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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 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Reconstruction of Long-Lived Radionuclide Intakes for Techa Riverside Residents: Cesium-137

Radioactive contamination of the Techa River (Southern Urals, Russia) occurred from 1949–1956 due to routine and accidental releases of liquid radioactive wastes from the Mayak Production Association. The long-lived radionuclides in the releases were 90Sr and 137Cs. Contamination of the components of the Techa River system resulted in chronic external and internal exposure of about 30,000 residents of riverside villages. Data on radionuclide intake with diet are used to estimate internal dose in the Techa River Dosimetry System (TRDS), which was elaborated for the assessment of radiogenic risk for Techa Riverside residents. The 90Sri ntake function was recently improved taking into account the recently available archival data on radionuclide releases and in-depth analysis of the extensive data on 90Sr measurements in Techa Riverside residents. The main purpose of this paper is to evaluate the dietary intake of 137Cs by Techa Riverside residents. The 137Cs intake with river water used for drinking was reconstructed on the basis of the 90Sr intake-function and the concentration ratio 137Cs/90Sr in river water. Intake via 137Cs transfer from floodplain soil to grass and cows’ milk was evaluated for the first time. As a result, the maximal 137Cs intake level was indicated near the site of releases in upper-Techa River settlements (8,000–9,000 kBq). For villages located on the lower Techa River the 137Cs intake was significantly less (down to 300 kBq). Cows’ milk was the main source of 137Cs in diet in the upper-Techa.

cesium-137↗
DOE OSTI2011

First-principles study of boron oxygen hole centers in crystals: Electronic structures and nuclear hyperfine and quadrupole parameters

The electronic structures, nuclear hyperfine coupling constants, and nuclear quadrupole parameters of fundamental boron oxygen hole centers (BOHCs) in zircon (ZrSiO{sub 4}, I4{sub 1}/amd) and calcite (CaCO{sub 3}, R3c) have been investigated using ab initio Hartree-Fock (HF) and various density functional theory (DFT) methods based on the supercell models with all-electron localized basis sets. Both exact HF exchange and appropriate correlation functionals are important in describing the BOHCs, and the parameter-free hybrid method based on Perdew, Burke, and Ernzerhof density functionals (PBE0) turns out to be the best DFT method in reproducing the electron paramagnetic resonance (EPR) data. Our results reveal three distinct types of simple-spin (S = 1/2) [BO{sub 3}]{sup 2-} centers in calcite: (i) the classic [BO{sub 3}]{sup 2-} radical with the D{sub 3h} symmetry and the unpaired spin equally distributed on the three oxygen atoms (i.e. the O{sub 3}{sup 5-} type); (ii) the previously reported [BO{sub 2}]{sup 0} center with the unpaired spin equally distributed on two of the three oxygen atoms (O{sub 2}{sup 3-}); and (iii) a new variety with {approx}90% of its unpaired spin localized on one (O{sup -}) of the three oxygen atoms with a long B-O bond (1.44 A). Calculations confirm the unusual [BO{sub 4}]{sup 0} center in zircon and show it to arise from a highly distorted configuration with 90% of the unpaired spin on one oxygen atom that has a considerably longer B-O bond (1.68 A) than its three counterparts (1.45 A). The calculated magnitudes and directions of {sup 11}B and {sup 17}O hyperfine coupling constants and nuclear quadrupole constants for the [BO{sub 4}]{sup 0} center in zircon are in excellent agreement with the 15 K EPR experimental data. These BOHCs are all characterized by a small negative spin density on the central B atom arising from spin polarization. Our calculations also demonstrate that the spin densities on BOHCs are affected substantially by crystalline environments, and so periodic boundary treatment, such as the supercell scheme, is a must in accounting for the electronic and spin structures of BOHCs in crystals. These atomistic and electronic models of BOHCs in the crystalline matrices provide new insights into their precursors and counterparts in glasses and other amorphous materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2006

