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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS1984

The Use of Available Potential Energy to Evaluate Two GLAS FGGE Data Sets

Meteorological data derived from satellites provided an essential component of the FGGE data sets, especially in data sparse regions of the globe. The impact of satellite derived observations on objective analyses and numerical model predictions are investigated. The FGGE data sets and resulting numerical forecasts and the ability to define the available potential energy of the atmosphere, and its relationship to synoptic scale features such as extratropical cyclones are studied.

Horn, L. H.↗
NASA NTRS2001

A semiempirical study of the optimized ground and excited state potential energy surfaces of retinal and its protonated Schiff base

The electronic ground and first excited states of retinal and its Schiff base are optimized for the first time using the semiempirical AM1 Hamiltonian. The barrier for rotation about the C(11)-C(12) double bond is characterized by variation of both the twist angle delta(C(10)-C(11)-C(12)-C(13)) and the bond length d(C(11)-C(12)). The potential energy surface is obtained by varying these two parameters. The calculated ground state rotational barrier is equal to 15.6 kcal/mol for retinal and 20.5 kcal/mol for its Schiff base. The all-trans conformation is more stable by 3.7 kcal/mol than the 11-cis geometry. For the first excited state, S(1,) the 90 degrees twisted geometry represents a saddle point for retinal with the rotational barrier of 14.6 kcal/mol. In contrast, this conformation is an energy minimum for the Schiff base. It can be easily reached at room temperature from the planar minima since it is separated from them by a barrier of only 0.6 kcal/mol. The 90 degrees minimum conformation is more stable than the all-trans by 8.6 kcal/mol. We are thus able to present a reaction path on the S(1) surface of the retinal Schiff base with an almost barrier-less geometrical relaxation into a twisted minimum geometry, as observed experimentally. The character of the ground and first excited singlet states underscores the need for the inclusion of double excitations in the calculations.

Retinaldehyde/chemistry↗
NASA NTRS1984

Generation of Available Potential Energy and Other Diagnostic Studies During FGGE

The energy cycle of the atmosphere was examined by utilizing gridded analyses of the state of the atmosphere produced by a special objective analysis system and the GLAS fourth order general circulation model. The analyses of a month period during the first special observing period of FGGE are produced at GLAS. The various diabatic heating fields necessary for direct computation of the generation of available potential energy (P) are recorded.

Salstein, D. A.↗
NASA NTRS1991

Global Expression for Representing Diatomic Potential-Energy Curves

A three-parameter expression that gives an accurate fit to diatomic potential curves over the entire range of separation for charge transfers between 0 and 1. It is based on a generalization of the universal binding-energy relation of Smith et al. (1989) with a modification that describes the crossover from a partially ionic state to the neutral state at large separations. The expression is tested by comparison with first-principles calculations of the potential curves ranging from covalently bonded to ionically bonded. The expression is also used to calculate spectroscopic constants form a curve fit to the first-principles curves. A comparison is made with experimental values of the spectroscopic constants.

Ferrante, John↗
NASA NTRS1977

Comment on the relation between the nonadiabatic coupling and the complex intersection of potential energy curves

Simple relations are discussed that provide a correspondence between the complex intersection of two potential surfaces and the nonadiabatic coupling matrix element between those surfaces. These are key quantities in semiclassical and quantum mechanical theories of collision induced electronic transitions. Within the two state approximation, the complex intersection is shown to be directly related to the location and magnitude of the peak in the nonadiabatic coupling. Two cases are considered: the avoided crossing between two potential surfaces; and the spin orbit interaction due to a P-2 halogen atom. Comparisons are made between the results of the two-state model and the results of ab initio quantum chemical calculations.

Jaffe, R. L.↗
NASA NTRS1977

Comment on the relation between the nonadiabatic coupling and the complex intersection of potential energy curves

Simple relations are discussed that provide a correspondence between the complex intersection of two potential surfaces and the nonadiabatic coupling matrix element between those surfaces. These are key quantities in semiclassical and quantum-mechanical theories of collision-induced electronic transitions. Within the two-state approximation, the complex intersection is shown to be directly related to the location and magnitude of the peak in the nonadiabatic coupling. Two cases have been considered: (1) the avoided crossing between two potential surfaces, and (2) the spin-orbit interaction due to a 2P halogen atom. Comparisons are made between the results of the two-state model and the results of ab initio quantum chemical calculations.

Jaffe, R. L.↗
NASA NTRS2015

NASA's Vision for Potential Energy Reduction from Future Generations of Propulsion Technology

Through a robust partnership with the aviation industry, over the past 50 years NASA programs have helped foster advances in propulsion technology that enabled substantial reductions in fuel consumption for commercial transports. Emerging global trends and continuing environmental concerns are creating challenges that will very likely transform the face of aviation over the next 20-40 years. In recognition of this development, NASA Aeronautics has established a set of Research Thrusts that will help define the future direction of the agency's research technology efforts. Two of these thrusts, Ultra-Efficient Commercial Vehicles and Transition to Low-Carbon Propulsion, serve as cornerstones for the Advanced Air Transport Technology (AATT) project. The AATT project is exploring and developing high-payoff technologies and concepts that are key to continued improvement in energy efficiency and environmental compatibility for future generations of fixed-wing, subsonic transports. The AATT project is primarily focused on the N+3 timeframe, or 3 generations from current technology levels. As should be expected, many of the propulsion system architectures technologies envisioned for N+3 vary significantly from todays engines. The use of batteries in a hybrid-electric configuration or deploying multiple fans distributed across the airframe to enable higher bypass ratios are just two examples of potential advances that could enable substantial energy reductions over current propulsion systems.

