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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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NASA NTRS1991

A high-fidelity N-body ephemeris generator for satellites in Earth orbit

A program is currently used for mission planning called the Analytic Satellite Ephemeris Program (ASEP), which produces projected data for orbits that remain fairly close to Earth. Lunar and solar perturbations are taken into account in another program called GRAVE. This project is a revision of GRAVE which incorporates more flexible means of input for initial data, provides additional kinds of output information, and makes use of structured programming techniques to make the program more understandable and reliable. The computer program ORBIT was tested against tracking data for the first 313 days of operation of the CRRES satellite. A sample graph is given comparing the semi-major axis calculated by the program with the values supplied by NORAD. When calculated for points at which CRRES passes through the ascending node, the argument of perigee, the right ascension of the ascending node, and the mean anomaly all stay within about a degree of the corresponding values from NORAD; the inclination of the orbital plane is much closer. The program value of the eccentricity is in error by no more than 0.0002.

Simmons, David R.↗

NASA NTRSDate not supplied

Liquid Hydrogen Tank Chill and No-Vent Fill Prediction using Computational Fluid Dynamics

Cryogenic tank chill and fill is an important cryogenic fluid management technology that supports and enables many of NASA’s long-duration space missions. For no-vent fill, the receiver tank pressure remains below the supply tank pressure during the entire duration of the fill so that the tank does not require venting. This is especially advantageous for tank fill operations in low gravity where the position of the liquid is not always known and venting the tank may cause loss of propellant by venting liquid. In lieu of expensive tests conducted on-orbit, accurate computational models capable of predicting receiver tank pressure during cryogenic propellant tank fill may be used to reduce system and propellant mass as well as mission risk. However, these numerical models must be validated or anchored to test data. This study presents computational fluid dynamics (CFD) models with conjugate heat transfer that are used to predict a liquid hydrogen tank chill and no-vent fill ground test conducted at Lewis Research Center (now Glenn Research Center) in 1991. The specific test case chosen for model validation implemented an upward-facing jet near the bottom of a cylindrical 34-liter tank. CFD predictions are compared to experimental measurements of tank pressure, fill level, and wall temperature. The CFD results show reasonable agreement to the test data but overpredict the pressure collapse near the end of the fill despite the liquid jet penetrating the liquid-vapor interface.

Computational Fluid Dynamics↗

NASA NTRSDate not supplied

Liquid Hydrogen Tank Chill and No-Vent Fill Prediction using Computational Fluid Dynamics

Cryogenic tank chill and fill is an important cryogenic fluid management (CFM) technology that supports and enables many of NASA’s long-duration space missions. For no-vent fill, the receiver tank pressure remains below the supply tank pressure during the entire duration of the fill so that the tank does not require venting. This is especially advantageous for tank fill operations in low gravity where the position of the liquid is not always known and venting the tank may cause loss of propellant by venting liquid. In lieu of expensive tests conducted on-orbit, accurate computational models capable of predicting receiver tank pressure during cryogenic propellant tank fill may be used to reduce system and propellant mass as well as mission risk. However, these numerical models must be validated or anchored to test data. This study presents a computational fluid dynamics (CFD) model with conjugate heat transfer that is used to predict a liquid hydrogen tank chill and no-vent fill ground test conducted at Lewis Research Center (now Glenn Research Center) in 1991. The specific test case chosen for model validation implemented an upward-facing jet near the bottom of a cylindrical 34 liter tank. CFD predictions are compared to experimental measurements of tank pressure, fill level, fluid temperatures, and wall temperatures. The CFD results show reasonable agreement to the test data but overpredict the pressure collapse near the end of the fill despite the liquid jet penetrating the liquid-vapor interface. Several sensitivity studies are considered due to notable uncertainties in the experiment.

