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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 1,009 records · Page 56

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DOE OSTI2023

Downward quantum learning from element 118: Automated generation of Fermi–Löwdin orbitals for all atoms

A new algorithm based on a rigorous theorem and quantum data computationally mined from element 118 guarantees automated construction of initial Fermi–Löwdin-Orbital (FLO) starting points for all elements in the Periodic Table. It defines a means for constructing a small library of scalable FLOs for universal use in molecular and solid-state calculations. The method can be systematically improved for greater efficiency and for applications to excited states such as x-ray excitations and optically silent excitations. FLOs were introduced to recast the Perdew–Zunger self-interaction correction (PZSIC) into an explicit unitarily invariant form. The FLOs are generated from a set of N quasi-classical electron positions, referred to as Fermi-Orbital descriptors (FODs), and a set of N-orthonormal single-electron orbitals. FOD positions, when optimized, minimize the PZSIC total energy. However, creating sets of starting FODs that lead to a positive definite Fermi orbital overlap matrix has proven to be challenging for systems composed of open-shell atoms and ions. The proof herein guarantees the existence of a FLOSIC solution and further guarantees that if a solution for N electrons is found, it can be used to generate a minimum of N – 1 and a maximum of 2 N – 2 initial starting points for systems composed of a smaller number of electrons. As a result, applications to heavy and super-heavy atoms are presented. All starting solutions reported here were obtained from a solution for element 118, Oganesson.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1987

Thermal stress analysis of space shuttle orbiter subjected to reentry aerodynamic heating

A structural performance and resizing (SPAR) finite-element computer program and NASA structural analysis (NASTRAN) finite-element computer programs were used in the thermal stress analysis of the space shuttle orbiter subjected to reentry aerodynamic heating. A SPAR structural model was set up for the entire left wing of the orbiter, and NASTRAN structural models were set up for: (1) a wing segment located at midspan of the orbiter left wing, and (2) a fuselage segment located at midfuselage. The thermal stress distributions in the orbiter structure were obtained and the critical high thermal stress regions were identified. It was found that the thermal stresses induced in the orbiter structure during reentry were relatively low. The thermal stress predictions from the whole wing model were considered to be more accurate than those from the wing segment model because the former accounts for temperature and stress effects throughout the entire wing.

Ko, William L.↗

NASA NTRS1988

PLANECHG: Earth orbit to lunar orbit delta V estimation program. User and technical documentation

The PLANECNG computer program calculates velocities for Earth-to-Mooon and Moon-to-Earth trajectories. The flight to be analyzed originates in a circular orbit of any inclination and altitude about one of the bodies, and culminates in a circular orbit of any inclination and altitude about the other body. An intermedate delta V and plane change occurs at the Lunar Sphere of Influence (SOI), the region where the vehicle is near its lowest velocity in the trajectory, and therefore where it is able to make the plane change with the lowest delta V. A given flight may penetrate the SOI at a number of points. Each point has associated with it a unique set of delta V's and total velocity. The program displays the velocities, in matrix form, for a representative set of SOI penetration points. An SOI point is identified by projecting Lunar latitude and longitude onto the SOI. The points recorded for a given flight are defined by the user, who provides a starting longitude and latitude, and an increment for each. A matrix is built with 10 longitudes forming the columns and 19 latitudes forming the rows. This matrix is presented in six reports, each containing different velocity or node information in the body of the matrix.

Source record↗

NASA NTRS1993

Static Computer Memory Integrity Testing (SCMIT): An experiment flown on STS-40 as part of GAS payload G-616

This experiment investigated the integrity of static computer memory (floppy disk media) when exposed to the environment of low earth orbit. The experiment attempted to record soft-event upsets (bit-flips) in static computer memory. Typical conditions that exist in low earth orbit that may cause soft-event upsets include: cosmic rays, low level background radiation, charged fields, static charges, and the earth's magnetic field. Over the years several spacecraft have been affected by soft-event upsets (bit-flips), and these events have caused a loss of data or affected spacecraft guidance and control. This paper describes a commercial spin-off that is being developed from the experiment.

