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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS1981

On the use of corresponding orbitals in the calculation of nonorthogonal transition moments

Full valence and first-order CI wave functions are invariant with respect to unitary transformations among the valence orbitals. We exploit this degree of freedom and show that by transforming the valence orbitals into a corresponding orbital basis, nonorthogonal transition moment calculations become an easily managed task. Sample full valence calculations on several states of O2(+) and OF are also presented.

Lengsfield, B. H., III↗
NASA NTRS2007

Mission Options Scoping Tool for Mars Orbiters: Mass Cost Calculator (MC2)

Prior to developing the details of an advanced mission study, the mission architecture trade space is typically explored to assess the scope of feasible options. This paper describes the main features of an Excel-based tool, called the Mass-Cost-Calculator (MC2 ), which is used to perform rapid, high-level mass and cost options analyses of Mars orbiter missions. MC2 consists of a combination of databases, analytical solutions, and parametric relationships to enable quick evaluation of new mission concepts and comparison of multiple architecture options. The tool's outputs provide program management and planning teams with answers to "what if" queries, as well as an understanding of the driving mission elements, during the pre-project planning phase. These outputs have been validated against the outputs generated by the Advanced Projects Design Team (Team X) at NASA's Jet Propulsion Laboratory (JPL). The architecture of the tool allows for future expansion to other orbiters beyond Mars, and to non-orbiter missions, such as those involving fly-by spacecraft, probes, landers, rovers, or other mission elements.

orbiters↗
NASA NTRS1973

Investigation of halo satellite orbit control

Calculations are given for Halo satellite orbit control. Previous truncated analytical descriptions were limited and lead to an acceleration error averaging about .000001, which is the 'cost' of a very tight control to the nominal path. The stationkeeping problem is posed so as to permit a looser, optimal three-axis control.

Breakwell, J. V.↗
NASA NTRS1988

Engineering calculations for solving the orbital allotment problem

Four approaches for calculating downlink interferences for shaped-beam antennas are described. An investigation of alternative mixed-integer programming models for satellite synthesis is summarized. Plans for coordinating the various programs developed under this grant are outlined. Two procedures for ordering satellites to initialize the k-permutation algorithm are proposed. Results are presented for the k-permutation algorithms. Feasible solutions are found for 5 of the 6 problems considered. Finally, it is demonstrated that the k-permutation algorithm can be used to solve arc allotment problems.

Reilly, C.↗
NASA NTRS1989

Calculating Trajectories And Orbits

Double-Precision Trajectory Analysis Program, DPTRAJ, and Orbit Determination Program, ODP, developed and improved over years to provide highly reliable and accurate navigation capability for deep-space missions like Voyager. Each collection of programs working together to provide desired computational results. DPTRAJ, ODP, and supporting utility programs capable of handling massive amounts of data and performing various numerical calculations required for solving navigation problems associated with planetary fly-by and lander missions. Used extensively in support of NASA's Voyager project. DPTRAJ-ODP available in two machine versions. UNIVAC version, NPO-15586, written in FORTRAN V, SFTRAN, and ASSEMBLER. VAX/VMS version, NPO-17201, written in FORTRAN V, SFTRAN, PL/1 and ASSEMBLER.

Alderson, Daniel J.↗
NASA NTRS2004

Charged Particle Dose Measurements by the Odyssey/MARIE Instrument in Mars Orbit and Model Calculations

Knowledge of the space radiation environment is crucial both for human space exploration, and robotic space missions. It is likely that human explorers will return to the moon, and then go to Mars within the next thirty years. The radiation environment that they will encounter is a significant obstacle to future exploration, and must be dealt with successfully before longterm human missions outside of the magnetosphere can take place. Shielding technologies and materials must be developed to lower the dose and dose equivalent that human beings will receive on such missions. To begin this development, a fairly complete and accurate understanding of the space environment must be obtained. The major components of the space particle radiation environment that are most hazardous to humans are: galactic cosmic rays (GCR), the particles contained in solar particle events, (SPE), and secondary particles generated in material in the spacecraft itself. The intensity of the GCR varies by roughly a factor of two over the eleven-year solar cycle, inversely with the level of solar activity. These GCR particles are fully stripped nuclei, predominantly protons and helium, but also significant numbers of heavier ions, including carbon, oxygen, and iron. Since the ionization caused by nuclei passing through matter is proportional to the square of its charge (Z=10). The MARIE instrument has been described elsewhere.

