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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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11 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Nucleosynthesis in AGB stars: Observation of Mg-25 and Mg-26 in IRC+10216 and possible detection of Al-26

We report the detection in the circumstellar envelope IRC+10216 of millimeter lines of the rare isotopomers (25)MgNC and (26)MgNC, as well as of a line at 234433 MHz, which could be the J= 7-6 transition of (26)AlF (an alternate, although less likely identified would be the J= 9-8 transition of NaF). The derived Mg-24:Mg-25:Mg-26 isotopic abundance ratios (78 : 11+/- 1 : 11 +/-1) are consistent with the solar system values (79.0:10.0:11.0), following Anders & Grevesse 1989). According to new calculations of evolutionary models of 3 solar mass and 5 solar mass asymptotic giant branch (AGB) stars, these ratios and the previously measured N, O and Si isotopic ratios imply that the central star had an initial mass 3 solar mass (less than or equal to M(sub *, ini) less than 5 solar mass and has already experienced many 3rd dredge-up events. From this, it can be predicted that the Al-26/Al-27 isotopics ratio lies between 0.01 and 0.08; in fact, the value derived in the case that U234433 arises from (26)AlF is Al-26/Al-27 = 0.04. The identification of the (25)MgNC and (26)MgNC lines was made possible by ab-initio quantum mechanical calculations of the molecule geometrical structure. It was confirmed through millimeter-wave laboratory measurements. The quantum mechanical calculations are briefly described and the laboratory results presented in some detail. The rotation constants B, D, H and the spin-rotation constant gamma of (25)MgNC and (26)MgNC are determined from a fit of laboratory and astronomical data.

Guelin, M.↗
NASA NTRS1993

Phase space localization for anti-de Sitter quantum mechanics and its zero curvature limit

Using techniques of geometric quantization and SO(sub 0)(3,2)-coherent states, a notion of optimal localization on phase space is defined for the quantum theory of a massive and spinning particle in anti-de Sitter space time. It is shown that this notion disappears in the zero curvature limit, providing one with a concrete example of the regularizing character of the constant (nonzero) curvature of the anti-de Sitter space time. As a byproduct a geometric characterization of masslessness is obtained.

Elgradechi, Amine M.↗
NASA NTRS1986

Comparison of abrasion model differences in heavy ion fragmentation - Optical versus geometric models

Two different abrasion formalisms, one based on an energy-independent geometric model and the other based on a quantum-mechanical optical model, are shown to yield comparable fragmentation cross section predictions when used as input to an abrasion-ablation frictional-spectator interaction fragmentation calculation which includes electromagnetic dissociation contributions. The results suggest that any dependence upon the incident ion's kinetic energy above 200 MeV/nucleon is weak. It is also noted that the larger surface diffusiveness of the optical model densities only affects nuclear cross sections for near-projectile-mass fragments, while for heavier nuclei, the sizable cross-section contributions from electromagnetic dissociation negate these differences.

Townsend, L. W.↗
NASA NTRS1985

Charge-to-mass dispersion methods for abrasion-ablation fragmentation models

Methods to describe the charge-to-mass dispersion distributions of projectile prefragments are presented and used to determine individual isotope cross-sections or various elements produced in the fragmentation of relativistic argon nuclei by carbon targets. Although slight improvements in predicted cross-sections are obtained for the quantum mechanical giant dipole resonance (GDR) distribution when compared qith the predictions of the geometric GDR model, the closest agreement between theory and experiment continues to be obtained with the simple hypergeometric distribution, which treats the nucleons in the nucleus as completely uncorrelated.

Townsend, L. W.↗
NASA NTRS1977

Geometrization of the Dirac theory of the electron

Using the concept of parallel displacement of a half vector, the Dirac equations are generally written in invariant form. The energy tensor is formed and both the macroscopic and quantum mechanic equations of motion are set up. The former have the usual form: divergence of the energy tensor equals the Lorentz force and the latter are essentially identical with those of the geodesic line.

Fock, V.↗
NASA NTRS1984

An abrasion-ablation model description of galactic heavy-ion fragmentation

The fragmentation of high-energy galactic heavy ions by nuclear interactions with arbitrary target nuclei is described within the context of a simple abrasion-ablation fragmentation model. The abrasion part of the theory utilizes a quantum-mechanical formalism based upon an optical model potential approximation to the exact nucleus-nucleus multiple-scattering series. Nuclear charge distributions of the excited prefragments are calculated using either a hypergeometric distribution or a method based upon the zero-point oscillations of the giant dipole resonance. The excitation energy of the prefragment is estimated from the geometric clean-cut abrasion-ablation model. The decay probabilities for the various particle emission channels, in the ablation stage of the fragmentation, are obtained from the EVAP-4 Monte Carlo computer program. Elemental production cross sections for 1.88-GeV/nucleon iron colliding with carbon, silver, and lead targets are calculated and compared with experimental data and with the predictions from the semiempirical relations of Silberberg and Tsao.