Airbreathing Propulsion↗
NASA NTRS1984

Potential energy surfaces of MH2 (M = Co, Fe, and Cu)

In many important catalytic processes, the dissociation of the hydrogen molecule is a fundamental step, and the chemisorption of dihydrogen by metal surfaces has been studied. However, quantitative results from theoretical treatments are not very encouraging. Blomberg and Siegbahn (1983) have found that the negative binding energy for NiH2 obtained with the aid of the commonly used Hartree-Fock approximation differs greatly from the result found on the basis of a more sophisticated calculation, including electron correlation. Another study showed the great importance of d orbitals in the dissociation process. A study, similar to the one on NH2, has been conducted for three other metals, including cobalt, iron, and copper. The present investigation is concerned with the results of this study. The potential surfaces of CoH2, FeH2, and CuH2 are discussed, taking into account the lowest atomic states, the bent low spin complex, the bent high spin saddle points, and the linear states.

Siegbahn, P. E. M.↗
NASA NTRS1980

Energy potential and early operational experience for large wind turbines

Projections for the total potential output of large wind turbines in the U.S. are reviewed. NASA has developed nine large windpowered generators, of 100 kW, 200 kW, 2 MW, and 2.5 MW capacities, with rotors 100-300 ft in diameter, and all with horizontal axes. Approximately 214,000 sq miles of the U.S. have been determined as having substantial wind regimes and terrain suitable for large wind turbine siting. This translates into 340,000 Mod 2 (2.5 MW) wind turbines producing 4.9 quads of electricity annually, equivalent to saving 2.5 billion barrels of oil/yr. The cost of electricity is seen as the critical factor in utility acceptance of large wind turbines, and the Mod 2 machines are noted to achieve the 2-4 cents/kWh (1977 dollars) COE which is necessary. Problems such as pollution, including visual, auditory, EM, and land use difficulties are considered, and solutions are indicated.

Robbins, W. H.↗
NASA NTRS1985

A potential-energy surface study of the 2A1 and low-lying dissociative states of the methoxy radical

Accurate, ab initio quantum chemical techniques are applied in the present study of low lying bound and dissociative states of the methoxy radical at C3nu conformations, using a double zeta quality basis set that is augmented with polarization and diffuse functions. Excitation energy estimates are obtained for vertical excitation, vertical deexcitation, and system origin. The rate of methoxy photolysis is estimated to be too small to warrant its inclusion in atmospheric models.

Jackels, C. F.↗
NASA NTRS1987

Potential energy surfaces for atomic oxygen reactions: Formation of singlet and triplet biradicals as primary reaction products with unsaturated organic molecules

The experimental study of the interaction of atomic oxygen with organic polymer films under LEO conditions has been hampered by the inability to conduct detailed experiments in situ. As a result, studies of the mechanism of oxygen atom reactions have relied on laboratory O-atom sources that do not fully reproduce the orbital environment. For example, it is well established that only ground electronic state O atoms are present at LEO, yet most ground-based sources are known to produce singlet O atoms and molecules and ions in addition to O(3P). Engineers should not rely on such facilities unless it can be demonstrated either that these different O species are inert or that they react in the same fashion as ground state atoms. Ab initio quantum chemical calculations have been aimed at elucidating the biradical intermediates formed during the electrophilic addition of ground and excited-state O atoms to carbon-carbon double bonds in small olefins and aromatic molecules. These biradicals are critical intermediates in any possible insertion, addition and elimination reaction mechanisms. Through these calculations, we will be able to comment on the relative importance of these pathways for O(3P) and O(1D) reactions. The reactions of O atoms with ethylene and benzene are used to illustrate the important features of the mechanisms of atomic oxygen reaction with unsaturated organic compounds and polymeric materials.

Jaffe, Richard L.↗
NASA NTRS1992

Computed potential energy surfaces for chemical reactions

The work on the NH + NO system which was described in the last progress report was written up and a draft of the manuscript is included in the appendix. The appendix also contains a draft of a manuscript on an Ar + H + H surface. New work which was completed in the last six months includes the following: (1) calculations on the (1)CH2 + H2O, H2 + HCOH, and H2 + H2CO product channels in the CH3 + OH reaction; (2) calculations for the NH2 + O reaction; (3) calculations for the CH3 + O2 reaction; and (4) calculations for CH3O and the two decomposition channels--CH2OH and H + H2CO. Detailed descriptions of this work will be given in manuscripts; however, brief descriptions of the CH3 + OH and CH3 + O2 projects are given.

Heinemann, K.↗