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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 181 records · Page 10
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NASA NTRS1991

Heteronuclear transition metal diatomics - The bonding and electronic structure of ScNi, YNi, ScPd, and YPd

High quality ab initio calculations show that ScNi, YNi, ScPd, and YPd all have 2Sigma(+) ground states in agreement with electron spin resonance experiments. For ScNi and YNi, this is expected based on the lowest atomic asymptote. For ScPd and YPd, the lowest atomic asymptote would give the order of stability 2Delta greater than 2Pi equal to about 2Sigma(+), but the calculations show that mixing in of the excited asymptotes preferentially lowers the 2Sigma(+) state. The calculations show that the quartet states are about 20-30 kcal/mol above the ground state, and therefore probably do not contribute significantly to the unexpected g(vertical) values found in experiment. Calculations of excited states for YPd reveal some strong transitions that should be amenable to spectroscopic studies.

Faegri, Knut, Jr.↗
NASA NTRS1993

Direct simulation of diatomic gases using the generalized hard sphere model

The generalized hard sphere model which incorporates the effects of attraction and repulsion is used to predict flow measurements in tests involving extremely low freestream temperatures. For the two cases considered, a Mach 26 nitrogen shock and a Mach 20 nitrogen flow over a flat place, only rotational excitation is deemed important, and appropriate modifications for the Borgnakke-Larsen procedure are developed. In general, for the cases considered, the present model performed better than the variable hard sphere model.

Hash, D. B.↗
NASA NTRS1954

Heat Transfer by Free Convection from Horizontal Cylinders in Diatomic Gases

The case of the horizontal cylinder is of particular importance in the study of heat transfer by free convection for the following reasons: In the first place, next to the rectangular plate it represents the simplest two-dimensional case; and second, a very wide range of measurements is possible, from the finest electrically heated glow lamp wires to pipes heated by liquids or gases flowing through them.

THEORIES - HEAT TRANSMISSION↗
NASA NTRS2012

The Effects of Climate Variability on Phytoplankton Composition in the Equatorial Pacific Ocean using a Model and a Satellite-Derived Approach

Compared the interannual variation in diatoms, cyanobacteria, coccolithophores and chlorophytes from the NASA Ocean Biogeochemical Model with those derived from satellite data (Hirata et al. 2011) between 1998 and 2006 in the Equatorial Pacific. Using NOBM, La Ni a events were characterized by an increase in diatoms (correlation with MEI, r=-0.81, P<0.05), while cyanobacteria concentrations decreased significantly (r=0.61; P<0.05). El Nino produced the reverse pattern, with cyanobacteria populations increasing while diatoms plummeted. This represented a radical shift in the phytoplankton community in response to climate variability. However, satellite-derived phytoplankton groups were all negatively correlated with climate variability (r ranged from -0.39 for diatoms to -0.64 for coccolithophores, P<0.05). Spatially, the satellite-derived approach was closer to an independent in situ dataset for all phytoplankton groups except diatoms than NOBM. However, the different responses of phytoplankton to intense interannual events in the Equatorial Pacific raises questions about the representation of phytoplankton dynamics in models and algorithms: is a phytoplankton community shift as in the model or an across-the-board change in abundances of all phytoplankton as in the satellite-derived approach.

Rousseaux, C. S.↗
NASA NTRS1980

Real-gas effects 1: Simulation of ideal gas flow by cryogenic nitrogen and other selected gases

The thermodynamic properties of nitrogen gas do not thermodynamically approximate an ideal, diatomic gas at cryogenic temperatures. Choice of a suitable equation of state to model its behavior is discussed and the equation of Beattie and Bridgeman is selected as best meeting the needs for cryogenic wind tunnel use. The real gas behavior of nitrogen gas is compared to an ideal, diatomic gas for the following flow processes: isentropic expansion; normal shocks; boundary layers; and shock wave boundary layer interactions. The only differences in predicted pressure ratio between nitrogen and an ideal gas that may limit the minimum operating temperatures of transonic cryogenic wind tunnels seem to occur at total pressures approaching 9atmospheres and total temperatures 10 K below the corresponding saturation temperature, where the differences approach 1 percent for both isentropic expansions and normal shocks. Several alternative cryogenic test gases - air, helium, and hydrogen - are also analyzed. Differences in air from an ideal, diatomic gas are similar in magnitude to those of nitrogen. Differences for helium and hydrogen are over an order of magnitude greater than those for nitrogen or air. Helium and hydrogen do not approximate the compressible flow of an ideal, diatomic gas.

Hall, R. M.↗
NASA NTRS1989

Connection between energy relations of solids and molecules

The universal energy relation, discovered for metallic and covalent solids as well as nuclear matter, is tested for diatomic molecules. It is found that it applies well to covalent diatomic bonds, but that ionic diatomic bonds are in a distinct class. A simple extension of the universal binding energy relation that includes the effects of ionicity ensues. It yields accurate prediction of spectroscopic data for both ionic and covalent bonds in 150 molecules. The form of the covalent part is given by the universal relation, suggesting an intimate relationship between the energetics of solids and diatomic molecules.

