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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 19 records

Calculations of molecular ionization energies using a self-consistent-charge Hartree-Fock-Slater method

A numerical-variational method for performing self-consistent molecular calculations in the Hartree-Fock-Slater (HFS) model is presented. Molecular wavefunctions are expanded in terms of basis sets constructed from numerical HFS solutions of selected one-center atomlike problems. Binding energies and wavefunctions for the molecules are generated using a discrete variational method for a given molecular potential. In the self-consistent-charge (SCC) approximation to the complete self-consistent-field (SCF) method, results of a Mulliken population analysis of the molecular eigenfunctions are used in each iteration to produce 'atomic' occupation numbers. The simplest SCC potential is then obtained from overlapping spherical atomlike charge distributions. Molecular ionization energies are calculated using the transition-state procedure; results are given for CO, H2O, H2S, AlCl, InCl, and the Ni5O surface complex. Agreement between experimental and theoretical ionization energies for the free-molecule valence levels is generally within 1 eV. The simple SCC procedure gives a reasonably good approximation to the molecular potential, as shown by comparison with experiment, and with complete SCF calculations for CO, H2O, and H2S.

Rosen, A.↗

Reflectance- and radiance-based methods for the in-flight absolute calibration of multispectral sensors

Variations reported in the in-flight absolute radiometric calibration of the Coastal Zone Color Scanner (CZCS) and the Thematic Mapper (TM) on Landsat 4 are reviewed. At short wavelengths these sensors exhibited a gradual reduction in response, while in the midinfrared the TM showed oscillatory variations, according to the results of TM internal calibration. The methodology and results are presented for five reflectance-based calibrations of the Landsat 5 TM at White Sands, NM, in the period July 1984 to November 1985. These show a + or - 2.8 percent standard deviation for the six solar-reflective bands. Analysis and preliminary results of a second, independent calibration method, based on radiance measurements from a helicopter at White Sands, indicate that this is potentially an accurate method for corroborating the results from the reflectance-based method.

Slater, P. N.↗

Computational Fluid Dynamics (CFD) Simulation of Hypersonic Turbine-Based Combined-Cycle (TBCC) Inlet Mode Transition

Methods of computational fluid dynamics were applied to simulate the aerodynamics within the turbine flowpath of a turbine-based combined-cycle propulsion system during inlet mode transition at Mach 4. Inlet mode transition involved the rotation of a splitter cowl to close the turbine flowpath to allow the full operation of a parallel dual-mode ramjet/scramjet flowpath. Steady-state simulations were performed at splitter cowl positions of 0deg, -2deg, -4deg, and -5.7deg, at which the turbine flowpath was closed half way. The simulations satisfied one objective of providing a greater understanding of the flow during inlet mode transition. Comparisons of the simulation results with wind-tunnel test data addressed another objective of assessing the applicability of the simulation methods for simulating inlet mode transition. The simulations showed that inlet mode transition could occur in a stable manner and that accurate modeling of the interactions among the shock waves, boundary layers, and porous bleed regions was critical for evaluating the inlet static and total pressures, bleed flow rates, and bleed plenum pressures. The simulations compared well with some of the wind-tunnel data, but uncertainties in both the windtunnel data and simulations prevented a formal evaluation of the accuracy of the simulation methods.

Slater, John W.↗

Electronic wave functions for atoms. I.

Atomic wave functions determination by configuration interaction method, constructing Slater type orbitals into orthogonal set of smaller dimensions

Bunge, C. F.↗

The importance and attainment of accurate absolute radiometric calibration

The importance of accurate absolute radiometric calibration is discussed by reference to the needs of those wishing to validate or use models describing the interaction of electromagnetic radiation with the atmosphere and earth surface features. The in-flight calibration methods used for the Landsat Thematic Mapper (TM) and the Systeme Probatoire d'Observation de la Terre, Haute Resolution visible (SPOT/HRV) systems are described and their limitations discussed. The questionable stability of in-flight absolute calibration methods suggests the use of a radiative transfer program to predict the apparent radiance, at the entrance pupil of the sensor, of a ground site of measured reflectance imaged through a well characterized atmosphere. The uncertainties of such a method are discussed.

Slater, P. N.↗

Spectroradiometric calibration of the Thematic Mapper and Multispectral Scanner system

The newly built Caste spectropolarimeters gave satisfactory performance during tests in the solar radiometer and helicopter modes. A bandwidth normalization technique based on analysis of the moments of the spectral responsivity curves was used to analyze the spectral bands of the MSS and TM subsystems of LANDSAT 4 and 5 satellites. Results include the effective wavelength, the bandpass, the wavelength limits, and the normalized responsivity for each spectral channel. Temperature coefficients for TM PF channel 6 were also derived. The moments normalization method used yields sensor parameters whose derivation is independent of source characteristics (i.e., incident solar spectral irradiance, atmospheric transmittance, or ground reflectance). The errors expected using these parameters are lower than those expected using other normalization methods.