Hancock, Thomas↗

DOE OSTI2025

Comparison of Ce( iv )/Th( iv )-alkynyl complexes and observation of a trans -influence ligand series for Ce( iv )

Organometallic cerium(iv) complexes have been challenging to isolate and characterize due to the strongly oxidizing nature of the cerium(iv) cation. Herein, we report two cerium(iv) alkynyl complexes, [Ce(TriNOx)(C[triple bond, length as m-dash]C-SiMe3)] (1-CeTMS) and [Ce(TriNOx)(C[triple bond, length as m-dash]C-Ph)] (1-CePh) (TriNOx3- = tris(2-tert-butylhydroxylaminato)benzylamine), that include terminal alkyne moieties. The isostructural thorium analogue [Th(TriNOx)(C[triple bond, length as m-dash]C-SiMe3)] (1-ThTMS) was also synthesized and compared with 1-CeTMS in bond distance, 13C-NMR spectra, vibrational spectra and electronic structure. The Ce-C bond distances were 2.501(3) Å for 1-CePh and 2.513(5) Å for 1-CeTMS on the shorter end of the few reported CeIV-C single bonds (2.478(3)-2.705(2) Å), possibly indicating significant Ce 5d- and 4f-orbital involvement. 13C-NMR spectroscopy was also consistent with Ce-C covalency, with significantly deshielded resonances ranging from 185-213 ppm. Such 13C-NMR shifts demonstrate a strong influence from spin-orbit coupling (SOC) effects, corroborated by computational studies. Raman analysis showed ν C[triple bond, length as m-dash]C stretching frequencies of 2000 cm-1 (1-CeTMS) and 2052 cm-1 (1-CePh), indicating the cerium(iv)-alkynyl interaction, compared to the parent HC[triple bond, length as m-dash]CPh (IR = 2105 cm-1 and Raman = 2104 cm-1). L3-edge X-ray absorption measurements revealed a predominant Ce(iv) electronic configuration, and magnetic measurements revealed temperature-independent paramagnetism. Electrochemical studies similarly revealed the electron donating ability of the alkynyl ligands, stronger than either fluoride or imido ligands for the Ce(iv)(TriNOx)-framework, with a cerium(iv/iii) reduction potential of E pc = -1.58 to -1.66 V vs. Fc/Fc+. Evidence for a trans-influence has been observed by evaluating a series including previously reported [CeIV(TriNOx)X]+/0 complexes with axial ligands X = THF, I-, Br-, Cl-, F-, -C[triple bond, length as m-dash]C-Ph, -C[triple bond, length as m-dash]C-SiMe3, -NH(3,5-(CF3)2-Ar), -OSiPh3, -N(M(L))(3,5-(CF3)2-Ar) [M(L) = Li(TMEDA), K(DME)2 or Cs(2,2,2-crypt)]. These data stand in contrast with previous reports of an inverse trans-influence at cerium(iv) and point to differences in involvement of cerium 4f- versus 5d-orbitals in the electronic structures of the complexes.

Yang, Qiaomu↗

NASA NTRS1972

Power subsystem performance prediction /PSPP/ computer program.

A computer program which simulates the operation of the Viking Orbiter Power Subsystem has been developed. The program simulates the characteristics and interactions of a solar array, battery, battery charge controls, zener diodes, power conditioning equipment, and the battery spacecraft and zener diode-spacecraft thermal interfaces. This program has been used to examine the operation of the Orbiter power subsystem during critical phases of the Viking mission - from launch, through midcourse maneuvers, Mars orbital insertion, orbital trims, Lander separation, solar occultations and unattended operation - until the end of the mission. A typical computer run for the first 24 hours after launch is presented which shows the variations in solar array, zener diode, battery charger, batteries and user load characteristics during this period.

