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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS1984

Energetics of the protonation of CO - Implications for the observation of HOC(+) in dense interstellar clouds

A number of molecular species on the H3CO(+) energy hypersurface is examined. Ab initio molecular orbital theory is used to determine the structures and relative energetics of the two isomers of HCO(+) and HOC(+) together with the affinity of CO for protonation at either end. The proton affinities of H2 and H2CO are also examined. The calculations are performed using large basis sets and include the effects of electron correlation. The calculated vibrational frequencies are used to correct for zero point energy differences. The results show that the proton affinities of H2 and CO to form HOC(+) are within 1 kcal of each other. The calculations demonstrate that there is no thermodynamic driving force to form HOC(+) in collisions of H3(+) with CO, and that the formation of HCO(+) in such collisions is very exoergic. A plausible mechanism is suggested to explain the differences observed between the laboratory and the interstellar medium.

Dixon, D.↗
NASA NTRS2005

Energy Transport in the Thermosphere During the Solar Storms of April 2002

The dramatic solar storm events of April 2002 deposited a large amount of energy into the Earth's upper atmosphere, substantially altering the thermal structure, the chemical composition, the dynamics, and the radiative environment. We examine the flow of energy within the thermosphere during this storm period from the perspective of infrared radiation transport and heat conduction. Observations from the SABER instrument on the TIMED satellite are coupled with computations based on the ASPEN thermospheric general circulation model to assess the energy flow. The dominant radiative response is associated with dramatically enhanced infrared emission from nitric oxide at 5.3 microns from which a total of approx. 7.7 x 10(exp 23) ergs of energy are radiated during the storm. Energy loss rates due to NO emission exceed 2200 Kelvin per day. In contrast, energy loss from carbon dioxide emission at 15 microns is only approx. 2.3% that of nitric oxide. Atomic oxygen emission at 63 microns is essentially constant during the storm. Energy loss from molecular heat conduction may be as large as 3.8% of the NO emission. These results confirm the "natural thermostat" effect of nitric oxide emission as the primary mechanism by which storm energy is lost from the thermosphere below 210 km.

SOLAR STORMS↗
NASA NTRSDate not supplied

First-Principles Investigation of Phase Transitions in RuNb, RuTa, and Ru-Nb-Ta Ultrahigh Temperature Shape Memory Alloys

Ultrahigh temperature shape memory alloys (UHT-SMAs) have transition temperatures above 600 C, and they have found applications for sensing and actuating devices in aerospace industry. Among very few such UHT-SMAs currently known are Ru-based alloys such as RuNb and RuTa, whose martensite structures and phase transitions are totally different from those of NiTi-based SMAs and were poorly understood. In this work, we carried out a systematical study of RuNb using first-principles total energy calculations and molecular dynamics (MD) simulations. The transition paths and mechanisms in cubic → tetragonal →monoclinic transitions are revealed. and the transition sequence and martensitic transition temperatures are determined (MTTs) by evaluating the Gibbs free energies using thermodynamic integration. The calculated MTTs are in very good agreement with the experimental data. We found that the monoclinic phase at the second transition has the 𝑃21/m symmetry instead of experimentally identified 𝑃2/m. Our calculations demonstrate that RuTa has very similar phase transitions to those of RuTa. Furthermore, we studied the Ru0.5Nb0.25Ta0.25 ternary. Our results can explain the measured significant drop of MTT (~ 200 C) in the second transition for Ru0.5Nb0.25Ta0.25 compared with those of RuNb and RuTa, while in the first transition its MTT is between MTTs of RuNb and RuTa. The insights gained by this study and the verified ab initio methods for accurate MTT calculations can be applied to fast screen and quantitatively design novel UHT-SMAs having similar properties with desirable MTTs and much reduced cost.

