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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

Computational Study of Field Initiated Surface Reactions for Synthesis of Diamond and Silicon

This project involves using quantum chemistry to simulate surface chemical reactions in the presence of an electric field for nanofabrication of diamond and silicon. A field delivered by a scanning tunneling microscope (STM) to a nanometer scale region of a surface affects chemical reaction potential energy surfaces (PES) to direct atomic scale surface modification to fabricate sub-nanometer structures. Our original hypothesis is that the applied voltage polarizes the charge distribution of the valence electrons and that these distorted molecular orbitals can be manipulated with the STM so as to change the relative stabilities of the electronic configurations over the reaction coordinates and thus the topology of the PES and reaction kinetics. Our objective is to investigate the effect of applied bias on surface reactions and the extent to which STM delivered fields can be used to direct surface chemical reactions on an atomic scale on diamond and silicon. To analyze the fundamentals of field induced chemistry and to investigate the application of this technique for the fabrication of nanostructures, we have employed methods capable of accurately describing molecular electronic structure. The methods we employ are density functional theory (DFT) quantum chemical (QC) methods. To determine the effect of applied bias on surface reactions we have calculated the QC PESs in various applied external fields for various reaction steps for depositing or etching diamond and silicon. We have chosen reactions which are thought to play a role in etching and the chemical vapor deposition growth of Si and diamond. The PESs of the elementary reaction steps involved are then calculated under the applied fields, which we vary in magnitude and configuration. We pay special attention to the change in the reaction barriers, and transition state locations, and search for low energy reaction channels which were inaccessible without the applied bias.

Musgrave, Charles Bruce↗
NASA NTRS2008

Effects of Solute Concentrations on Kinetic Pathways in Ni-Al-Cr Alloys

The kinetic pathways resulting from the formation of coherent gamma'-precipitates from the gamma-matrix are studied for two Ni-Al-Cr alloys with similar gamma'-precipitate volume fractions at 873 K. The details of the phase decompositions of Ni-7.5Al-8.5Cr at.% and Ni-5.2Al-14.2Cr at.% for aging times from 1/6 to 1024 h are investigated by atom-probe tomography, and are found to differ significantly from a mean-field description of coarsening. The morphologies of the gamma'-precipitates of the alloys are similar, though the degrees of gamma'-precipitate coagulation and coalescence differ. Quantification within the framework of classical nucleation theory reveals that differences in the chemical driving forces for phase decomposition result in differences in the nucleation behavior of the two alloys. The temporal evolution of the gamma'-precipitate average radii and the gamma-matrix supersaturations follow the predictions of classical coarsening models. The compositional trajectories of the gamma-matrix phases of the alloys are found to follow approximately the equilibrium tie-lines, while the trajectories of the gamma'-precipitates do not, resulting in significant differences in the partitioning ratios of the solute elements.

Booth-Morrison, Christopher↗
NASA NTRS1972

Effects of electrostatic rocket material deposited on solar cells.

If solar arrays on solar-electric spacecraft protrude into the exhaust hemisphere of the electric thrusters, they will receive fluxes (usually small) of both propellant and accelerator grid atoms. Unlike propellants, grid materials have low vapor pressures and will not reevaporate. An analysis is presented of degradation in the optical, thermal, and electrical performance of solar cells resulting from thin deposits of grid material (aluminum and molybdenum) on various array surfaces. The classical optical theory of thin films, heat balance equations, and a typical relationship for solar cell efficiency vs temperature are used to compute curves showing optical properties, temperature, and power output as functions of film thickness. The results compare favorably with available experimental data. It is shown that a few monolayers of metal deposition on the illuminated surface will seriously degrade cell performance. A means of estimating the arrival rate of these materials is provided.

Kemp, R. F.↗
NASA NTRS1973

Nuclear Analysis

Exploratory calculations were performed for several gas core breeder reactor configurations. The computational method involved the use of the MACH-1 one dimensional diffusion theory code and the THERMOS integral transport theory code for thermal cross sections. Computations were performed to analyze thermal breeder concepts and nonbreeder concepts. Analysis of breeders was restricted to the (U-233)-Th breeding cycle, and computations were performed to examine a range of parameters. These parameters include U-233 to hydrogen atom ratio in the gaseous cavity, carbon to thorium atom ratio in the breeding blanket, cavity size, and blanket size.