Weiner, H.↗

DOE OSTI2014

Reaction mechanisms and kinetics of the iminovinylidene radical with NO: Ab initio study

The nitric oxide (NO) is a notorious compound for polluting environment. Recent year, removing nitric oxide from the atmosphere becomes a focus of the investigation. In our work, we study the iminovinylidene (HNCC) radical reacted with NO molecule. The mechanism and kinetic for reaction of the HNCC radical with the NO molecule is investigated via considering the possible channels of the N and O atoms of NO attacking the N and C atoms of the HNCC based on the high level ab initio molecular orbital calculations in conjunction with variational TST and RRKM calculations. The species involved have been optimized at the B3LYP/6-311++G(3df,2p) level and their single-point energies are refined by the CCSD(T)/aug-cc-PVQZ//B3LYP/6-311++G(3df,2p) method. The calculated potential energy surfaces indicated that energetically the most favorable channel for the HNCC + NO reaction was predicted to be the formation of HNC+CNO (P8) product via the addition reaction of the C atom of HNCC radical and the N atom of NO with the head to head orientation. To rationalize the scenario of the calculated results, we also employ the Fukui functions and HSAB theory to seek for a possible explanation. In addition, the reaction rate constants were calculated using VariFlex code, and the results show that the total rate coefficient, k{sub total}, at Ar pressure 760 Torr can be represented with an equation: k{sub total} = 6.433 × 10{sup −11} T {sup 0.100} exp(0.275 kcal mol{sup −1}/RT) at T = 298–3000 K, in units of cm{sup 3} molecule{sup −1} s{sup −1}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Software package for modeling spin–orbit motion in storage rings

A software package providing a graphical user interface for computer experiments on the motion of charged particle beams in accelerators, as well as analysis of obtained data, is presented. The software package was tested in the framework of the international project on electric dipole moment measurement JEDI (Jülich Electric Dipole moment Investigations). The specific features of particle spin motion imply the requirement to use a cyclic accelerator (storage ring) consisting of electrostatic elements, which makes it possible to preserve horizontal polarization for a long time. Computer experiments study the dynamics of 10{sup 6}–10{sup 9} particles in a beam during 10{sup 9} turns in an accelerator (about 10{sup 12}–10{sup 15} integration steps for the equations of motion). For designing an optimal accelerator structure, a large number of computer experiments on polarized beam dynamics are required. The numerical core of the package is COSY Infinity, a program for modeling spin–orbit dynamics.

43 PARTICLE ACCELERATORS↗

NASA NTRS1986

Addressing the hypersonic simulation problem

The hypersonic simulation problem is solved by the meshing of bench-marked experimental data with results from validated computational fluid dynamic codes. The example presented is for the reentry of the Space Shuttle Orbiter. Mach number effects were assessed by parametrically varying free-stream Mach number and angle of attack in a series of inviscid, perfect-gas computations carried out on a modified Orbiter geometry. Real-gas effects were determined by making calculations at specific points of the reentry trajectory using equilibrium air thermodynamics and comparing with corresponding perfect-gas computations. Viscous computations were also made for both the basic Orbiter body and control surfaces. A methodology is developed that permits the extrapolation of wind tunnel data to flight situations, providing a solution to the hypersonic simulation problem.

Griffith, B. J.↗

NASA NTRS1993

Orbit Determination

An Earth satellite collecting GPS data with an onboard receiver can compute its state in a diversity of ways, the choice depending in part on the type of orbit and mission requirements.

GPS data tracking and navigation real time state k↗

NASA NTRS1982

Studies of neutron and proton nuclear activation in low-Earth orbit

The expected induced radioactivity of experimental material in low Earth orbit was studied for characteristics of activating particles such as cosmic rays, high energy Earth albedo neutrons, trapped protons, and secondary protons and neutrons. The activation cross sections for the production of long lived radioisotopes and other existing nuclear data appropriate to the study of these reactions were compiled. Computer codes which are required to calculate the expected activation of orbited materials were developed. The decreased computer code used to predict the activation of trapped protons of materials placed in the expected orbits of LDEF and Spacelab II. Techniques for unfolding the fluxes of activating particles from the measured activation of orbited materials are examined.