Nonlinear Acoustic Response of an Aircraft Fuselage Sidewall Structure by a Reduced-Order Analysis

A reduced-order nonlinear analysis of a structurally complex aircraft fuselage sidewall panel is undertaken to explore issues associated with application of such analyses to practical structures. Of primary interest is the trade-off between computational efficiency and accuracy. An approach to modal basis selection is offered based upon the modal participation in the linear regime. The nonlinear static response to a uniform pressure loading and nonlinear random response to a uniformly distributed acoustic loading are computed. Comparisons of the static response with a nonlinear static solution in physical degrees-of-freedom demonstrate the efficacy of the approach taken for modal basis selection. Changes in the modal participation as a function of static and random loading levels suggest a means for improvement in the basis selection.

Przekop, Adam↗
NASA NTRS1991

Ab initio study of the electrostatic multipole nature of torsional potentials in CH3SSCH3, CH3SSH, and HOOH

The origin of torsional potentials in H3CSSCH3, H3CSSH, and HOOH and the anisotropy of the local charge distribution has been analyzed in terms of atomic multipoles calculated from the ab initio LCAO-MO-SCF wave function in the 6-31G* basis set. The results indicate that for longer -S-S-bonds the major contribution to these torsional barriers are electrostatic interactions of the atomic multipoles located on two atoms forming the rotated bond. This finding demonstrates the important role of electrostatic 1-2 interatomic interactions, usually neglected in conformational studies. It also opens the possibility to derive directly from accurate ab initio wave functions a simple nonempirical torsional potential involving atomic multipoles of two bonded atoms defining the torsional angle. For shorter -O-O- bonds, use of more precise models and inclusion of 1-3 interactions seems to be necessary.

NASA Program Exobiology↗
DOE OSTI2015

Discretising the velocity distribution for directional dark matter experiments

Dark matter (DM) direct detection experiments which are directionally-sensitive may be the only method of probing the full velocity distribution function (VDF) of the Galactic DM halo. We present an angular basis for the DM VDF which can be used to parametrise the distribution in order to mitigate astrophysical uncertainties in future directional experiments and extract information about the DM halo. This basis consists of discretising the VDF in a series of angular bins, with the VDF being only a function of the DM speed v within each bin. In contrast to other methods, such as spherical harmonic expansions, the use of this basis allows us to guarantee that the resulting VDF is everywhere positive and therefore physical. We present a recipe for calculating the event rates corresponding to the discrete VDF for an arbitrary number of angular bins N and investigate the discretisation error which is introduced in this way. For smooth, Standard Halo Model-like distribution functions, only N=3 angular bins are required to achieve an accuracy of around 10–30% in the number of events in each bin. Shortly after confirmation of the DM origin of the signal with around 50 events, this accuracy should be sufficient to allow the discretised velocity distribution to be employed reliably. For more extreme VDFs (such as streams), the discretisation error is typically much larger, but can be improved with increasing N. This method paves the way towards an astrophysics-independent analysis framework for the directional detection of dark matter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1986

Theoretical dipole moments for the first-row transition metal hydrides

Spectroscopic parameters (D sub e, r sub e, mu) are determined for the first-row transition metal hydrides using better than DZP basis sets at the modified coupled pair functional (MCPF) level. Extensive comparisons between MCPF and complete-active space self-consistent field (CASSCF)/MRCI calculations with natural orbital iterations, and studies with more extensive basis sets, show this level of treatment to supply an accurate and cost-effective treatment of these systems. For the transition metal hydrides, the bonding can arise from either the 3d(n)4s(2) or 3d(n + 1)4s(1) atomic asymptotes, or a mixture of both. Since the dipole moment arising from these two bonding mechanisms is very different, the dipole moment is found to be directly related to the 3d population. Thus, the magnitude of the dipole moments provides a sensitive test of the wave function, and gives insight into the nature of the bonding.