Cleghorn, T. F.↗
DOE OSTI2026

An Algorithm for Atom-Centered Lossy Compression of the Atomic Orbital Basis in Density Functional Theory Calculations

Large atomic-orbital (AO) basis sets of at least triple and preferably quadruple-ζ (QZ) size are required to adequately converge Kohn–Sham density functional theory (DFT) calculations toward the complete basis set limit. However, incrementing the cardinal number by one nearly doubles the AO basis dimension, and the computational cost scales as the cube of the AO dimension, so this is very computationally demanding. Here, in this work, we develop and test a threshold-based natural atomic orbital (NAO) scheme in which ϵ-NAOs are obtained as eigenfunctions of atomic blocks of the density matrix in a one-center orthogonalized representation. This enables compression of the AO basis that is optimal for a given threshold, 10 –ϵ , by discarding NAOs with occupation numbers below that threshold. Extensive pilot test calculations using the Hartree–Fock functional and taking the converged density matrix as input suggest that a threshold of 10 –5 can yield a compression factor (ratio of AO to compressed ϵ-NAO dimension) between 2.5 and 4.5 for the QZ pc-3 basis. The errors in relative energies are typically less than 0.1 kcal/mol when the compressed basis is used instead of the uncompressed basis. Between 10 and 100 times smaller errors (i.e., usually less than 0.01 kcal/mol) can be obtained with a threshold 10 –7 , while the compression factor is typically between 2 and 2.5.

basis sets↗
NASA NTRS1977

Correlation of self-contamination experiments in orbit and scattering return flux calculations

Gaseous emissions from a spacecraft modify the orbital environment degrade the observations of distant radiation sources, and provide contamination fluxes induced by self-scattering and scattering with ambient particles. Experiments were carried out on the orbiting Atmospheric Explorer-D satellite (AE-D) to verify the calculated return fluxes of a neon source. Known rates of neon were emitted in the direction of the velocity on command to the Molecular Return Measurement Unit (MRMU). At 250 km, the neutral mass spectrometer indicated a total neon return flux of .0246 times the emitted flux. The calculated fraction was .0123, including .00354 for the ambient scatter and .00354 for the altitude independent self-scatter. The pressure gages indicated return pressure less than .000933Pa .000007 at altitudes from 161 to 210 km. The maximum return pressure for 161-km orbit was calculated as 7.3 x 10-7 including a self scattering contribution of .000024 Pa .000000018.

Scialdone, J. J.↗
DOE OSTI2026

Disorder-induced magnetoelastic behaviors of MnTexSbyBi1-x-y alloys

This dataset contains input and output files from density functional theory (DFT) simulations used to study the disorder-induced magnetoelastic behaviors of MnTexSbyBi1-x-y (0 ≤ x + y ≤ 1) alloys and their binary end members MnTe, MnSb, and MnBi. The alloys adopt the hexagonal NiAs-type (nickeline) structure and span ternary (MnTexSb1-x, MnTexBi1-x, MnBixSb1-x), and quaternary compositions across the full MnTe–MnSb–MnBi composition triangle. For each alloy composition, the dataset provides DFT calculations in three magnetic configurations: A-type antiferromagnetic (AFM), C-type AFM, and ferromagnetic (FM). Every magnetic configuration folder contains the fully relaxed crystal structure (CONTCAR), VASP input parameters (INCAR), and the main VASP output file (OUTCAR), from which total electronic energies, Mn magnetic moments, lattice parameters, and percent volume changes between magnetic states are extracted. These data are used to construct compositional phase diagrams, evaluate thermodynamic stability (formability), and map magnetoelastic responses across the alloy space. For A-type AFM and FM configurations, additional data are provided as follows: (i) FORCE_CONSTANTS and thermal_properties.yaml files at the top level of A-type_AFM/ and FM/ folders — present only for compositions marked with an asterisk (*) in Table I of the main text. These are derived from Phonopy finite-displacement calculations on full disordered 128-atom supercells and provide vibrational free energy, entropy (Svib)contribution from explicit disorder calculations. (Table I of the associated main manuscript) (ii) A VCA/ subfolder within A-type_AFM/ and FM/, containing FORCE_CONSTANTS and thermal_properties.yaml from Virtual Crystal Approximation phonon calculations (without spin-orbit coupling). VCA data are available for all compositions and are used to estimate vibrational contributions to the Gibbs free energy across the full composition space. (iii) A SOC/ subfolder containing CONTCAR, INCAR, and OUTCAR from spin-orbit coupling calculations, providing relativistic corrections to electronic energies and lattice parameters (Tables S2–S3 of the SM, and Table I of the main manuscript). (iv) A SOC/VCA/ subfolder containing FORCE_CONSTANTS and thermal_properties.yaml from VCA phonon calculations performed within the SOC framework, combining relativistic and vibrational thermodynamic corrections. The computed properties are used to map the AFM–FM magnetic crossover near MnTe0.75Sb0.25, demonstrate disorder- and spin-induced phonon broadening, identify a semiconductor-to-metal crossover, and quantify the pronounced magnetoelastic volume response near the magnetic phase boundary.

36 MATERIALS SCIENCE↗