Zhigang Wu↗
NASA NTRS2018

Phenolic Polymer Interactions with Water and Ethylene Glycol Solvents

Interactions between pre-cured phenolic polymer chains and a solvent have a significant impact on the structure and properties of the final post-cured phenolic resin. Developing an understanding of the nature of these interactions is important and will aid in the selection of the proper solvent that will lead to the desired final product. Here, we investigate the role of the phenolic chain structure and the solvent type on the overall solvation performance of the system through ab initio techniques and molecular dynamics simulations. Two types of solvents are considered: ethylene glycol (EGL) and H2O. Three phenolic chain structures are considered, including two novolac-type chains with either an ortho-ortho (OON) or an ortho-para (OPN) backbone network and a resole-type (RES) chain with an ortho-ortho network. Each system is characterized through a structural analysis of the solvation shell and the hydrogen-bonding environment as well as through a quantification of the solvation free energy along with partitioned interaction energies between specific molecular species. The combination of simulations and the analyses indicate that EGL provides a higher solvation free energy than H2O due to more energetically favorable hydrophilic interactions as well as favorable hydrophobic interactions between CH element groups. In addition, the phenolic chain structure significantly affects the solvation performance, with OON having limited intermolecular hydrogen-bond formations, while OPN and RES interact more favorably with the solvent molecules. The results suggest that a resole-type phenolic chain with an ortho-para network should have the best solvation performance in EGL, H2O, and other similar solvents.

Haskins, Justin B.↗
NASA NTRS1978

Laser-enhanced dynamics in molecular rate processes

The present discussion deals with some theoretical aspects associated with the description of molecular rate processes in the presence of intense laser radiation, where the radiation actually interacts with the molecular dynamics. Whereas for weak and even moderately intense radiation, the absorption and stimulated emission of photons by a molecular system can be described by perturbative methods, for intense radiation, perturbation theory is usually not adequate. Limiting the analysis to the gas phase, an attempt is made to describe nonperturbative approaches applicable to the description of such processes (in the presence of intense laser radiation) as electronic energy transfer in molecular (in particular atom-atom) collisions; collision-induced ionization and emission; and unimolecular dissociation.

George, T. F.↗
NASA NTRS1979

Microplume model of spatial-yield spectra

An analytic representation for the spatial (radial and longitudinal) yield spectra is developed in terms of a model containing three simple 'microplumes'. The model is applied to electron energy degradation in molecular nitrogen gas for 0.1 to 5 keV incident electrons. From the nature of the cross section input to this model it is expected that the scaled spatial yield spectra for other gases will be quite similar. The model indicates that each excitation, ionization, etc. plume should have its individual spatial and energy dependence. Extensions and aeronomical and radiological applications of the model are discussed.

Green, A. E. S.↗
NASA NTRS1973

Theoretical models for electron energy relaxation in the lower ionosphere

Elastic collisions and rotation inelastic collisions involving quadrupole molecular transitions are important in energy relaxation of electrons in molecular gases. It has been customary in studying the cooling of electrons in a plasma heated by high-frequency waves to characterize this relaxation by the ionospheric G factor. The G factor is first defined in a fundamental way by use of kinetic theory. Then present models for theoretical cross sections for electron collision with O2 and N2 are used to derive expressions for the G factor in the lower ionosphere. Two models are considered: one uses Gerjuoy-Stein models for both N2 and O2; the other uses a Gerjuoy-Stein model for N2 and a Geltman-Takayanaki model for O2. Neither O2 model has been definitely established experimentally. It is found that temperature dependence of G is critically dependent on the O2 model.

