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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Extending Badger's rule. I. The relationship between energy and structure in hydrogen bonds

Here, we derive a new expression for the strength of a hydrogen bond (V HB ) in terms of the elongation of the covalent bond of the donor fragment participating in the hydrogen bond (Δr HB ) and the intermolecular coordinates R (separation between the heavy atoms) and θ (deviation of the hydrogen bond from linearity). The expression includes components describing the covalent D–H bond of the hydrogen bond donor via a Morse potential, the Pauli repulsion, and electrostatic interactions between the constituent fragments using a linear expansion of their dipole moment and a quadratic expansion of their polarizability tensor. We fitted the parameters of the model using ab initio electronic structure results for six hydrogen bonded dimers, namely, NH 3 –NH 3 , H 2 O–H 2 O, HF–HF, H 2 O–NH 3 , HF–H 2 O, and HF–NH 3 , and validated its performance for extended parts of their potential energy surfaces, resulting in a mean absolute error ranging from 0.07 to 0.31 kcal/mol. The derived expression describes the energy–structure relationship in terms of a single structural parameter, namely, the elongation of the donor’s covalent bond (Δr HB ), and suggests the novel relationship of 8.0 kcal/mol pm −1 (or 0.8 kcal/mol per 0.001 Å elongation). This structural parameter is easily obtained from theory and can serve as the single descriptor of the strength of individual hydrogen bonds.

Santis, Garrett D. [Univ. of Washington, Seattle, ↗
NASA NTRS1960

Vacancy-Vacancy Interaction in Copper

The binding energy of two vacancies in a static lattice as a function of their separation and the positions of their displaced neighboring atoms has been calculated using a Morse potential function model for copper. It was found that two vacancies attract one another at separation less than about 7 A. At separations greater than 7 A the vacancies do not interact appreciably. The most stable separation was found to be the first nearest- neighbor separation or the divacancy configuration, for which the binding energy was found to be 0.64 ev. Based on these calculations, it is shown that third-stage annealing in irradiated copper may be accounted for by divacancy migration. The role of the divacancy in copper self-diffusion is also explained.

Girifalco, L. A.↗
NASA NTRS1976

Ground state properties of solid and liquid spin-aligned atomic hydrogen

Calculations of the ground state energy in the solid phase were performed with the aid of a variational approach. The Morse potential form of the atomic triple potential computed by Kolos and Wolniewicz (1965) was employed for the calculations. The ground state energies of both the liquid and solid phases of spin-aligned atomic hydrogen around the volume of the transition are presented in a graph.

Danilowicz, R. L.↗
NASA NTRS1992

Schroedinger's radial equation - Solution by extrapolation

A high-accuracy numerical method for the solution of a 1D Schroedinger equation that is suitable for a diatomic molecule, obtained by combining a finite-difference method with iterative extrapolation to the limit, is presently shown to have several advantages over more conventional methods. Initial guesses for the term values are obviated, and implementation of the algorithm is straightforward. The method is both less sensitive to round-off error, and faster than conventional methods for equivalent accuracy. These advantages are illustrated through the solution of Schroedinger's equation for a Morse potential function suited for HCl and a numerically derived Rydberg-Klein-Rees potential function for the X 1Sigma(+) state of CO.

Goorvitch, D.↗
NASA NTRS1984

Computer simulation of fracture using long range pair potentials

The behavior of a crack in iron is studied using computer simulation. A Morse interatomic potential is used which is of a longer ranged nature than the potentials used in previous studies. With this potential, blunting of the crack tip by spontaneous dislocation nucleation occurs under most conditions. The presence of hydrogen appears to inhibit this blunting and thus to encourage brittle fracture. In the absence of hydrogen, a temperature dependent brittle-ductile transition is observed for some loads. This behavior is quite different from that observed when shorter ranged potentials are used, and it appears to be in somewhat better agreement with experimental results. This agreement with experiment is not conclusive, however, indicating the need for further work to determine more accurate potentials.

Mullins, M.↗
NASA NTRS1976

Diatomic molecule variations

The rotational energy is separated from vibrational energy in the two-particle, steady-state wave equation and to first order the solutions are harmonic oscillator functions. The classical phase integral gives a partition function valid only at high temperature, but the quantum summation is easily performed to give analytic expressions for all the thermodynamic properties of the harmonic oscillator at all temperatures. Anharmonic effects are treated by small perturbation solutions to the wave equation and the relation between energy levels and a series expansion of the perturbation potential is derived. Next, the quantum solutions for an oscillator with a Morse-function potential are derived in terms of Laguerre polynomials.

Source record↗
NASA NTRS2006

Computer Simulation of Fracture in Aerogels

Aerogels are of interest to the aerospace community primarily for their thermal properties, notably their low thermal conductivities. While the gels are typically fragile, recent advances in the application of conformal polymer layers to these gels has made them potentially useful as lightweight structural materials as well. In this work, we investigate the strength and fracture behavior of silica aerogels using a molecular statics-based computer simulation technique. The gels' structure is simulated via a Diffusion Limited Cluster Aggregation (DLCA) algorithm, which produces fractal structures representing experimentally observed aggregates of so-called secondary particles, themselves composed of amorphous silica primary particles an order of magnitude smaller. We have performed multi-length-scale simulations of fracture in silica aerogels, in which the interaction b e e n two secondary particles is assumed to be described by a Morse pair potential parameterized such that the potential range is much smaller than the secondary particle size. These Morse parameters are obtained by atomistic simulation of models of the experimentally-observed amorphous silica "bridges," with the fracture behavior of these bridges modeled via molecular statics using a Morse/Coulomb potential for silica. We consider the energetics of the fracture, and compare qualitative features of low-and high-density gel fracture.