Laird, C. E.↗

NASA NTRS1987

Computational chemistry

With the advent of supercomputers, modern computational chemistry algorithms and codes, a powerful tool was created to help fill NASA's continuing need for information on the properties of matter in hostile or unusual environments. Computational resources provided under the National Aerodynamics Simulator (NAS) program were a cornerstone for recent advancements in this field. Properties of gases, materials, and their interactions can be determined from solutions of the governing equations. In the case of gases, for example, radiative transition probabilites per particle, bond-dissociation energies, and rates of simple chemical reactions can be determined computationally as reliably as from experiment. The data are proving to be quite valuable in providing inputs to real-gas flow simulation codes used to compute aerothermodynamic loads on NASA's aeroassist orbital transfer vehicles and a host of problems related to the National Aerospace Plane Program. Although more approximate, similar solutions can be obtained for ensembles of atoms simulating small particles of materials with and without the presence of gases. Computational chemistry has application in studying catalysis, properties of polymers, all of interest to various NASA missions, including those previously mentioned. In addition to discussing these applications of computational chemistry within NASA, the governing equations and the need for supercomputers for their solution is outlined.

Arnold, J. O.↗

DOE OSTI2020

General Protocol for the Accurate Prediction of Molecular 13 C/ 1 H NMR Chemical Shifts via Machine Learning Augmented DFT

An accurate prediction of NMR chemical shifts at affordable computational cost is very important for different types of structural assignments in experimental studies. Density functional theory (DFT) and gauge-including atomic orbital (GIAO) are two of the most popular computational methods for NMR calculation, yet they often fail to resolve ambiguities in structural assignments. In this work, we present a new method that uses machine learning (ML) techniques (DFT + ML) that significantly increases the accuracy of 13 C/ 1 H NMR chemical shift prediction for a variety of organic molecules. The input of the generalizable DFT + ML model contains two critical parts: one is a vector providing insights into chemical environments, which can be evaluated without knowing the exact geometry of the molecule; the other one is the DFT-calculated isotropic shielding constant. The DFT + ML model was trained with a data set containing 476 13 C and 270 1 H experimental chemical shifts. For the DFT methods used here, the root mean square deviations (RMSDs) for the errors between predicted and experimental 13 C/ 1 H chemical shifts can be as small as 2.10/0.18 ppm, which is much lower than those from simple DFT (5.54/0.25 ppm), or DFT + linear regression (LR) (4.77/0.23 ppm) approaches. It also has a smaller maximum absolute error than two previously proposed NMR-predicting ML models. The robustness of the DFT + ML model is tested on two classes of organic molecules (TIC10 and hyacinthacines), where the correct isomers were unambiguously assigned to the experimental ones. Overall, the DFT + ML model shows promise for structural assignments in a variety of systems, including stereoisomers, that are often challenging to determine experimentally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2011

Multipartite polariton entanglement in semiconductor microcavities

We study the entanglement of multiple polariton modes, which results in continuous variable cluster states suitable for quantum computation. Schemes are based on parametric scattering between spin-polarized lower and upper polariton branches in planar microcavities or spin-polarized orbital angular momentum states in mesa structures. Such systems are modeled by numerical solution of truncated density matrices and compared to the solution of the Heisenberg equations for the set of field correlators up to third order. Four-body entanglement is evidenced by violation of the van Loock-Furusawa quadripartite inequalities. We show that the entanglement is able to withstand a realistic strength of pure dephasing present in typical systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1985

Determination of highly accurate orbits for altimeter satellites over limited geographic areas