Hagenbuch, K. M.↗
NASA NTRS2002

Estimate of Top-of-Atmosphere Albedo for a Molecular Atmosphere over Ocean using Clouds and the Earth's Radiant Energy System (CERES) Measurements

The shortwave broadband albedo at the top of a molecular atmosphere over ocean between 40deg N and 40deg S is estimated using radiance measurements from the Clouds and the Earth's Radiant Energy System (CERES) instrument and the Visible Infrared Scanner (VIRS) aboard the Tropical Rainfall Measuring Mission (TRMM) satellite. The albedo monotonically increases from 0.059 at a solar zenith angle of 10deg to 0.107 at a solar zenith angle of 60deg. The estimated uncertainty in the albedo is 3.5 x 10(exp -3) caused by the uncertainty in CERES-derived irradiances, uncertainty in VIRS-derived aerosol optical thicknesses, variations in ozone and water vapor, and variations in surface wind speed. The estimated uncertainty is similar in magnitude to the standard deviation of 0.003 that is derived from 72 areas divided by 20deg latitude by 20deg longitude grid boxes. The empirically estimated albedo is compared with the modeled albedo using a radiative transfer model combined with an ocean surface bidirectional reflectivity model. The modeled albedo with standard tropical atmosphere is 0.061 and 0.111 at the solar zenith angles of 10deg and 60deg, respectively. This empirically estimated albedo can be used to estimate the direct radiative effect of aerosols at the top of the atmosphere over oceans.

Kato, S.↗
NASA NTRS1951

Correlation of physical properties with molecular structure for some dicyclic hydrocarbons having high thermal-energy release per unit volume

As part of a program to study the correlation between molecular structure and physical properties of high-density hydrocarbons, the net heats of combustion, melting points, boiling points, densities, and kinematic viscosities of some hydrocarbons in the 2-n-alkylbiphenyl, 1,1-diphenylalkane, diphenylalkane, 1,1-dicyclohexylalkane, and dicyclohexylalkane series are presented.

Wise, P H↗
NASA NTRS1996

High Energy Density Matter for Rocket Propulsion

The objective of the High Energy Density Matter (HEDM) program is to identify, develop, and exploit high energy atomic and molecular systems as energetic sources for rocket propulsion applications. It is a high risk, high payoff program that incorporates both basic and applied research, experimental and theoretical efforts, and science and engineering efforts. The HEDM program is co-sponsored by the Air Force Office of Scientific Research (AFOSR) and the Phillips Laboratory (PURKS). It includes both in-house and contracted University/Industry efforts. Technology developed by the HEDM program offers the opportunity for significant breakthroughs in propulsion system capabilities over the current state-of-the-art. One area of great interest is the use of cryogenic solids to increase the density of the propellant and to act as a stable matrix for storage of energetic materials. No cryogenic solid propellant has ever been used in a rocket, and there remain engineering challenges to such a propellant. However, these solids would enable a wide class of highly energetic materials by providing an environment that is at very low temperatures and is a physical barrier to recombination or energy loss reactions. Previous to our experiments only hydrogen atoms had been isolated in solid hydrogen. To date we have succeeded in trapping B, Al, Li, N, and Mg atoms in solid H2. Small molecules, such as B2 and LiB, are also of interest. Current efforts involve the search for new energetic small molecules, increasing free radical concentrations up to 5 mole percent, and scale-up for propulsion testing.

Carrick, Patrick G.↗
NASA NTRS1997

Interactions of anesthetics with the water-hexane interface. A molecular dynamics study

The free energy profiles characterizing the transfer of nine solutes across the liquid-vapor interfaces of water and hexane and across the water-hexane interface were calculated from molecular dynamics simulations. Among the solutes were n-butane and three of its halogenated derivatives, as well as three halogenated cyclobutanes. The two remaining molecules, dichlorodifluoromethane and 1,2-dichloroperfluoroethane, belong to series of halo-substituted methanes and ethanes, described in previous studies (J. Chem. Phys. 1996, 104, 3760; Chem. Phys. 1996, 204, 337). Each series of molecules contains structurally similar compounds that differ greatly in anesthetic potency. The accuracy of the simulations was tested by comparing the calculated and the experimental free energies of solvation of all nine compounds in water and in hexane. In addition. the calculated and the measured surface excess concentrations of n-butane at the water liquid-vapor interface were compared. In all cases, good agreement with experimental results was found. At the water-hexane interface, the free energy profiles for polar molecules exhibited significant interfacial minima, whereas the profiles for nonpolar molecules did not. The existence of these minima was interpreted in terms of a balance between the free energy contribution arising from solute-solvent interactions and the work to form a cavity that accommodates the solute. These two contributions change monotonically, but oppositely, across the interface. The interfacial solubilities of the solutes, obtained from the free energy profiles, correlate very well with their anesthetic potencies. This is the case even when the Meyer-Overton hypothesis, which predicts a correlation between anesthetic potency and solubility in oil, fails.