Palmer, J. M.↗

Theoretical study of collinear Be + FH/nu1/ yields BeF/nu2/ + H

The potential energy surface for collinear Be + FH yields BeF + H was studied at various levels of ab initio approximation. A final surface was obtained from a first order configuration interaction wave function, using the iterative orbital method and a medium-sized basis of Slater atomic functions. The exothermicity is computed to be 6 kcal/mole; the barrier height is predicted to be about 28 kcal/mole at a geometry where both internuclear separations are extended by about 0.4 bohr from their asymptotic equilibrium values. This surface differs qualitatively from simple LEPS models.

Schor, H.↗

Computer-generated formulas for three-center nuclear-attraction integrals (electrostatic potential) for Slater-type orbitals

The computer-assisted C-matrix, Loewdin-alpha-function, single-center expansion method in spherical harmonics has been applied to the three-center nuclear-attraction integral (potential due to the product of separated Slater-type orbitals). Exact formulas are produced for 13 terms of an infinite series that permits evaluation to ten decimal digits of an example using 1s orbitals.

Jones, H. W.↗

Semiempirical Theories of the Affinities of Negative Atomic Ions

The determination of the electron affinities of negative atomic ions by means of direct experimental investigation is limited. To supplement the meager experimental results, several semiempirical theories have been advanced. One commonly used technique involves extrapolating the electron affinities along the isoelectronic sequences, The most recent of these extrapolations Is studied by extending the method to Include one more member of the isoelectronic sequence, When the results show that this extension does not increase the accuracy of the calculations, several possible explanations for this situation are explored. A different approach to the problem is suggested by the regularities appearing in the electron affinities. Noting that the regular linear pattern that exists for the ionization potentials of the p electrons as a function of Z, repeats itself for different degrees of ionization q, the slopes and intercepts of these curves are extrapolated to the case of the negative Ion. The method is placed on a theoretical basis by calculating the Slater parameters as functions of q and n, the number of equivalent p-electrons. These functions are no more than quadratic in q and n. The electron affinities are calculated by extending the linear relations that exist for the neutral atoms and positive ions to the negative ions. The extrapolated. slopes are apparently correct, but the intercepts must be slightly altered to agree with experiment. For this purpose one or two experimental affinities (depending on the extrapolation method) are used in each of the two short periods. The two extrapolation methods used are: (A) an isoelectronic sequence extrapolation of the linear pattern as such; (B) the same extrapolation of a linearization of this pattern (configuration centers) combined with an extrapolation of the other terms of the ground configurations. The latter method Is preferable, since it requires only experimental point for each period. The results agree within experimental error with all data, except with the most recent value of C, which lies 10% lower.

Edie, John W.↗

Radiometric calibration of the Earth observing system's imaging sensors

Philosophy, requirements, and methods of calibration of multispectral space sensor systems as applicable to the Earth Observing System (EOS) are discussed. Vicarious methods for calibration of low spatial resolution systems, with respect to the Advanced Very High Resolution Radiometer (AVHRR), are then summarized. Finally, a theoretical introduction is given to a new vicarious method of calibration using the ratio of diffuse-to-global irradiance at the Earth's surfaces as the key input. This may provide an additional independent method for in-flight calibration.

Slater, P. N.↗

One-center r sub ij integrals over Slater-type orbitals.

Expressions are derived for the integrals which arise in calculations of atomic wavefunctions of four or more electrons, using the method of explicit introduction of interelectronic distances into a configuration interaction wavefunction (subject to the restriction of at most one interelectronic distance per configuration). The approach followed in the derivations is similar to one followed by OEhrn and Nordling for three electron integrals; however, in extending the OEhrn and Nordling scheme to four electrons for a basis of s, p, and d Slater-type orbitals, numerical snags are encountered which have been obviated by a Euler transformation on certain of the auxiliary integrals.

Sims, J. S.↗

Field calibration of reference reflectance panels

A procedure for calibrating reference reflectance panels using the sun as the radiation source and a pressed-polytetrafluoroethylene powder standard is described. The directional/directional reflectance factor and the directional/hemispheric reflectance factor are examined. Directional/directional voltage responses for pressed-halon are analyzed. Three painted BaSO4 and one painted halon were calibrated using the proposed procedure. The effects of diffuse irradiance on reflectance-factor measurements are investigated. It is determined that the method has an accuracy on the order of 1 percent. The advantages and disadvantages of this method are discussed.

Jackson, Ray D.↗

Spectroradiometric calibration of the thematic mapper and multispectral scanner system

The design of a spectroradiometer under construction for atmosheric and surface measurements at White Sands, New Mexico is described. The instrument's observation capability encompasses (1) measuring the solar radiance at a number of wavelengths as a function of air mass for Langley plot analysis in order to generate the optical depth; (2) measuring the ground radiance to determine the absolute ground reflectance; and (3) measuring the sky radiance as a method of checking the accuracy of the radiative transfer program.