Townsend, L. W.↗
NASA NTRS1997

Formation of Carbon Nanotube Based Gears: Quantum Chemistry and Molecular Mechanics Study of the Electrophilic Addition of o-Benzyne to Fullerenes, Graphene, and Nanotubes

Considerable progress has been made in recent years in chemical functionalization of fullerene molecules. In some cases, the predominant reaction products are different from those obtained (using the same reactants) from polycyclic aromatic hydrocarbons (PAHs). One such example is the cycloaddition of o-benzyne to C60. It is well established that benzyne adds across one of the rings in naphthalene, anthracene and other PAHs forming the [2+4] cycloaddition product (benzobicyclo[2.2.2.]-octatriene with naphthalene and triptycene with anthracene). However, Hoke et al demonstrated that the only reaction path for o-benzyne with C60 leads to the [2+2] cycloaddition product in which benzyne adds across one of the interpentagonal bonds (forming a cyclobutene ring in the process). Either reaction product results in a loss of aromaticity and distortion of the PAH or fullerene substrate, and in a loss of strain in the benzyne. It is not clear, however, why different products are preferred in these cases. In the current paper, we consider the stability of benzyne-nanotube adducts and the ability of Brenner's potential energy model to describe the structure and stability of these adducts. The Brenner potential has been widely used for describing diamondoid and graphitic carbon. Recently it has also been used for molecular mechanics and molecular dynamics simulations of fullerenes and nanotubes. However, it has not been tested for the case of functionalized fullerenes (especially with highly strained geometries). We use the Brenner potential for our companion nanogear simulations and believe that it should be calibrated to insure that those simulations are physically reasonable. In the present work, Density Functional theory (DFT) calculations are used to determine the preferred geometric structures and energetics for this calibration. The DFT method is a kind of ab initio quantum chemistry method for determining the electronic structure of molecules. For a given basis set expansion, it is comparable in accuracy to the MP2 method (better than Hartree Fock, but less accurate than more extensive electron correlation methods such as MP4 or CCSD). However, for systems with large numbers of basis functions it more efficient than any other methods that include electron correlation effects. In this presentation we show the results of DFT calculations for the reaction of benzyne with naphthalene, C60, and nanotube models. We compare energies for [2+2] and [2+4] cycloaddition products. The preferred products for the naphthalene and C60 reactions have been determined by experiment and, thus, these cases serve as a validation of our quantum chemical approach. We also compare the DFT and Brenner potential results. Finally we can predict the likelihood of reaction between benzyne and nanotubes.

Jaffe, Richard↗
NASA NTRS1992

Electron impact polarization of atomic spectral lines. I - A general theoretical scheme

A suitable theoretical scheme able to describe, in a wide variety of astrophysical situations, the phenomenon of atomic line polarization by electron impact is developed. Starting from the general principles of quantum mechanics and assuming the Born approximation, the rate equations for the density matrix elements of a multilevel atomic system, interacting with a nonrelativistic electron beam having any kind of angular distribution, are derived in full generality. The resulting theory generalizes the previous ones by accounting for the collisional rates and the cross sections concerning both inelastic and superelastic collisions (in any geometrical situation), and, moreover, by taking into account the coherences among Zeeman sublevels split by a magnetic field. As an example of particular relevance, the general formulas derived in the first sections of the paper are subsequently particularized to the case of the electric dipole interaction.

Fineschi, Silvano↗
NASA NTRS2000

A Geometrical Approach to Bell's Theorem

Bell's theorem can be proved through simple geometrical reasoning, without the need for the Psi function, probability distributions, or calculus. The proof is based on N. David Mermin's explication of the Einstein-Podolsky-Rosen-Bohm experiment, which involves Stern-Gerlach detectors which flash red or green lights when detecting spin-up or spin-down. The statistics of local hidden variable theories for this experiment can be arranged in colored strips from which simple inequalities can be deduced. These inequalities lead to a demonstration of Bell's theorem. Moreover, all local hidden variable theories can be graphed in such a way as to enclose their statistics in a pyramid, with the quantum-mechanical result lying a finite distance beneath the base of the pyramid.

Rubincam, David Parry↗
NASA NTRSDate not supplied

REACTER 2.0: Quantum-Informed Reaction Constraints and Automated Interaction Typing

REACTER is a heuristic method for modeling chemical reactions in classical molecular dynamics simulations, implemented in LAMMPS as fix bond/react. The authors recently extended LAMMPS to support alphanumeric labels for atom types, bond types etc., which enables the pre- and post-reaction templates required by the REACTER protocol to be portable between different simulations and greatly simplifies the task of creating simulation-ready reaction templates. To further increase the generality of reaction templates, support for wildcard characters within atom types has been added, along with the automatic assignment of interaction types for new bonds, angles, etc. based on the involved atom types. In some cases, this feature can express a class of reactions with one pair of reaction templates, where previously dozens may have been required. Advanced reaction constraints have also been added, including an Arrhenius constraint to enforce an effective activation energy, a root-mean-square-deviation option for complex geometrical constraints, as well as a custom constraint that leverages LAMMPS’ powerful built-in variable framework. Other new features include variable support for various inputs (e.g., to allow reaction rates or cutoffs to be dependent on overall conversion), on-the-fly update of molecule IDs, and the ability to create new atoms positioned with respect to the reaction site. The new features are applied to modeling polymeric, thermosetting and composite materials, and advanced applications of the new reaction constraints are demonstrated. For example, REACTER is shown to accurately reproduce mechanically-induced bond breaking, as characterized by third-order DFT-based tight-binding (DFTB3) simulations, via a constraint on the total potential energy of the involved atoms.

polymer simulations↗