NASA Center ARC↗
NASA NTRS1972

Thermodynamic properties of hydrogen-helium plasmas.

Calculation of the thermodynamic properties of an atomic hydrogen-helium plasma for postulated conditions present in a stagnation shock layer of a spacecraft entering the atmosphere of Jupiter. These properties can be used to evaluate transport properties, to calculate convective heating, and to investigate nonequilibrium behavior. The calculations have been made for temperatures from 10,000 to 100,000 K, densities of 10 to the minus 7th and .00001 g cu cm, and three plasma compositions: pure hydrogen, 50% hydrogen/50% helium, and pure helium. The shock layer plasma consists of electrons, protons, atomic hydrogen, atomic helium, singly ionized helium, and doubly atomized helium. The thermodynamic properties which have been investigated are: pressure, average molecular weight, internal energy, enthalpy, entropy, specific heat, and isentropic speed of sound. A consistent model was used for the reduction of the ionization potential in the calculation of the partition functions.

Nelson, H. F.↗
NASA NTRS1974

Vibrationally excited nitrogen in stable auroral red arcs and its effect on ionospheric recombination

The time-dependent continuity equations, including diffusion, were solved for the first six energy levels of molecular nitrogen for conditions in the thermosphere corresponding to stable auroral red (SAR) arcs. The results show that molecular nitrogen is excited vibrationally to the degree that the rate constant for the ionospheric loss process, O(+) + N2 yields NO(+) + N, is increased by as much as a factor of 7.6 at F2 region altitudes. It was found that deviations from the energetically equivalent Boltzmann distribution were large, causing the rate constant to be as much as 1.6 times the rate constant calculated for the Boltzmann distribution. These results indicate that SAR arc intensities as small as 58 R can produce noticeable increases in the ionosphere ion-atom interchange reaction rate and hence in the rate of loss of ionospheric electrons. It is suggested that the observed decrease of electron density in the F2 region in SAR arcs can probably be explained by enhanced reaction rates for ion-atom interchange between O(+) and N2 caused by vibrational excitation of molecular nitrogen by electron impact.

Newton, G. P.↗
NASA NTRS1979

Electron impact on atmospheric gases. III - Spatial yield spectra for N2

Spatial yield spectra have been calculated for electron energy degradation into molecular nitrogen gas using a Monte Carlo method for 0.1- to 5.0-keV incident electrons. The spectra contain the spatial yield information about the electron degradation process and can be employed to calculate a 'yield' for any inelastic state at any position in the medium. Because of the spectrum's useful nature and simple characteristics, the three-variable spatial yield spectrum U(E, z, E sub zero) is analytically represented as well. This analytic form can then be easily applied to atmospheric and laboratory problems dealing with energetic electron degradation.

Jackman, C. H.↗
NASA NTRS1980

Spatial aspects of low- and medium-energy electron degradation in N2

Spatial (radial and longitudinal) yield spectra for electron energy degradation in molecular nitrogen gas for 25-eV to 10-keV incident electrons have been generated by using a Monte Carlo technique. These spatial yield spectra associated with the electron degradation process can be employed to calculate a 'yield' for any inelastic state at any position in the medium. These have been analytically represented in terms of a model containing three simple 'microplumes'. Five-dimensional yield spectra which contain the information about the polar angle of the electron have also been analytically represented within the framework of the microplume model. Aeronomical and radiological applications of our model are discussed.

Singhal, R. F.↗