Clement, J. D.↗
NASA NTRS1974

Rotational excitation of HCN by collisions

Rate constants for the rotational excitation of HCN by collisions with He atoms at temperatures below 100 K were computed from first principles and are presented in tabular form. The potential energy surface was obtained by using the uniform electron gas model of Gordon and Kim (1972) and then joined smoothly to the asymptotic long-range perturbation theory potential valid at large separations. Quantum close-coupling theory was used to analyze the collision dynamics. Individual rates are believed to be accurate to within 50% above 30 K and within a factor of two below 20 K. The results should be extendable to excitation by collision with H2 and may therefore be of value in the study of interstellar clouds.

Green, S.↗
NASA NTRS1990

Silicon chemistry in interstellar clouds

A new model of interstellar silicon chemistry is presented that explains the lack of SiO detections in cold clouds and contains an exponential temperature dependence for the SiO abundance. A key aspect of the model is the sensitivity of SiO production by neutral silicon reactions to density and temperature, which arises from the dependence of the rate coefficients on the population of the excited fine-structure levels of the silicon atom. As part of the explanation of the lack of SiO detections at low temperatures and densities, the model also emphasizes the small efficiencies of the production routes and the correspondingly long times needed to reach equilibrium. Measurements of the abundance of SiO, in conjunction with theory, can provide information on the physical properties of interstellar clouds such as the abundance of oxygen bearing molecules and the depletion of interstellar silicon.

Langer, William D.↗
NASA NTRS1990

Comparison of super-high-energy-propulsion-systems based on metallic hydrogen propellant for ES to LEO space transportation

The application is studied of metallic H2 as a rocket propellant, which contains a specific energy of about 52 kcal/g in theory yielding a maximum specific impulse of 1700 s. With the convincing advantage of having a density 14 times that of conventional liquid H2/liquid O2 propellants, metallic H2 could satisfy the demands of advanced launch vehicle propulsion for the next millennium. Provided that there is an atomic metallic state of H2, and that this state is metastable at ambient pressure, which still is not proven, the results are given of the study of some important areas, which concern the production of metallic H2, the combustion, chamber cooling, and storage. The results show that the use of metallic H2 as rocket propellant could lead to revolutionary changes in space vehicle philosophy toward small size, small weight, and high performance single stage to orbit systems. The use of high metallic H2 mass fractions results in a dramatic reduction of required propellant volume, while gas temperatures in the combustion chamber exceed 5000 K. Furthermore, it follows, that H2 (liquid or slush) is the most favorable candidate as working fluid. Jet generated noise due to high exhaust velocities could be a problem.

Thierschmann, M.↗
NASA NTRS1996

Gravitational Redshift in a Local Freely Falling Frame: A Proposed New Null Test of the Equivalence Principle

We consider the gravitational redshift effect measured by an observer in a local freely failing frame (LFFF) in the gravitational field of a massive body. For purely metric theories of gravity, the metric in a LFFF is expected to differ from that of flat spacetime by only "tidal" terms of order (GM/c(exp 2)R)(r'/R )(exp 2), where R is the distance of the observer from the massive body, and r' is the coordinate separation relative to the origin of the LFFF. A simple derivation shows that a violation of the equivalence principle for certain types of "clocks" could lead to a larger apparent redshift effect of order (1 - alpha)(G M/c(exp 2)R)(r'/R), where alpha parametrizes the violation (alpha = 1 for purely metric theories, such as general relativity). Therefore, redshift experiments in a LFFF with separated clocks can provide a new null test of the equivalence principle. With presently available technology, it is possible to reach an accuracy of 0.01% in the gravitational field of the Sun using an atomic clock orbiting the Earth. A 1% test in the gravitational field of the galaxy would be possible if an atomic frequency standard were flown on a space mission to the outer solar system.