Computational Fluid Dynamics↗

NASA NTRSDate not supplied

Liquid Hydrogen Tank Chill and No-Vent Fill Prediction Using Computational Fluid Dynamics

Computational Fluid Dynamics↗

NASA NTRS1989

Observing orbital debris using space-based telescopes. I - Mission orbit considerations

In this paper, mission orbit considerations are addressed for using the Space Shuttle as a telescope platform for observing man-made orbital debris. Computer modeling of various electrooptical systems predicts that such a space-borne system will be able to detect particles as small as 1-mm diameter. The research is meant to support the development of debris- collision warning sensors through the acquisition of spatial distribution and spectral characteristics for debris and testing of detector combinations on a shuttle-borne telescopic experiment. The technique can also be applied to low-earth-orbit-debris environment monitoring systems. It is shown how the choice of mission orbit, season of launch, and time of day of launch may be employed to provide extended periods of favorable observing conditions.

Reynolds, Robert C.↗

DOE OSTI2019

Rapid Multiscale Computational Screening for OLED Host Materials

The design of new host materials for phosphorescent OLEDs is challenging because several physical property requirements must be met simultaneously. A triplet energy (E T ) higher than that of the chosen emitting dopant, appropriate HOMO/LUMO energy levels, good charge carrier transport, and high stability are all required. Here, computational methods were used to screen structures to find the most promising candidates for OLED hosts. The screening was carried out in three Tiers. The Tier 1 selection, based on Density Functional Theory calculations identified a set of eight molecular structures with E T > 2.9 eV, suitable for hosting blue phosphorescent dopants such as iridium(III)bis((4,6-di-fluorophenyl)-pyridinato-N,C2’)picolinate (FIrpic). Phenanthro[9,10 d]imidazole was chosen as the starting point for the Tier 2 selection. Thirty seven unique molecular structures were enumerated by isoelectronic nitrogen transmutation of up to two CH fragments of the phenanthrene. Three molecules, i.e. imidazo[4,5 f] phenanthrolines with nitrogens at the 1,10 , 3,8 and 4,7 positions, were selected for Tier 3, which involved the use of molecular dynamics simulations and electron coupling calculations to predict differences in charge transport between the three materials. The three were explored experimentally through synthesis and device fabrication. The singlet, triplet, and frontier orbital energies computed using single molecule DFT calculations (tiers 1 and 2) were consistent with the experimental values in fluid solution, and the multi scale modeling scheme (tier 3) correctly predicted the poor device performance of one material. Here, we conclude that screening host materials using only single molecule quantum mechanical data was not sufficient to predict whether a given material would make a good OLED host with certainty, however they can be used to screen out materials that are destined to fail due to low singlet/triplet energies or a poor match of the frontier orbital energies to the dopant or transport materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1973

Shuttle cryogenics supply system. Optimization study. Volume 5 B-4: Programmers manual for space shuttle orbit injection analysis (SOPSA)

A computer program for space shuttle orbit injection propulsion system analysis (SOPSA) is described to show the operational characteristics and the computer system requirements. The program was developed as an analytical tool to aid in the preliminary design of propellant feed systems for the space shuttle orbiter main engines. The primary purpose of the program is to evaluate the propellant tank ullage pressure requirements imposed by the need to accelerate propellants rapidly during the engine start sequence. The SOPSA program will generate parametric feed system pressure histories and weight data for a range of nominal feedline sizes.

Source record↗

NASA NTRS1996

Theory and Computation of Optimal Low- and Medium- Thrust Orbit Transfers

This report presents new theoretical results which lead to new algorithms for the computation of fuel-optimal multiple-burn orbit transfers of low and medium thrust. Theoretical results introduced herein show how to add burns to an optimal trajectory and show that the traditional set of necessary conditions may be replaced with a much simpler set of equations. Numerical results are presented to demonstrate the utility of the theoretical results and the new algorithms. Two indirect methods from the literature are shown to be effective for the optimal orbit transfer problem with relatively small numbers of burns. These methods are the Minimizing Boundary Condition Method (MBCM) and BOUNDSCO. Both of these methods make use of the first-order necessary conditions exactly as derived by optimal control theory. Perturbations due to Earth's oblateness and atmospheric drag are considered. These perturbations are of greatest interest for transfers that take place between low Earth orbit altitudes and geosynchronous orbit altitudes. Example extremal solutions including these effects and computed by the aforementioned methods are presented. An investigation is also made into a suboptimal multiple-burn guidance scheme. The FORTRAN code developed for this study has been collected together in a package named ORBPACK. ORBPACK's user manual is provided as an appendix to this report.