Smith, John R.↗
NASA NTRS1992

Eleven-Species Thermochemical Model Of Air

SPECIES program computes thermodynamic and transport properties and equilibrium constants. Uses least-squares polynomial curve fits of most accurate data available to provide requested values more quickly than table-lookup methods. Subroutines computing transport coefficients and collision cross sections include additional code to correct for any electron pressure when working with ionic species. Species represented: diatomic nitrogen, diatomic oxygen, atomic nitrogen, atomic oxygen, nitric oxide, ionized nitric oxide, free electron, ionized atomic nitrogen, ionized atomic oxygen, ionized diatomic nitrogen, and ionized diatomic oxygen. Written in FORTRAN 77.

Thompson, Richard A.↗
NASA NTRS1977

Computer program to simulate Raman scattering

A computer program is described for simulating the vibration-rotation and pure rotational spectrum of a combustion system consisting of various diatomic molecules and CO2 as a function of temperature and number density. Two kinds of spectra are generated: a pure rotational spectrum for any mixture of diatomic and linear triatomic molecules, and a vibrational spectrum for diatomic molecules. The program is designed to accept independent rotational and vibrational temperatures for each molecule, as well as number densities.

Zilles, B.↗
NASA NTRS1977

Evaluation of hydrogen as a cryogenic wind tunnel test gas

The nondimensional ratios used to describe various flow situations in hydrogen were determined and compared with the corresponding ideal diatomic gas ratios. The results were used to examine different inviscid flow configurations. The relatively high value of the characteristic rotational temperature causes the behavior of hydrogen, under cryogenic conditions, to deviate substantially from the behavior of an ideal diatomic gas in the compressible flow regime. Therefore, if an idea diatomic gas is to be modeled, cryogenic hydrogen is unacceptable as a wind tunnel test gas in a compressible flow situation.

Haut, R. C.↗
NASA NTRS1986

Concentration independent absolute intensity determinations A new method

Attention is given to the means for obtaining, independently of any data on molecular concentration, the absolute intensity determinations on the basis of relative line intensity measurements conducted across the vibration-rotation band of a diatomic molecule. This approach is important for the vibrational fundamental bands of diatomic molecules, which cannot be studied by the lifetime method; its application will be especially significant in the case of diatomic radical species whose concentrations can only be indirectly inferred.

Chackerian, C., Jr.↗
NASA NTRS1989

Theoretical study of the structures and electron affinities of the dimers and trimers of the group IB metals (Cu, Ag, and Au)

The molecular structure of both the neutral and negatively charged diatomic and triatomic systems containing the Cu, Ag, and Au metals are determined from ab initio calculations. For the neutral triatomic systems, the lowest energy structure is found to be triangular. The relative stability of the 2A1 and 2B2 structures can be predicted simply by knowing the constituent diatomic bond distances and atomic electron affinities (EAs). The lowest energy structure is linear for all of the negative ions. For anionic clusters containing Au, the Au atom(s) preferentially occupy the terminal position(s). The EAs of the heteronuclear systems can be predicted relatively accurately from a weighted average of the corresponding homonuclear systems. Although the theoretical EAs are systematically too small, accurate predictions for the EAs of the triatomics are obtained by uniformly scaling the ab initio results using the accurate experimental EA values available for the atoms and homonuclear diatomics.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1990

Non-Abelian geometric phase and long-range atomic forces

It is shown how gauge fields, or geometric phases, manifest as observable effects in both bound and free diatom systems. It is shown that, in addition to altering energy splittings in bound systems, geometric phases induce transitions in levels separated by a finite-energy gap. An example is given where the non-Abelian gauge field couples nondegenerate electronic levels in a diatom. This gauge-field coupling gives rise to an observable effect. It is shown that when the diatom is 'pulled apart', the non-Abelian geometric phase manifests as a long-range atomic force.

Zygelman, B.↗
NASA NTRS1991

Vibrational relaxation and dissociation in nitrogen

Calculations of the vibrational and dissociation transition probabilities are made for N2-N2 and N2-N collisions by means of a semiclassical N-state approximation. The flaws in previous techniques are reviewed, with special attention given to the prediction of overtones. The method presented ignores the effects of molecular rotation and employs a revised extended Rydberg intermolecular potential to describe diatom-diatom and diatom-atom collisions. The collision velocities investigated exhibit probabilities of less than unity by means of the N-state method. The continuum is quantized to treat dissociation, and the collision results demonstrate probability enhancements for V-V-T transitions in both bound-bound and bound-free transitions. The technique is of particular interest for the theoretical modeling of reentry flows such as those encountered in aerobraking maneuvers.

Varghese, Philip L.↗