Krisher, Timothy P.↗
NASA NTRS2001

Hydrogenation of polycyclic aromatic hydrocarbons as a factor affecting the cosmic 6.2 micron emission band

While many of the characteristics of the cosmic unidentified infrared (UIR) emission bands observed for interstellar and circumstellar sources within the Milky Way and other galaxies, can be best attributed to vibrational modes of the variants of the molecular family known as polycyclic aromatic hydrocarbons (PAH), there are open questions that need to be resolved. Among them is the observed strength of the 6.2 micron (1600 cm(-1)) band relative to other strong bands, and the generally low strength for measurements in the laboratory of the 1600 cm(-1) skeletal vibration band of many specific neutral PAH molecules. Also, experiments involving laser excitation of some gas phase neutral PAH species while producing long lifetime state emission in the 3.3 micron (3000 cm(-1)) spectral region, do not result in significant 6.2 micron (1600 cm(-1)) emission. A potentially important variant of the neutral PAH species, namely hydrogenated-PAH (H(N)-PAH) which exhibit intriguing spectral correlation with interstellar and circumstellar infrared emission and the 2175 A extinction feature, may be a factor affecting the strength of 6.2 micron emission. These species are hybrids of aromatic and cycloalkane structures. Laboratory infrared absorption spectroscopy augmented by density function theory (DFT) computations of selected partially hydrogenated-PAH molecules, demonstrates enhanced 6.2 micron (1600 cm(-1)) region skeletal vibration mode strength for these molecules relative to the normal PAH form. This along with other factors such as ionization or the incorporation of nitrogen or oxygen atoms could be a reason for the strength of the cosmic 6.2 micron (1600 cm(-1)) feature.

Cosmic Dust/analysis↗
NASA NTRS2007

Application of the Finite Element Method in Atomic and Molecular Physics

The finite element method (FEM) is a numerical algorithm for solving second order differential equations. It has been successfully used to solve many problems in atomic and molecular physics, including bound state and scattering calculations. To illustrate the diversity of the method, we present here details of two applications. First, we calculate the non-adiabatic dipole polarizability of Hi by directly solving the first and second order equations of perturbation theory with FEM. In the second application, we calculate the scattering amplitude for e-H scattering (without partial wave analysis) by reducing the Schrodinger equation to set of integro-differential equations, which are then solved with FEM.

Shertzer, Janine↗
NASA NTRS2009

Theoretical Modeling of Interstellar Chemistry

The chemistry of complex interstellar organic molecules will be described. Gas phase processes that may build large carbon-chain species in cold molecular clouds will be summarized. Catalytic reactions on grain surfaces can lead to a large variety of organic species, and models of molecule formation by atom additions to multiply-bonded molecules will be presented. The subsequent desorption of these mixed molecular ices can initiate a distinctive organic chemistry in hot molecular cores. The general ion-molecule pathways leading to even larger organics will be outlined. The predictions of this theory will be compared with observations to show how possible organic formation pathways in the interstellar medium may be constrained. In particular, the success of the theory in explaining trends in the known interstellar organics, in predicting recently-detected interstellar molecules, and, just as importantly, non-detections, will be discussed.

Charnley, Steven↗
NASA NTRS1986

Toward a systematic design theory for silicon solar cells using optimization techniques

This work is a first detailed attempt to systematize the design of silicon solar cells. Design principles follow from three theorems. Although the results hold only under low injection conditions in base and emitter regions, they hold for arbitrary doping profiles and include the effects of drift fields, high/low junctions and heavy doping concentrations of donor or acceptor atoms. Several optimal designs are derived from the theorems, one of which involves a three-dimensional morphology in the emitter region. The theorems are derived from a nonlinear differential equation of the Riccati form, the dependent variable of which is a normalized recombination particle current.

Misiakos, K.↗
NASA NTRS1967

Collision spectroscopy. I.

Scaling law derived from small angle scattering theory, interpreting data in spectroscopic manner to deduce potentials and interactions between electronic states

ELECTRON STATE↗
NASA NTRS2018

Direct Probe of Dark Energy Interactions with a Solar System Laboratory: NASA Innovative Advanced Concepts (NIAC) - Phase 1 Final Report

In this NIAC (NASA Innovative Advanced Concepts) study, we embrace the challenge of direct detection of the galileon dark energy field in the Vainshtein model. We developed a mission concept to directly measure the galileon field using the solar system as a laboratory. The experiment scheme involves precise measurements of the trace of the total scalar force gradient tensor. A tetrahedral constellation off our spacecraft measures the "local" traces while orbiting about 1 AU (Astronomical Unit) away from the Sun and faraway from planets (Figure 1). The trace measurement is insensitive to the much stronger gravity field which satisfies the inverse square law and thus is traceless. Atomic test masses and atom interferometer measurement techniques are used as precise drag-free inertial references while laser ranging interferometers are employed to connect among atom interferometer pairs in spacecraft for the differential gradient force measurements. We conclude that such a mission is scientifically and technologically feasible. We show that a mission of 3-year measurement time would be able to provide high confidence statements (over 3 standard deviations) about the existence and strength of the cubic galileon field of the Sun. In addition, such a mission would also provide rich and diverse scientific data for testing any gravitational theory in general beyond the Newtonian gravity, hunting for ultra-light fields of dark matter, and detecting gravitational waves in the mid-frequency band between those of LIGO (Laser Interferometer Gravitational-Wave Observatory) and LISA (Laser Interferometer Space Antenna). For these reasons, we will term the mission concept Gravity Observation and Dark energy Detection Explorer in the Solar System (GODDESS).