Goodson, Troy D.↗

NASA NTRS1972

Low thrust orbit determination program

Logical flow and guidelines are provided for the construction of a low thrust orbit determination computer program. The program, tentatively called FRACAS (filter response analysis for continuously accelerating spacecraft), is capable of generating a reference low thrust trajectory, performing a linear covariance analysis of guidance and navigation processes, and analyzing trajectory nonlinearities in Monte Carlo fashion. The choice of trajectory, guidance and navigation models has been made after extensive literature surveys and investigation of previous software. A key part of program design relied upon experience gained in developing and using Martin Marietta Aerospace programs: TOPSEP (Targeting/Optimization for Solar Electric Propulsion), GODSEP (Guidance and Orbit Determination for SEP) and SIMSEP (Simulation of SEP).

Hong, P. E.↗

DOE OSTI2016

Microhydration of LiOH: Insight from electronic decays of core-ionized states

We compute and compare the autoionization spectra of a core-ionized LiOH molecule both in its isolated and microhydrated states. Stepwise microhydration of LiOH leads to gradual elongation of the Li–OH bond length and finally to molecular dissociation. The accompanying changes in the local environment of the OH{sup −} and Li{sup +} counterions are reflected in the computed O 1s and Li 1s spectra. The role of solvent water molecules and the counterion in the spectral shape formation is assessed. Electronic decays of the microhydrated LiOH are found to be mostly intermolecular since the majority of the populated final states have at least one outer-valence vacancy outside the initially core-ionized ion, mainly on a neighboring water molecule. The charge delocalization occurs through the intermolecular Coulombic and electron transfer mediated decays. Both mechanisms are highly efficient that is partly attributed to hybridization of molecular orbitals. The computed spectral shapes are sensitive to the counterion separation as well as to the number and arrangement of solvent molecules. These sensitivities can be used for studying the local hydration structure of solvated ions in aqueous solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1999

The Determination and Long Term Integration of the Orbits of Caliban and Sycorax

The first 2 irregular satellites of Uranus, Caliban and Sycorax, were discovered in late 1997. Subsequently, pre-discovery observations of both satellites were found on plates taken by D. Cruikshank in June of 1984. Recently, P. Nicholson, D. Tholen, and W. Offutt provided observations which they made in late 1998 at Palomar Mountain, Mauna Kea, and Cloudcroft, respectively. I fit a numerical integration perturbed by the Sun, Jupiter, Saturn, and Neptune to the set of available observations. For the 47 observations of Caliban the respective rms values of the Delta alpha (cos delta) and Delta delta residuals axe 0".60 and 0".32, and for the 103 observations of Sycorax the analogous values are 0".57 and 0".59. I extended the integration to span a 6000 year period and computed osculating orbital elements at yearly intervals. An included table contains the mean values of the elements over the 6000 years, the sidereal period, and the precession periods of the argument of periapsis and longitude of the ascending node. The osculating elements (except for a) exhibit a significant long period oscillation with a period roughly half that of the argument of periapsis.