Chong, D. P.↗
NASA NTRS1988

Future spacecraft propulsion

Propulsion requirements for launch vehicles, upper stages, satellites and platforms, and planetary spacecraft are described from a functional perspective and compared on an energy basis. Mission velocity requirements for a range of missions are presented. A simple model relating optimum exhaust velocity and maximum system delta-V as a function of system-specific energy is developed, which provides insight into the relationship between system performance and various power and propulsion subsystem characteristics. Based on this model, various advanced propulsion options, e.g., the solid-core nuclear rocket and nuclear electric propulsion, are evaluated, and the implications of this analysis for propulsion and power system technology development programs are discussed. The objective of this paper is to provide an overview of future propulsion requirements for the nonspecialist.

Garrison, P. W.↗
DOE OSTI2012

Crystallization and functionality of inorganic materials

In this article, we briefly summarized our recent work on the studies of crystallization and functionality of inorganic materials. On the basis of the chemical bonding theory of single crystal growth, we can quantitatively simulate Cu{sub 2}O crystallization processes in solution system. We also kinetically controlled Cu{sub 2}O crystallization process in the reduction solution route. Lithium ion battery and supercapacitor performances of some oxides such as Co{sub 3}O{sub 4} and MnO{sub 2} were shown to elucidate the important effect of crystallization on functionality of inorganic materials. This work encourages us to create novel functionalities through the study of crystallization of inorganic materials, which warrants more chances in the field of functional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Solving the Schrödinger equation of molecules by relaxing the antisymmetry rule: Inter-exchange theory

The Schrödinger equation (SE) and the antisymmetry principle constitute the governing principle of chemistry. A general method of solving the SE was presented before as the free complement (FC) theory, which gave highly accurate solutions for small atoms and molecules. We assume here to use the FC theory starting from the local valence bond wave function. When this theory is applied to larger molecules, antisymmetrizations of electronic wave functions become time-consuming and therefore, an additional breakthrough is necessary concerning the antisymmetry principle. Usually, in molecular calculations, we first construct the wave function to satisfy the antisymmetry rule, “electronic wave functions must be prescribed to be antisymmetric for all exchanges of electrons, otherwise bosonic interference may disturb the basis of the science.” Starting from determinantal wave functions is typical. Here, we give an antisymmetrization theory, called inter-exchange (iExg) theory, by dividing molecular antisymmetrizations to those within atoms and between atoms. For the electrons belonging to distant atoms in a molecule, only partial antisymmetrizations or even no antisymmetrizations are necessary, depending on the distance between the atoms. So, the above antisymmetry rule is not necessarily followed strictly to get the results of a desired accuracy. For this and other reasons, the necessary parts of the antisymmetrization operations become very small as molecules become larger, leading finally to the operation counts of lower orders of N, the number of electrons. This theory creates a natural antisymmetrization method that is useful for large molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Ensemble averaged structure–function relationship for nanocrystals: effective superparamagnetic Fe clusters with catalytically active Pt skin [Ensemble averaged structure-function relationship for composite nanocrystals: magnetic bcc Fe clusters with catalytically active fcc Pt skin]

Practical applications require the production and usage of metallic nanocrystals (NCs) in large ensembles. Besides, due to their cluster-bulk solid duality, metallic NCs exhibit a large degree of structural diversity. This poses the question as to what atomic-scale basis is to be used when the structure–function relationship for metallic NCs is to be quantified precisely. In this paper, we address the question by studying bi-functional Fe core-Pt skin type NCs optimized for practical applications. In particular, the cluster-like Fe core and skin-like Pt surface of the NCs exhibit superparamagnetic properties and a superb catalytic activity for the oxygen reduction reaction, respectively. We determine the atomic-scale structure of the NCs by non-traditional resonant high-energy X-ray diffraction coupled to atomic pair distribution function analysis. Using the experimental structure data we explain the observed magnetic and catalytic behavior of the NCs in a quantitative manner. Lastly, we demonstrate that NC ensemble-averaged 3D positions of atoms obtained by advanced X-ray scattering techniques are a very proper basis for not only establishing but also quantifying the structure–function relationship for the increasingly complex metallic NCs explored for practical applications.