Dark Energy↗
NASA NTRS1979

The challenge of detecting gravitational radiation is creating a new chapter in quantum electronics: Quantum nondemolition measurements

Future gravitational wave antennas will be approximately 100 kilogram cylinders, whose end-to-end vibrations must be measured so accurately (10 to the -19th power centimeters) that they behave quantum mechanically. Moreover, the vibration amplitude must be measured over and over again without perturbing it (quantum nondemolition measurement). This contrasts with quantum chemistry, quantum optics, or atomic, nuclear, and elementary particle physics where measurements are usually made on an ensemble of identical objects, and care is not given to whether any single object is perturbed or destroyed by the measurement. Electronic techniques required for quantum nondemolition measurements are described as well as the theory underlying them.

Braginsky, V. B.↗
NASA NTRS1979

Colloidal plasmas in space - Some aspects of condensation and growth of solids

The abundant occurrence of colloidal plasma clouds in the observable universe is reviewed, and the possible locales of condensation of cosmic solids identified. The physical properties of the condensation environment and the thermal physics of the plasma-cluster medium are outlined. In the light of these discussions, an attempt is made to identify the salient features of the processes of nucleation and growth in space. It is suggested that the conventional nucleation theory is inadequate when applied to the tenuous, partially excited, partially ionized multispecies cosmic vapor phase, and that studies relying on the physics of progressive molecule growth in such environments hold promise of understanding the process of transition of a cluster from the size of a few atomic mass units through the macromolecular range into what may be characterized as the bulk condensed phase.

De, B. R.↗
NASA NTRS1983

Molecular self-shielding in the outflows from late-type stars

It is proposed that molecules, especially CO and H2, in the circumstellar outflows from late-type stars can be self-shielded from ambient interstellar UV radiation. The theory of self-shielding in spherical, expanding envelopes is developed for the case in which the photodestruction is dominated by absorption in the Doppler cores of the relevant UV lines, and it is shown that this theory can account for the observations of IRC plus 10216. Also considered is the case in which photodestruction takes place in the damping wings of the UV lines as is appropriate for H2. It is found that most of the hydrogen remains molecular, although the amount of atomic hydrogen is not completely negligible.

Morris, M.↗
NASA NTRS2000

A Theoretical Investigation of the Infrared Spectroscopic Properties of Closed-Shell Polycyclic Aromatic Hydrocarbon Cations

Density functional theory has been employed to calculate the harmonic frequencies and intensities of a range of PAH cations which explore both size and electronic structure effects on the infrared spectroscopic of these species. The sample extends the size range of PAH species considered to more than 50 carbon atoms and includes several representatives from each of two heretofore unexplored categories of PAH cations: (1) fully benzenoid PAH cations whose carbon skeleton is composed of an odd number of carbon atoms and (2) protonated PAH cations. Unlike the radical electronic structures of the PAH cations that have been the subject of previous theoretical and experimental work, the species in these two classes have a closed-shell electronic configuration. The calculated spectra of circumcoronene, C54H18, in both neutral and (radical) cationic form are also reported and compared to those of the other species. Closed-shell species are inherently less reactive than radical (or open-shell) cations and are known to play a role in combustion chemistry. Since interstellar PAHs are typically exposed to abundant atomic hydrogen and are thought to originate under pseudo-combustion conditions in carbon-rich circumstellar shells, such species may represent an important component of the interstellar PAH population. Furthermore, species larger than 50 carbon atoms are more representative of the size of the typical interstellar PAH. Overall, as has been the case for previous studies of PAH radical cations, the general pattern of band positions and intensities are consistent with that of the interstellar infrared emission spectrum. In addition, the spectra of closed-shell and open-shell cations are found to converge with increasing molecular size and are found to be relatively similar for species containing about 50 carbon atoms.

Hudgins, Douglas M.↗