Jacobson, R. A.↗

DOE OSTI2021

Orbits and Masses of Binaries from Speckle Interferometry at SOAR

We present results from Speckle inteferometric observations of 15 visual binaries and one double-line spectroscopic binary, carried out with the HRCam Speckle camera of the SOAR 4.1 m telescope. These systems were observed as a part of an on-going survey to characterize the binary population in the solar vicinity, out to a distance of 250 pc. We obtained orbital elements and mass sums for our sample of visual binaries. The orbits were computed using a Markov Chain Monte Carlo algorithm that delivers maximum likelihood estimates of the parameters, as well as posterior probability density functions that allow us to evaluate their uncertainty. Their periods cover a range from 5 yr to more than 500 yr; and their spectral types go from early A to mid M, implying total system masses from slightly more than 4M{sub ⊙} down to 0.2M {sub ⊙}. They are located at distances between approximately 12 and 200 pc, mostly at low Galactic latitude. For the double-line spectroscopic binary YSC8, we present the first combined astrometric/radial-velocity orbit resulting from a self-consistent fit, leading to individual component masses of 0.897 ± 0.027 M {sub ⊙} and 0.857 ± 0.026 M {sub ⊙}; and an orbital parallax of 26.61 ± 0.29 mas, which compares very well with the Gaia DR2 trigonometric parallax (26.55 ± 0.27 mas). In combination with published photometry and trigonometric parallaxes, we place our objects on an H-R diagram and discuss their evolutionary status. We also present a thorough analysis of the precision and consistency of the photometry available for them.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1988

A multi-satellite orbit determination problem in a parallel processing environment

The Engineering Orbit Analysis Unit at GE Valley Forge used an Intel Hypercube Parallel Processor to investigate the performance and gain experience of parallel processors with a multi-satellite orbit determination problem. A general study was selected in which major blocks of computation for the multi-satellite orbit computations were used as units to be assigned to the various processors on the Hypercube. Problems encountered or successes achieved in addressing the orbit determination problem would be more likely to be transferable to other parallel processors. The prime objective was to study the algorithm to allow processing of observations later in time than those employed in the state update. Expertise in ephemeris determination was exploited in addressing these problems and the facility used to bring a realism to the study which would highlight the problems which may not otherwise be anticipated. Secondary objectives were to gain experience of a non-trivial problem in a parallel processor environment, to explore the necessary interplay of serial and parallel sections of the algorithm in terms of timing studies, to explore the granularity (coarse vs. fine grain) to discover the granularity limit above which there would be a risk of starvation where the majority of nodes would be idle or under the limit where the overhead associated with splitting the problem may require more work and communication time than is useful.

Deakyne, M. S.↗

NASA NTRS1975

Commonality Study of the Pressure-Volume-Temperature Based Propellant Gaging Software Modules for the Auxiliary Power Unit, Reaction Control System, and Orbital Maneuvering System

Computer storage requirements can be reduced if areas of commonality exist in two or more programs placed in the same computer and identical code can be used by more than one program. The pressure-volume-temperature (P-V-T) relationship for the propellant tank pressurant agent is utilized as the basis for either a primary of a backup propellant gaging program for the auxiliary power unit (APU), the reaction control system (RCS), and the orbital maneuvering system (OMS). These three propellant gaging programs were investigated. It was revealed that a very limited degree of software commonality exits among them. An examination of this common software indicated that only the computation of the helium compressibility factor in an external function subprogram accessible to both the RCS and OMS propellant gaging programs appears to offer a savings in computer storage requirements.

Duhon, D. D.↗

DOE OSTI2014

Energies and E1, M1, E2, and M2 transition rates for states of the 2s{sup 2}2p{sup 3}, 2s2p{sup 4}, and 2p{sup 5} configurations in nitrogen-like ions between F III and Kr XXX

Based on relativistic wavefunctions from multiconfiguration Dirac–Hartree–Fock and configuration interaction calculations, E1, M1, E2, and M2 transition rates, weighted oscillator strengths, and lifetimes are evaluated for the states of the (1s{sup 2})2s{sup 2}2p{sup 3},2s2p{sup 4}, and 2p{sup 5} configurations in all nitrogen-like ions between F III and Kr XXX. The wavefunction expansions include valence, core–valence, and core–core correlation effects through single–double multireference expansions to increasing sets of active orbitals. The computed energies agree very well with experimental values, with differences of only 300–600 cm{sup −1} for the majority of the levels and ions in the sequence. Computed transitions rates are in close agreement with available data from MCHF-BP calculations by Tachiev and Froese Fischer [G.I. Tachiev, C. Froese Fischer, A and A 385 (2002) 716].