36 MATERIALS SCIENCE↗
NASA NTRS1995

A manual for pyrotechnic design, development and qualification

Although pyrotechnic devices have been singularly responsible for the success of many of the critical mechanical functions in aerospace programs for over 30 years, ground and in-flight failures continue to occur. Subsequent investigations reveal that little or no quantitative information is available on measuring the effects on performance of system variables or on determining functional margins. Pyrotechnics are considered to be readily available and, therefore, can be managed by any subsystem in which they are applied, such as structure, propulsion, electric power, or life support. The primary purpose of this manual is to alter the concept that the use of pyrotechnics is an art and refute 'justifications' that applications do not need to be understood by providing information on pyrotechnic design, development, and qualification on an engineering basis. Included are approaches to demonstrate functional reliability with less than 10 units, how to manage pyrotechnic-unique requirements, and methods to assure that the system is properly assembled and will perform the required tasks.

Bement, Laurence J.↗
DOE OSTI2025

ASDF: A Compiler for Qwerty, a Basis-Oriented Quantum Programming Language

Qwerty is a high-level quantum programming language built on bases and functions rather than circuits. This new paradigm introduces new challenges in compilation, namely synthesizing circuits from basis translations and automatically specializing adjoint or predicated forms of functions. This paper presents ASDF, an open-source compiler for Qwerty that answers these challenges in compiling basis-oriented languages. Enabled with a novel high-level quantum IR implemented in the MLIR framework, our compiler produces OpenQASM 3 or QIR for either simulation or execution on hardware. Our compiler is evaluated by comparing the fault-tolerant resource requirements of generated circuits with other compilers, finding that ASDF produces circuits with comparable cost to prior circuit-oriented compilers.

Adams, Austin J [Georgia Tech]↗
DOE OSTI2020

Materials Data on BaSi by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2021

Control of plasmons in doped topological insulators via basis atoms

Collective excitations in topologically nontrivial systems have attracted considerable attention in recent years. Here we study plasmons in the Su-Schrieffer-Heeger model whose low-energy electronic band is only partially filled, such that the system is metallic. Using the random phase approximation, we calculate the intra- and interband polarization functions and determine the bulk plasmonic dispersion from the dielectric function. In this work, we find that the sublattice basis states strongly affect the polarization functions and therefore control the system’s plasmonic excitations. By varying the real-space separation of these local orbitals, one can thus selectively enhance or suppress the plasmonic energies via a tunable trade-off between intraband and interband screening processes. Specifically, this mechanism can be used to stabilize undamped high energy plasmons that have already been reported in related models. We propose scenarios on how to control and observe these effects in experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Experimental and theoretical spectroscopic studies of branchlet-like SrCO{sub 3} superarchitecture

Novel SrCO{sub 3} superarchitecture was prepared by a simple and inexpensive wet chemical method at room temperature has been investigated. The SrCO{sub 3} super architecture is in branchlet-like morphology with diameter of 1 µm and composed of numerous well-aligned nanorods of 52 nm in diameter. It was found that the morphology of the product strongly dependent on the experimental parameters, such as the concentration of aqueous NaOH solution and the reaction temperature. The synthesized nanostructure has been characterized by Field emission scanning electron microscopy (FESEM), X-ray diffraction (XRD), FT-IR and Raman spectroscopies. The vibrational frequencies of the fundamental modes of the compound have been precisely assigned and theoretical results were compared with the experimental vibrations. Theoretical information of the vibrational frequencies (FT-IR and Raman) was obtained by means of Density functional theory (DFT) calculations using DGDZVP basis set. HOMO-LUMO energy gap has been calculated. The Molecular Electrostatic Potential (MEP) analysis reveals the sites for electrophilic attack and nucleophilic reactions in the molecule.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