XPS measurements. The mechanisms established are a guide to the interpretation of XPS measurements and consideration of these mechanisms may suggest additional calculations that would be useful. It is concluded that there is still a bright future for the coupling of ab initio MO theory with XPS measurements.

Materials Science↗
DOE OSTI2025

Absolute timing calibration of the Resolve microcalorimeter spectrometer on the X-ray Imaging and Spectroscopy Mission

The Resolve microcalorimeter spectrometer on the X-ray Imaging and Spectroscopy Mission (XRISM) is designed to have a good timing capability with the mission-level requirement of 1 ms as the absolute time tagging accuracy to suffice the needs for observatory science. In the ground calibration campaign, the absolute and relative timing offsets were measured using pulsed X-rays from the modulated X-ray sources. These offsets were used to determine calibration parameters, the Resolve timing coefficients, which are used in the offline correction of event times. In the orbit, reevaluation of the timing coefficients was carried out using the Crab pulsar, which was observed in two periods, one in the performance verification phase and the other in the guest observation phase. We report the absolute timing calibration of XRISM/Resolve using the ground and in-orbit data. Although the requirement is likely satisfied with the ground parameters, the timing coefficients have been refined using the in-orbit calibration to improve the timing accuracy. In addition, for the first time, we present the interpretation of the absolute timing offset originating from the analog and digital processing of X-ray events unique to a microcalorimeter spectrometer and present a complete view of the timing error of the Resolve instrument.

Astronomy and AstroPhysics↗
DOE OSTI2016

The orbit and transit prospects for β pictoris b constrained with one milliarcsecond astrometry

A principal scientific goal of the Gemini Planet Imager (GPI) is obtaining milliarcsecond astrometry to constrain exoplanet orbits. However, astrometry of directly imaged exoplanets is subject to biases, systematic errors, and speckle noise. Here, we describe an analytical procedure to forward model the signal of an exoplanet that accounts for both the observing strategy (angular and spectral differential imaging) and the data reduction method (Karhunen–Loève Image Projection algorithm). We use this forward model to measure the position of an exoplanet in a Bayesian framework employing Gaussian processes and Markov-chain Monte Carlo to account for correlated noise. In the case of GPI data on β Pic b, this technique, which we call Bayesian KLIP-FM Astrometry (BKA), outperforms previous techniques and yields 1σ errors at or below the one milliarcsecond level. We validate BKA by fitting a Keplerian orbit to 12 GPI observations along with previous astrometry from other instruments. The statistical properties of the residuals confirm that BKA is accurate and correctly estimates astrometric errors. Our constraints on the orbit of β Pic b firmly rule out the possibility of a transit of the planet at 10-σ significance. However, we confirm that the Hill sphere of β Pic b will transit, giving us a rare chance to probe the circumplanetary environment of a young, evolving exoplanet. As a result, we provide an ephemeris for photometric monitoring of the Hill sphere transit event, which will begin at the start of April in 2017 and finish at the end of January in 2018.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1975

Estimation of unmodeled forces on a low-thrust space vehicle

The application of a sequential estimation algorithm, which compensates for random errors in the dynamic model, to the problem of estimating the state of a continuously thrusting solar electric propulsion space vehicle is investigated. The dynamic model errors, due to random anomalies in the propulsion system, are approximated successfully by both first order and second order Gauss-Markov processes to obtain a more accurate and stable orbit determination algorithm. The importance of correct dynamic and measurement modeling in achieving accurate estimates is demonstrated.

Tapley, B. D.↗
NASA NTRS1981

Solar Maximum Mission experiment - Initial observations by the active cavity radiometer

The Active Cavity Radiometer on board the SMM is providing high-quality measurements of the solar irradiance. After correction for the solar distance, the orbital displacement of the satellite, and the relativistic shift of irradiance due to the satellite motion, the observed standard deviation is in the range 10-15 parts per million in a 96-minute integration. Measurable solar variations occur on time scales of a few minutes to a few days. The total amplitude of the variations in the daily averages from February 16 to March 31, 1980, was 0.10% based upon 96-minute averages.

Willson, R. C.↗
NASA NTRS1983

OSTA-1/Ocean Color Experiment

Ocean Color Experiment (OCE) on the OSTA-1 mission acquired ocean images at several widely separated locations on the earth. Digital computer enhancement and band ratioing techniques were used to emphasize patterns of chlorophyll and sediment distribution in the Yellow Sea and, in one case, of bottom topography in the Great Bahama Bank. Two scenes in the Gulf of Cadiz from orbits 30 and 32 were geometrically corrected to show the movement of plankton patches. This technique enabled ocean current velocities to be deduced. A duplicate of the OCE instrument mounted on a DFVLR aircraft was flown over an area of the Atlantic Ocean off the coast of Portugal during the Shuttle mission.

Kim, H. H.↗