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At least 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
NASA NTRS1980

Cathode catalyst for primary phosphoric fuel cells

Alkylation of Vulcan XC-72 provided the most stable bond type for linking CoTAA to the surface of the carbon; this result is based on data obtained by cyclic voltammetry, pulse voltammetry and by release of 14C from bonded CoTAA. Half-cell tests at 100 C in 85% phosphoric acid showed that CoTAA bonded to the surface of carbon (Vulcan XC-72) via an alkylation procedure is a more active catalyst than is platinum based on a factor of two improvement in Tafel slope; dimeric CoTAA has catalytic activity equal to platinum. Half-cell tests also showed that bonded CoTAA catalysts do not suffer a loss in potential when air is used as a fuel rather than oxygen. Commercially available PTFE was shown to be stable for four months in 200 C 85% phosphoric acid based on lack of change in surface wetting properties, IR and physical characteristics. When stressed electrochemically in 150 C 85% phosphoric acid, PTFE also showed no changes after one month.

Walsh, F.↗
NASA NTRS1982

Identification of the emission features near 3.5 microns in the pre main sequence star HD 97048

The spectrum of HD97048 was measured with a resolving power of 450 between 3.37 and 3.64 microns. The prominent feature near 3.5 microns is well resolved, with a peak at 3.53 microns and a wing extending to a shorter wavelength. The weaker feature near 3.4 microns is found to peak at 3.43 microns, in contrast to the 3.40 micron feature seen in other astronomical objects. The observed spectrum strongly resembles laboratory spectra of mixtures of monomeric and dimeric formaldehyde embedded in low temperature solids. Of various possible excitation mechanisms, ultraviolet pumped infrared fluorescence of formaldehyde in interstellar grains provides the best explanation for the observed spectrum of HD 97048.

Baas, F.↗
NASA NTRS1982

Electric discharge effects on a XeCl pumped S2 heat-pipe laser

It is shown that an electrical discharge can dissociate the higher-order sulfur molecules S(3-8) into dimers S2 and thus create the proper environment for efficient conversion of XeCl radiation at 308 nm to the blue-green. The use of a heat-pipe configuration greatly alleviates the technological problems.

Killeen, K.↗
NASA NTRS1981

Characterization of cured polystyrylpyridine by model compounds

The crosslinking or curing reaction of polystyrylpyridine (PSP) has been studied by means of thermal reactions of its model compounds. Compounds 2,6-distyrylpyridine, 4-stilbazole, and deuterated 4-stilbazole were pyrolyzed at 200-325 C both in air and under vacuum in a sealed tube. The major pyrolysis products were diarylethane and stilbene, and were characterized by gas chromatography-mass spectrometry. Major dimeric products were naphthalene or quinoline derivatives. Mechanisms for the pyrolysis are suggested, and a crosslinked structure for cured PSP is proposed based on the thermal reaction products of model compounds.

Hsu, M.-T. S.↗
NASA NTRS1983

Oxidation and formation of deposit precursors in hydrocarbon fuels

The oxidation of two jet turbine fuels and some pure hydrocarbons was studied at 130 C with and without the presence of small amounts of N-methyl pyrrole (NMP) or indene. Tendency to form solid-deposit precursors was studied by measuring soluble gum formation as well as dimer and trimer formation using field ionization mass spectrometry. Pure n-dodecane oxidized fastest and gave the smallest amount of procursors. An unstable fuel oil oxidized much slower but formed large amounts of precursors. Stable Jet A fuel oxidized slowest and gave little precursors. Indene either retarded or accelerated the oxidation of n-dodecane, depending on its concentration, but always caused more gum formation. The NMP greatly retarded n-dodecane oxidation but accelerated Jet A oxidation and greatly increased the latter's gum formation. In general, the additive reacted faster and formed most of the gum. Results are interpreted in terms of classical cooxidation theory. The effect of oxygen pressure on gum formation is also reported.

Mayo, F. R.↗
NASA NTRS1982

A semiclassical study of laser-induced atomic fluorescence from Na2, K2 and NaK

A semiclassical treatment of laser-induced atomic fluorescence for the alkali-dimer systems Na2, K2 and NaK is presented. The variation of the fluorescence intensity with the frequency of the exciting laser photon is studied and a comparison of theoretical results with a set of experimental data is presented.

