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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Photochemistry and molecular ions in carbon-rich circumstellar envelopes

An earlier theory of ionization of C-rich circumstellar envelopes based on the photochemical model is extended to include the temperature dependence of ion-molecule reactions with polar molecules, particularly HCN, and line self-shielding of CO dissociating radiation. The results are applied to the abundances of HCO(+) and HNC in C-rich circumstellar envelopes. With standard parameters for IRC + 10216, the model is found to be consistent with the new upper limit to the antenna temperature of the J = 1-0 line of HCO(+) obtained with the IRAM 30-m telescope. The photochemical model provides a natural explanation of the relatively large ratio of HCN to HNC observed for C-rich circumstellar envelopes, and good agreement is obtained for the H(C-13)N/HNC antenna temperature ratio measured for IRC + 10216.

Glassgold, A. E.↗
NASA NTRS2002

Tensile Yielding of Multi-Wall Carbon Nanotube

The tensile yielding of multiwall carbon nanotubes (MWCNTs) has been studied using Molecular Dynamics simulations and a Transition State Theory based model. We find a strong dependence of the yielding on the strain rate. A critical strain rate has been predicted above/below which yielding strain of a MWCNT is larger/smaller than that of the corresponding single-wall carbon nanotubes. At experimentally feasible strain rate of 1% /hour and T = 300K, the yield strain of a MWCNT is estimated to be about 3-4 % higher than that of an equivalent SWCNT (Single Wall Carbon Nanotube), in good agreement with recent experimental observations.

Wei, Chenyu↗
NASA NTRS2004

A Hierarchical Approach to Fracture Mechanics

Recent research conducted under NASA LaRC's Creativity and Innovation Program has led to the development of an initial approach for a hierarchical fracture mechanics. This methodology unites failure mechanisms occurring at different length scales and provides a framework for a physics-based theory of fracture. At the nanoscale, parametric molecular dynamic simulations are used to compute the energy associated with atomic level failure mechanisms. This information is used in a mesoscale percolation model of defect coalescence to obtain statistics of fracture paths and energies through Monte Carlo simulations. The mathematical structure of predicted crack paths is described using concepts of fractal geometry. The non-integer fractal dimension relates geometric and energy measures between meso- and macroscales. For illustration, a fractal-based continuum strain energy release rate is derived for inter- and transgranular fracture in polycrystalline metals.

Saether, Erik↗
NASA NTRS2008

State of the Art Assessment of Simulation in Advanced Materials Development

Advances in both the underlying theory and in the practical implementation of molecular modeling techniques have increased their value in the advanced materials development process. The objective is to accelerate the maturation of emerging materials by tightly integrating modeling with the other critical processes: synthesis, processing, and characterization. The aims of this report are to summarize the state of the art of existing modeling tools and to highlight a number of areas in which additional development is required. In an effort to maintain focus and limit length, this survey is restricted to classical simulation techniques including molecular dynamics and Monte Carlo simulations.

Wise, Kristopher E.↗
NASA NTRS1995

The RNA World and its origins

The theory of the "RNA World" states that the first molecular systems to display the properties of self-replication and evolution were RNA molecules. The origin of life not only depended crucially upon this event, but RNA molecules can even be viewed as the first "living" things. In recent years this theory has gained ascendancy over competing ideas and is now largely accepted by biologists as the most satisfactory explanation for the origin of life. The reasons for this development will be reviewed and the problem of the origin of the first RNA molecules will be discussed.

RNA/analysis/genetics/physiology↗
NASA NTRS1986

Physics through the 1990s: Atomic, molecular and optical physics

The volume presents a program of research initiatives in atomic, molecular, and optical physics. The current state of atomic, molecular, and optical physics in the US is examined with respect to demographics, education patterns, applications, and the US economy. Recommendations are made for each field, with discussions of their histories and the relevance of the research to government agencies. The section on atomic physics includes atomic theory, structure, and dynamics; accelerator-based atomic physics; and large facilities. The section on molecular physics includes spectroscopy, scattering theory and experiment, and the dynamics of chemical reactions. The section on optical physics discusses lasers, laser spectroscopy, and quantum optics and coherence. A section elucidates interfaces between the three fields and astrophysics, condensed matter physics, surface science, plasma physics, atmospheric physics, and nuclear physics. Another section shows applications of the three fields in ultra-precise measurements, fusion, national security, materials, medicine, and other topics.