Accurate orbits are necessary for altimeter satellites for operational computation of sea surface heights and for the determination of any bias in the altimeter measurement. These satellites require high accuracy throughout the orbit, in general a difficult task due to gravity model, solar radiation pressure, and atmospheric drag effects. Extensive analysis has reduced such errors for Seasat only to the 50 cm level. For calibration purposes the use of such an orbit would require a very large number of tracks to reduce the error to the sub-10 cm level even if all passes had only random errors. Since altimeter calibration orbits require high accuracy only over a limited geographical area, the use of a ranging station, such as a laser tracker in the calibration area can provide the required accuracy. The Bermuda laser provided such orbits for Seasat, with satellite-station height accuracy estimated to be at the sub-3 cm level. Because the station height is accurately known, such orbits can also be used to test global orbit accuracies.

Kolenkiewicz, R.↗

NASA NTRS2009

Digital Camera Control for Faster Inspection

Digital Camera Control Software (DCCS) is a computer program for controlling a boom and a boom-mounted camera used to inspect the external surface of a space shuttle in orbit around the Earth. Running in a laptop computer in the space-shuttle crew cabin, DCCS commands integrated displays and controls. By means of a simple one-button command, a crewmember can view low- resolution images to quickly spot problem areas and can then cause a rapid transition to high- resolution images. The crewmember can command that camera settings apply to a specific small area of interest within the field of view of the camera so as to maximize image quality within that area. DCCS also provides critical high-resolution images to a ground screening team, which analyzes the images to assess damage (if any); in so doing, DCCS enables the team to clear initially suspect areas more quickly than would otherwise be possible and further saves time by minimizing the probability of re-imaging of areas already inspected. On the basis of experience with a previous version (2.0) of the software, the present version (3.0) incorporates a number of advanced imaging features that optimize crewmember capability and efficiency.

Brown, Katharine↗

NASA NTRS1974

Space Trajectory Error Analysis Program (STEAP) for halo orbit missions. Volume 2: Programmer's manual

The six month effort was responsible for the development, test, conversion, and documentation of computer software for the mission analysis of missions to halo orbits about libration points in the earth-sun system. The software consisting of two programs called NOMNAL and ERRAN is part of the Space Trajectories Error Analysis Programs. The program NOMNAL targets a transfer trajectory from earth on a given launch date to a specified halo orbit on a required arrival date. Either impulsive or finite thrust insertion maneuvers into halo orbit are permitted by the program. The transfer trajectory is consistent with a realistic launch profile input by the user. The second program ERRAN conducts error analyses of the targeted transfer trajectory. Measurements including range, doppler, star-planet angles, and apparent planet diameter are processed in a Kalman-Schmidt filter to determine the trajectory knowledge uncertainty.

Byrnes, D. V.↗

NASA NTRS2010

A Study of Fluid Interface Configurations in Exploration Vehicle Propellant Tanks

The equilibrium shape and location of fluid interfaces in spacecraft propellant tanks while in low-gravity is of interest to system designers, but can be challenging to predict. The propellant position can affect many aspects of the spacecraft such as the spacecraft center of mass, response to thruster firing due to sloshing, liquid acquisition, propellant mass gauging, and thermal control systems. We use Surface Evolver, a fluid interface energy minimizing algorithm, to investigate theoretical equilibrium liquid-vapor interfaces for spacecraft propellant tanks similar to those that have been considered for NASA's new class of Exploration vehicles. The choice of tank design parameters we consider are derived from the NASA Exploration Systems Architecture Study report. The local acceleration vector employed in the computations is determined by estimating low-Earth orbit (LEO) atmospheric drag effects and centrifugal forces due to a fixed spacecraft orientation with respect to the Earth or Moon, and rotisserie-type spacecraft rotation. Propellant/vapor interface positions are computed for the Earth Departure Stage and Altair lunar lander descent and ascent stage tanks for propellant loads applicable to LEO and low-lunar orbit. In some of the cases investigated the vapor ullage bubble is located at the drain end of the tank, where propellant management device hardware is often located.

Zimmerli, Gregory A.↗