Yuan, J.-M.↗
NASA NTRS1983

An ab initio study of core-valence correlation

Especially in the cases of the first two columns of the periodic table, the inclusion of core-valence correlation in ab initio CI calculations yields a contraction of the atomic valence shell and improves both calculated atomic ionization potentials and atomic energy separations. For the alkali dimers Na2, K2, and Rb2, the presently calculated bond lengths are in excellent agreement with experiments when core-valence is included. In addition, the valence dissociation energies are accurate.

Partridge, H.↗
NASA NTRS1983

Low temperature operation of an S2 laser using radio frequency simmer discharges

Technological problems stemming from high temperature operation of the sulfur resonator have hindered its development as a tunable, efficient, discharge pumped laser. The use of RF simmer discharges is shown to reduce previous temperature constraints by dissociating polyatomic sulfur molecules into the dimer, such that lasing is achieved when pumped by an XeCl excimer laser. The peak power output of the S2 laser and the transmission spectra through sulfur discharges are used to infer the effectiveness of the discharge in dissociating the vapor.

Killeen, K. P.↗
NASA NTRS1984

Theoretical research program to study transition metal trimers and embedded clusters

Small transition metal clusters were studied at a high level of approximation, including all the valence electrons in the calculation and extensive electron correlation, in order to understand the electronic structure of these small metal clusters. By comparison of dimers, trimers, and possibly higher clusters, the information obtained was used to provide insights into the electronic structure of bulk transition metals. Small metal clusters are currently of considerable experimental interest and some information is becomming available both from matrix electron spin resonance studies and from gas phase spectroscopy. Collaboration between theorists and experimentalists is thus expected to be especially profitable at this time since there is some experimental information which can serve to guide the theoretical work.

Walch, S. P.↗
NASA NTRS1985

Mechanistic studies related to the safety of Li/SOCl2 cells

Mechanistic studies of the reactions in Li-SOCl2 cells have been undertaken to improve understanding of the safety problems of these cells. The electrochemical reduction of 1.5M LiAlCl4/SOCl2 has been investigated using gas chromatography, electron spin resonance spectroscopy, and infrared spectroscopy. Cl2 and S2Cl2 have been identified as intermediates in the reduction of SOCl2, along with a radical species (g/xx/ = 2.004, g/yy/ = 2.016, g/zz/ = 2.008) and the proposed triplet ground-state dimer of this radical. SO2 and sulfur have been identified as products. Based upon these findings, a mechanism for the electrochemical reduction of 1.5M LiAlCl4/SOCl2 has been proposed, and its implications for safety of Li-SOCl2 cells during discharge to +0.5V at 25-30 C are discussed.

Carter, B. J.↗
NASA NTRS1985

AES and LEED study of the zinc blende SiC(100) surface

Auger and LEED measurements have been carried out on the (100) surface of zinc blende SiC. Two different phases of the clean surface, in addition to two kinds of oxygen-covered surfaces, have been obtained, identified, and discussed. In the oxygen-covered surface, the oxygen is bonded to the Si. The carbon-rich phase is reconstructed (2 x 1), similar to the (100) clean surfaces of Si, Ge, and diamond. The Si-topped surface is reconstructed. A model of alternating Si dimers is suggested for this surface.

Dayan, M.↗
NASA NTRS1985

Theoretical research program to study transition metal trimers and embedded clusters

Small transition metal clusters at a high level of approximation i.e. including all the valence electrons in the calculation and also including extensive electron correlation were studied. Perhaps the most useful end result of these studies is the qualitative information about the electronic structure of these small metal clusters, including the nature of the bonding. The electronic structure studies of the small clusters are directly applicable to problems in catalysis. From comparison of dimers, trimers and possibly higher clusters, it is possible to extrapolate the information obtained to provide insights into the electronic structure of bulk transition metals and their interaction with other atoms and molecules at both surface and interior locations.