Source record↗
NASA NTRS1991

Molecular origin of Io's fast sodium

Neutral sodium emissions encircling Jupiter exhibit an intricate and variable structure that is well matched by a simple loss process from Io's atmosphere. These observations imply that fast neutral sodium is created locally in the Io plasma torus, both near Io and as much as 8 hours downstream. Sodium-bearing molecules may be present in Io's upper atmosphere, where thay are ionized by the plasma torus and swept downstream. The molecular ions dissociate and dissociatively recombine on a short time scale, releasing neutral fragments into escape trajectories from Jupiter. This theory explains a diverse set of sodium observations, and it implies that molecular reactions (particularly electron impact ionization and dissociation) are important at the top of Io's atmosphere.

Schneider, Nicholas M.↗
NASA NTRS1991

The study of molecular spectroscopy by ab initio methods

This review illustrates the potential of theory for solving spectroscopic problems. The accuracy of approximate techniques for including electron correlation have been calibrated by comparison with full configuration-interaction calculations. Examples of the application of ab initio calculations to vibrational, rotational, and electronic spectroscopy are given. It is shown that the state-averaged, complete active space self-consistent field, multireference configuration-interaction procedure provides a good approach for treating several electronic states accurately in a common molecular orbital basis.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1986

Investigation of the effects of cobalt ions on epoxy properties

The effects of Co(acac)sub x complexes on MY-720 epoxy properties have been investigated. It appears that Co2(+) ions form antibonding or nonbonding orbitals which increase the free volume and also reduce the cohesiveness of the host epoxy. The effects of Co2(+) ions, on the other hand, seem to result in increased Cohesiveness of the epoxy. The experimental values of magnetic moments of both types of ions in MY-720 suggest that the orbital momentum contributions of the (3d) electrons are partially conserved, though the effect is more pronounced for Co2(+) ions. The coordination environment of the cobalt ions in the host epoxy does not appear to be uniquely defined. These results indicate that the effects of metal ions on resin properties cannot be easily predicted on the basis of ligand field theory argument alone. Complex interactions between metal ions and host epoxy molecular structure suggest the desirability of parallel experimental investigations of electronic, magnetic, and mechanical properties of metal ion-containing epoxy samples for comparison with theory.

Singh, J. J.↗
NASA NTRS1977

The structure of the planets Jupiter and Saturn

Planetary models for Jupiter and Saturn are computed using a fourth-order theory and an equation of state for the molecular hydrogen and helium planetary envelopes taken from the Monte Carlo calculations of Slattery and Hubbard (1976). Models for Jupiter are found that have a small amount of heavy elements either mixed with hydrogen and helium throughout the interior of the planet or concentrated in a small dense core. Saturn is modeled with a solar-composition hydrogen and helium envelope and a small dense core. It is concluded that the molecular equation of state linked with suitable interior equations of state can produce Jovian models which satisfy the observational data. The planetary models show that the enrichment of heavy elements (relative to solar composition) is approximately 3 times for Jupiter and 10 times for Saturn.

Slattery, W. L.↗
NASA NTRS1996

Hard Gamma Ray Emission from the Starburst Galaxy NGC 253

We have completed the study to search for hard gamma ray emission from the starburst galaxy NGC 253. Since supernovae are thought to provide the hard gamma ray emission from the Milky Way, starburst galaxies, with their extraordinarily high supernova rates, are prime targets to search for hard gamma ray emission. We conducted a careful search for hard gamma ray emission from NGC 253 using the archival data from the EGRET experiment aboard the CGRO. Because this starburst galaxy happens to lie near the South Galactic Pole, the Galactic gamma ray background is minimal. We found no significant hard gamma ray signal toward NGC 253, although a marginal signal of about 1.5 sigma was found. Because of the low Galactic background, we obtained a very sensitive upper limit to the emission of greater than 100 MeV gamma-rays of 8 x 10(exp -8) photons/sq cm s. Since we expected to detect hard gamma ray emission, we investigated the theory of gamma ray production in a dense molecular medium. We used a leaky-box model to simulate diffusive transport in a starburst region. Since starburst galaxies have high infrared radiation fields, we included the effects of self-Compton scattering, which are usually ignored. By modelling the expected gamma-ray and synchrotron spectra from NGC 253, we find that roughly 5 - 15% of the energy from supernovae is transferred to cosmic rays in the starburst. This result is consistent with supernova acceleration models, and is somewhat larger than the value derived for the Galaxy (3 - 10%). Our calculations match the EGRET and radio data very well with a supernova rate of 0.08/ yr, a magnetic field B approx. greater than 5 x 10(exp -5) G, a density n approx. less than 100/sq cm, a photon density U(sub ph) approx. 200 eV/sq cm, and an escape time scale tau(sub 0) approx. less than 10 Myr. The models also suggest that NGC 253 should be detectable with only a factor of 2 - 3 improvement in sensitivity. Our results are consistent with the standard picture of gamma-ray acceleration by supernovae.