Good, Brian S.↗
NASA NTRS1988

Theoretical studies of solar-pumped lasers

The investigation of stimulated emission causing transitions from the B(1) pi sub u state of sodium to the overlapping 2(1) sigma(+) sub g electronic state has been continued. A new method of estimating the Franck-Condon factors has been developed which instead of fitting the molecular potential curves with Morse functions, estimates the V(r) dependence by interpolation from given potential curves. The results for the sum of the rates from one vibrational level in the upper state to all the levels in the lower state show good agreement with the previous method, implying that curve crossing by stimulated emission due to photons from the oven is an important mechanism in sodium.

Harries, Wynford L.↗
NASA NTRS2013

On the Use of Quartic Force Fields in Variational Calculations

The use of quartic force fields (QFFs) has been shown to be one of the most effective ways to efficiently compute vibrational frequencies for small molecules. In this paper we outline and discuss how the simple-internal or bond-length bond-angle (BLBA) coordinates can be transformed into Morse-cosine(-sine) coordinates which produce potential energy surfaces from QFFs that possess proper limiting behavior and can effectively describe the vibrational (or rovibrational) energy levels of an arbitrary molecular system. We investigate parameter scaling in the Morse coordinate, symmetry considerations, and examples of transformed QFFs making use of the MULTIMODE, TROVE, and VTET variational vibrational methods. Cases are referenced where variational computations coupled with transformed QFFs produce accuracies compared to experiment for fundamental frequencies on the order of 5 cm(exp −1) and often as good as 1 cm(exp −1).

quartic force field↗
NASA NTRS2006

Hubble Space Telescope Observations of Oxygen-rich Supernova Remnants in the Magellanic Clouds. III. WFPC2 Imaging of the Young, Crab-like Supernova Remnant SNRO540-69.3

Hubble Space Telescope images with the Wide Field Planetary Camera 2 of the young, oxygen-rich, Crab-like supernova remnant SNR0540-69.3 in the Large Magellanic Cloud (LMC) reveal details of the emission distribution and the relationship between the expanding ejecta and synchrotron nebula. The emission distributions appear very similar to those seen in the Crab nebula, with the ejecta located in a thin envelope surrounding the synchrotron nebula. The [O III] emission is more extended than other tracers, forming a faint "skin" around the denser filaments and synchrotron nebula, as also observed in the Crab. The [O III] exhibits somewhat different kinematic structure in long-slit spectra, including a more extended high-velocity emission halo not seen in images. Yet even the fastest expansion speeds in SNR 0540 s halo are slow when compared to most other young supernova remnants, though the Crab nebula has similar slow expansion speeds. We show a striking correspondence between the morphology of the synchrotron nebula observed in an optical continuum filter with that recently resolved in Chandra X-ray images. We argue that the multi-component kinematics and filamentary morphology of the optical emission-line features likely result from magnetic Rayleigh-Taylor instabilities that form as the synchrotron nebula expands and sweeps up ejecta, as seen in the Crab nebula. Our images and spectra help to refine our understanding of SNR 0540 in several more detailed respects: they confirm the identification of H(alpha)+[N II] in the red spectrum, they show that the systemic velocity of SNR 0540 is not significantly different from that of the LMC, and they hint at a lower Ne abundance than the Crab (potentially indicating a more massive progenitor star).

Morse, Jon A.↗
NASA NTRS1974

MSFC Skylab Apollo Telescope Mount

A technical history and management critique of the Skylab Apollo Telescope Mount (ATM) from initial conception through the design, manufacturing, testing and prelaunch phases is presented. A mission performance summary provides a general overview of the ATM's achievements in relationship to its design goals. Recommendations and conclusions applicable to hardware design, test program philosophy and performance, and program management techniques for the ATM with potential application to future programs are also discussed.

Morse, A. R.↗
NASA NTRS1981

Investigation of the 1-0 pressure-induced vibrational absorption spectrum of hydrogen at temperatures below ambient

A theoretical fit has been made to laboratory measurements of the 1-0 collisionally induced H2 absorption band over a temperature range of 100-273 K and for densities up to 22 amagats. Both the Birnbaum-Cohen and the MacTaggert-Hunt line shape profiles were used. In addition, an intermolecular potential of either a Lennard-Jones 6-12 or a Morse-spline-van der Waals has been used for each line shape. The best fit resulted in a chi-square of 5%. Line widths have also been derived as a function of temperature. The lifetimes of the states were calculated.

Goorvitch, D.↗
NASA NTRS1993

Computed potential energy surfaces for chemical reactions

A new global potential energy surface (PES) is being generated for O(P-3) + H2 yields OH + H. This surface is being fit using the rotated Morse oscillator method, which was used to fit the previous POL-CI surface. The new surface is expected to be more accurate and also includes a much more complete sampling of bent geometries. A new study has been undertaken of the reaction N + O2 yields NO + O. The new studies have focused on the region of the surface near a possible minimum corresponding to the peroxy form of NOO. A large portion of the PES for this second reaction has been mapped out. Since state to state cross sections for the reaction are important in the chemistry of high temperature air, these studies will probably be extended to permit generation of a new global potential for reaction.

Walch, Stephen P.↗