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2013

An analytical particle mover for the charge- and energy-conserving, nonlinearly implicit, electrostatic particle-in-cell algorithm

We propose a 1D analytical particle mover for the recent charge- and energy-conserving electrostatic particle-in-cell (PIC) algorithm in Ref. [G. Chen, L. Chacón, D.C. Barnes, An energy- and charge-conserving, implicit, electrostatic particle-in-cell algorithm, Journal of Computational Physics 230 (2011) 7018–7036]. The approach computes particle orbits exactly for a given piece-wise linear electric field. The resulting PIC algorithm maintains the exact charge and energy conservation properties of the original algorithm, but with improved performance (both in efficiency and robustness against the number of particles and timestep). We demonstrate the advantageous properties of the scheme with a challenging multiscale numerical test case, the ion acoustic wave. Using the analytical mover as a reference, we demonstrate that the choice of error estimator in the Crank–Nicolson mover has significant impact on the overall performance of the implicit PIC algorithm. The generalization of the approach to the multi-dimensional case is outlined, based on a novel and simple charge conserving interpolation scheme.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Photodissociation and Theory to Investigate Uranium Oxide Cluster Cations

Uranium oxide cluster cations of the form U n O m + are produced by laser vaporization of a depleted uranium rod in a pulsed supersonic expansion. Ions are mass-analyzed and mass-selected with a time-of-flight spectrometer and studied with UV laser multiphoton dissociation. Cations of the stoichiometry UO 2 (UO 3 ) n + were observed as photofragments from all photodissociated cluster cations. (UO 3 ) n + clusters were also observed to result from dissociation of larger (UO 3 ) n + clusters, with UO 3 neutral as a common leaving group. Electronic structure calculations were used to investigate the stability of the prominent uranium oxide cluster cations using density functional theory (DFT) with the hybrid B3LYP exchange-correlation functional and at the CCSD(T) level and cc-pVnZ-PP basis sets (n = D,T), including diffuse orbitals as computational expense and availability permitted. Clustering energies, relative energies and dissociation energies of the cations are reported. The lowest energy neutral (UO 3 ) n clusters up to n = 3 are rings, n = 4 and 5 are chains with very low energy rings, and n = 6 is 3D. Finally, the lowest energy structures for UO 2 (UO 3 ) n + are composed of uranyl-like UO 2 + units bound by bridging oxygens to other UO 2 2+ units for n = 2 and 3, and for n = 4 a more complex 3D structure is predicted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Ultrafast X-ray Spectroscopy of Intersystem Crossing in Hexafluoroacetylacetone: Chromophore Photophysics and Spectral Changes in the Face of Electron-Withdrawing Groups

Intersystem crossings between singlet and triplet states represent a crucial relaxation pathway in photochemical processes. Herein, we probe the intersystem crossing in hexafluoro-acetylacetone with ultrafast X-ray transient absorption spectroscopy at the carbon K-edge. In this study, we observe the excited state dynamics following excitation with 266 nm UV light to the 1 ππ* (S 2 ) state with element and site-specificity using a broadband soft X-ray pulse produced by high harmonic generation. These results are compared to X-ray spectra computed from orbital optimized density functional theory methods. It is found that the electron-withdrawing fluorine atoms decongest the X-ray absorption spectrum by enhancing separation between features originating from different carbon atoms. This facilitates the elucidation of structural and electronic dynamics at the chromophore. The evolution of the core-to-valence resonances at the carbon K-edge reveals an ultrafast population transfer between the 1 nπ* (S 1 ) and 3 ππ* (T 1 ) states on a 1.6 ± 0.4 ps time scale, which is similar to the 1.5 ps time scale earlier observed for acetylacetone [ J. Am. Chem. Soc. 2017, 139, 16576—16583, DOI: 10.1021/jacs.7b07532]. It therefore appears that terminal fluorination has little influence on the intersystem crossing rate of the acetylacetone chromophore. In addition, the significant role of hydrogen-bond opened and twisted rotational isomers is elucidated in the excited state dynamics by comparison of the experimental transient X-ray spectra with theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