Jackson, James M.↗
NASA NTRS2001

Effects of Convective Transport of Solute and Impurities on Defect-Causing Kinetics Instabilities

For in-situ studies of the formation and evolution of step patterns during the growth of protein crystals, we have designed and assembled an experimental setup based on Michelson interferometry with the surface of the growing protein crystal as one of the reflective surfaces. The crystallization part of the device allows optical monitoring of a face of a crystal growing at temperature stable within 0.05 C in a developed solution flow of controlled direction and speed. The reference arm of the interferometer contains a liquid-crystal element that allows controlled shifts of the phase of the interferograms. We employ an image processing algorithm which combines five images with a pi/2 phase difference between each pair of images. The images are transferred to a computer by a camera capable of capturing 6-8 frames per second. The device allows data collection data regarding growth over a relatively large area (approximately .3 sq. mm) in-situ and in real time during growth. The estimated dept resolution of the phase shifting interferometry is about 100 A. The lateral resolution, depending on the zoom ratio, varies between 0.3 and 0.6 micrometers. We have now collected quantitative results on the onset, initial stages and development of instabilities in moving step trains on vicinal crystal surfaces at varying supersaturation, position on the facet, crystal size and temperature with the proteins ferritin, apoferritin and thaumatin. Comparisons with theory, especially with the AFM results on the molecular level processes, see below, allow tests of the rational for the effects of convective flows and, as a particular case, the lack thereof, on step bunching.

Vekilov, Peter G.↗
NASA NTRS2008

Molecular Dynamics Simulations of Adhesion at Epoxy Interfaces

The effect of moisture on adhesives used in aerospace applications can be modeled with chemically specific techniques such as molecular dynamics simulation. In the present study, the surface energy and work of adhesion are calculated for epoxy surfaces and interfaces, respectively, by using molecular dynamics simulation. Modifications are made to current theory to calculate the work of adhesion at the epoxy-epoxy interface with and without water. Quantitative agreement with experimental values is obtained for the surface energy and work of adhesion at the interface without water. The work of adhesion agrees qualitatively with the experimental values for the interface with water: the magnitude is reduced 15% with respect to the value for the interface without water. A variation of 26% in the magnitude is observed depending on the water configuration at a concentration of 1.6 wt%. The methods and modifications to the method that are employed to obtain these values are expected to be applicable for other epoxy adhesives to determine the effects of moisture uptake on their work of adhesion.

Frankland, Sarah-Jane V.↗
NASA NTRS1997

The Submillimeter Wave Astronomy Satellite: Science objectives and instrument description

The submillimeter wave astronomy satellite (SWAS) mission is dedicated to the investigation of star formation and interstellar chemistry. In order to perform the mission, SWAS will survey dense molecular clouds within the Milky Way Galaxy in either the ground state or a low-lying transition of five astrophysically-significant species: H2O, H2(18)O, O2, C I and (13)CO. The observation of these lines will: test theories that predict that these species are dominant coolants of molecular clouds during early stages of their collapse to form stars and planets, and supply information concerning the abundance of species central to the chemical models of dense interstellar gas. The SWAS will use two independent Schottky barrier diode mixers and a 53 x 68 sq cm, off-axis Cassegrain antenna.

Melnick, G. J.↗
NASA NTRS1975

Shape of the 5 mm oxygen band in the atmosphere

The problem of absorption of microwaves by molecular oxygen in the atmosphere is treated by means of a first-order approximation to the impact theory of overlapping spectral lines. By including only the coupling between adjacent rotational states in molecular collisions, we have devised a simple approximate method for computing the interference between lines from measurements on the resolved lines. The need for an empirically determined function describing the linewidth/pressure ratio is eliminated. Comparisons with measurements at atmospheric pressures show that the first-order interference accounts for the low absorption at the band wings near 1 atm pressure. It also predicts the correct amount of asymmetry between high and low frequency wings.

Source record↗