Walch, S. P.↗
NASA NTRS1986

Calculated ground state potential surface and excitation energies for the copper trimer

In the context of their relevance to catalysis and to materials science problems, transition metals and transition metal (TM) compounds are currently of considerable interest, and studies have been conducted of the copper trimer, Cu3. The present investigation is concerned with a study of the ground state surface and several groups of excited states in order to improve the understanding of the spectroscopy of Cu3. Differences of the current study from previous investigations are related to an employment of larger basis sets and a more extensive electron correlation. This was done with the objective to obtain a more accurate definition of the ground state surface. Features of the bonding in the copper dimer are considered to obtain a basis for an understanding of the copper trimer. Attention is given to calculational details, the ground state surface, and calculated vertical excitation energies. The results of SCF/SDCI calculations are reported for portions of the ground surface, for two groups of excited states, and for the ionization potential of Cu3.

Walch, S. P.↗
NASA NTRS1986

Experimental studies of the vapor phase nucleation of refractory compounds. III - The condensation of silver

Measurements are reported of the critical supersaturation necessary to initiate the vapor phase nucleation of silver over the ambient temperature range 500-950 K at total pressures of 250 and 500 torr of hydrogen. The results are compared with the predictions of both classical nucleation theory and the theory of a physical spinodal developed by Rasmussen (1982), neither of which adequately describes the present observations. The nucleation of silver appears to be dependent on the total pressure of the system in a manner which suggests that three-body reactions are necessary in order to form the initial silver cluster (e.g., dimers) from the monoatomic vapor.

Nuth, J. A.↗
NASA NTRS1986

Simulation studies for surfaces and materials strength

During this reporting period three investigations were carried out. The first area of research concerned the analysis of the structure-energy relationship in small clusters. This study is very closely related to the improvement of the potential energy functions which are suitable and simple enough to be used in atomistic simulation studies. Parameters obtained from ab initio calculations for dimers and trimers of Al were used to estimate energetics and global minimum energy structures of clusters continuing up to 15 Al atoms. The second research topic addressed modeling of the collision process for atoms impinging on surfaces. In this simulation study qualitative aspects of the O atom collision with a graphite surface were analyzed. Four different O/graphite systems were considered and the aftermath of the impact was analyzed. The final area of investigation was related to the simulation of thin amorphous Si films on crystalline Si substrates. Parameters obtained in an earlier study were used to model an exposed amorphous Si surface and an a-Si/c-Si interface. Structural details for various film thicknesses were investigated at an atomistic level.

Halicioglu, T.↗
NASA NTRS1986

Fluorometric method for the determination of gas-phase hydrogen peroxide

The fluorometric gas-phase hydrogen peroxide procedure is based on the technique used by Lazrus et. al. for the determination of H2O2 in the liquid phase. The analytical method utilizes the reaction of H2O2 with horseradish peroxidase and p-hydroxphenylacetic acid (POPHA) to form the fluorescent dimer of POPHA. The analytical reaction responds stoichiometrically to both H2O2 and some organic hydroperoxides. To discriminate H2O2 from organic hydroperoxides, catalase is used to preferentially destroy H2O2. Using a dual-channel flow system the H2O2 concentration is determined by difference.

Kok, Gregory L.↗
NASA NTRS1985

Absorption Cross-Sections of Sodium Diatomic Molecules

The absorption cross sections of sodium dimers were studied using a heat pipe over operating in the non-heat-pipe mode. Three wavelength regions were observed. They are in the red, the green-blue, and the near ultraviolet regions. The absorption cross section depends on the wavelength of the incident light. Representative peak values for the v"=0 progression in the red and green-blue regions are 2.59 A sup 2 (average value) and 11.77 A sup 2 (T sub ave=624 K). The value for the C greater than X transitions is several tenths A sup 2. The cross sections were measured from absorption spectra taken as a function of temperature.

Fong, Zeng-Shevan↗
NASA NTRS1986

The importance of atomic and molecular correlation on the bonding in transition metal compounds

The determination of accurate spectroscopic parameters for molecular systems containing transition metal atoms is shown to require extensive data sets and a high level correlation treatment, and techniques and their limitations are considered. Extensive results reported on the transition metal atoms, hydrides, oxides, and dimers makes possible the design of a calculation to correctly describe the mixing of different atomic asymptotes, and to give a correct balance between molecular bonding and exchange interactions. Examples considered include the dipole moment of the 2Delta state of NiH, which can help determine the mixture of 3d(8)4s(2) and 3d(9)4s(1) in the NiH wavefunction, and the bonding in CrO, where an equivalent description of the relative energies associated with the Cr 3d-3d atomic exchange and the Cr-O bond is important.

Bauschlicher, Charles W., Jr.↗