Slater, P. N.↗

Design and Analysis Tools for Supersonic Inlets

Computational tools are being developed for the design and analysis of supersonic inlets. The objective is to update existing tools and provide design and low-order aerodynamic analysis capability for advanced inlet concepts. The Inlet Tools effort includes aspects of creating an electronic database of inlet design information, a document describing inlet design and analysis methods, a geometry model for describing the shape of inlets, and computer tools that implement the geometry model and methods. The geometry model has a set of basic inlet shapes that include pitot, two-dimensional, axisymmetric, and stream-traced inlet shapes. The inlet model divides the inlet flow field into parts that facilitate the design and analysis methods. The inlet geometry model constructs the inlet surfaces through the generation and transformation of planar entities based on key inlet design factors. Future efforts will focus on developing the inlet geometry model, the inlet design and analysis methods, a Fortran 95 code to implement the model and methods. Other computational platforms, such as Java, will also be explored.

Slater, John W.↗

INCREASING THE TRANSPARENCY AND REPRODUCIBILITY OF SPACE RADIATION SCIENCE: THE RADIATION BIOLOGY ONTOLOGY

Among the primary objectives of the Open/Open-Source Science paradigm are making scientific investigation data transparent and results reproducible [1], objectives shared by the FAIR principles [2]. To accomplish this, the conceptual framework that includes all the investigation objects needs to be accurately captured and communicated to all data consumers. A large part of this requires using metadata standards to annotate data collected. These standards should be readily accessible, informed by scientific community consensus and sufficiently specific to encompass all of the important aspects of the investigation. Starting in 2020 we have been co-leading an open consortium to develop a new metadata standard, the Radiation Biology Ontology (RBO), through the Open Biological and Biomedical Ontologies (OBO) Foundry [3]. We began by transforming many of the terms from the National Council on Radiation Protection and Measurement into concepts that can be formally related to existing OBO Foundry classes or attributes. We then identified and imported into the RBO existing OBO Foundry classes that have obvious relevance for radiation biomedicine (for example, concepts from the Environment Ontology that describe radiative processes, and concepts from the Gene Ontology dealing with molecular and cellular responses to radiation). Finally, we scrutinized datasets from investigations of radiation effects held in NASA GeneLab and LSDA repositories and added additional classes, instances, and attributes into the RBO that should be used to annotate these data. We developed the RBO using the open-source tools of GitHub and publish the RBO periodically through the NIH/NCBI BioPortal website, so systems worldwide can leverage the knowledge it contains [4]. This initial phase of concept modeling has yielded an RBO that at present has more than 300 declared concepts, with more than 3500 additional concepts imported from other OBO Foundry ontologies. While this first phase has focused on concepts for annotating samples, environments, exposures, and measurements, the next phase will center on supporting annotation of results and findings, such as concept models of molecular, cellular and tissue effects. The value of the RBO will be determined in part by our ability to engage the community in its development, and we have established a Radiobiology Informatics Consortium with unrestricted membership as the owner of the RBO in order to encourage investigators, system owners and other to join in this effort. Anyone can report issues or request new concept modeling or other features directly on GitHub. By using the BioPortal application programming interface, systems can pose dynamic queries to the latest version of the RBO for information on individual classes or entire hierarchies; this design eliminates the need for systems to be updated in order to use newer versions of the RBO. We hope to contribute to the advancement of open radiobiological science through the continued, open development of the RBO, that will provide more precise, machine-interpretable descriptions of investigations, as well as support data meta-analysis through machine learning or other artificial intelligence methods.

knowledge↗

Spectroradiometric considerations for advanced land observing systems

Research aimed at improving the inflight absolute radiometric calibration of advanced land observing systems was initiated. Emphasis was on the satellite sensor calibration program at White Sands. Topics addressed include: absolute radiometric calibration of advanced remote sensing; atmospheric effects on reflected radiation; inflight radiometric calibration; field radiometric methods for reflectance and atmospheric measurement; and calibration of field relectance radiometers.

Slater, P. N.↗

Variations in in-flight absolute radiometric calibration

Variations in the in-flight absolute radiometric calibration of the Coastal Zone Color Scanner and the Thematic Mapper (TM) are reviewed. At short wavelengths, the sensors show a gradual reduction in response, while in the mid-IR the TM shows oscillatory variations. One set of measurements made at White Sands, New Mexico shows anomalous results in TM bands 2 and 4. The results of a reflectance-based and a radiance-based calibration method at White Sands are described. An analysis of the radiance-based method shows the value of such measurements from helicopter altitudes for calibration.

Slater, Philip N.↗