Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “molecular modelling”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 595 records · Page 33

Excitation of Na D-line radiation in collisions of sodium atoms with internally excited H2, D2, and N2

Excitation of D-line radiation in collisions of Na atoms with vibrationally excited N2, H2 and D2 was studied in two modulated crossed beam experiments. In both experiments, the vibrational excitation of the molecules was provided by heating the molecular beam source to temperatures in the range of 2000 to 3000 K, which was assumed to give populations according to the Boltzmann expression. In the first experiment, a total rate coefficient was measured as a function of molecular beam temperature, with absolute calibration of the photon detector being made using the black body radiation from the heated molecular beam source. Since heating affects both the internal energy and the collisional kinetic energy, the first experiment could not determine the relative contributions of internal energy transfer versus collisional excitation. The second experiment achieved partial separation of internal versus kinetic energy transfer effects by using a velocity-selected molecular beam. Using two simple models for the kinetic energy dependence of the transfer cross section for a given change in vibrational quantum number, the data from both experiments were used to determine parameters in the models.

Krause, H. F.↗

UCLA International Conference on Radiation and Remote Probing of the Atmosphere, University of California, Los Angeles, Calif., August 28-30, 1973, Proceedings

Approaches for solving multiple scattering problems in planetary atmospheres are considered along with the solution of the radiative transfer theory problems by the Monte Carlo method, the radiative transfer of visible radiation in turbid atmospheres, aspects of scattering and absorption from poly-dispersed aerosols, and multiple scattering in cloud layers. Other subjects discussed include particulate sizes from polarization measurements, lidar observations of atmospheric particulate content, methods of calculating infrared transfer, molecular absorption parameters in atmospheric modelling, and infrared remote sounding. The influence of the atmosphere on spectral radiance and contrasts of natural formations measured from space is investigated and analytical results for radiative transfer in thick atmospheres are presented. Individual items are announced in this issue.

Kuriyan, J. G.↗

Measurement of the spectrum of the submillimeter cosmic background

The spectrum of the night sky has been measured in the wave number range from 3 to 40 per cm using a fully calibrated liquid-helium-cooled balloon-borne spectrophotometer at an elevation of 39 km. A model based on the known molecular parameters was used to subtract the atmospheric emission. In the range from 4 to 17 per cm, the spectrum of the background radiation is that of a blackbody with a temperature of about 2.99 K.

Woody, D. P.↗

Ultraviolet photometry from the orbiting astronomical observatory. XXX - The Orion reflection nebulosity

Surface-brightness measurements are presented that cover the region of Orion in nine intermediate-width bandpasses ranging from 4250 to 1550 A. The existence of an extended ultraviolet reflection nebulosity in this area is confirmed, and the characteristics of its spectrum and spatial distribution are derived. The observations are consistent with a model in which the dense molecular cloud complex in Orion is illuminated by the foreground Orion aggregate of early-type stars. The interpretation is complicated by the fact that foreground dust may contribute to the observed scattered light. The scattering particles in the cloud appear to exhibit a wavelength-dependent albedo similar to that found for interstellar grains in general, with a strong indication that the phase function changes to a less forward-scattering form in the ultraviolet.

Witt, A. N.↗

Post-Viking models for the structure of the summer atmosphere of Mars

A reference model is proposed for the structure of the Mars atmosphere up to 100-km altitude. Based on Viking data, the model incorporates the mean temperature structure, mean surface pressure, mean molecular weight and gas constant, and pressure and density profiles. Model profiles with Viking and Mars 6 data are compared, and attention is given to warm and cool models. The thermal boundary layer is considered along with the role of thermal tides.

Seiff, A.↗

Spectroscopic measurements of Mars and Venus with heterodyne techniques

Measurements were made of the exact shape of CO2 absorption lines in Mars and Venus to determine the vertical pressure temperature structure using high resolution heterodyne spectroscopy. Accurate measurements of absolute wind velocities in both the mesosphere and stratosphere of Venus were made from Doppler shifts of narrow CO2 lines, and searches were made for minor molecular species of interest in modeling the stratospheric photochemistry for Mars and Venus.

Betz, A.↗

A numerical solution of the supersonic flow over a rearward facing step with transverse non-reacting hydrogen injection

The present investigation represents an application of computational fluid dynamics to a problem associated with the flow in the combustor region of a supersonic combustion ramjet engine (scramjet). The governing equations are considered, taking into account the Navier-Stokes equations, a molecular viscosity calculation, the molecular thermal conductivity, molecular diffusion, and a turbulence model. The employed numerical solution is patterned after the explicit, time-dependent, unsplit, predictor-corrector, finite-difference method given by MacCormack (1969). The calculation is concerned with the supersonic flow over a rearward-facing step with transverse H2 injection at conditions germane to the combustor region of a scramjet engine. The H2 jet acts as an effective body which essentially shields the primary flow from the rearward-facing step, thus substantially changing the wave pattern in the primary flow.

Berman, H. A.↗

The detailed chemistry and thermodynamics of sodium in oxygen-rich flames

Measurement of sodium and OH concentrations in ten oxygen-rich H2/O2/N2 flames by respective saturated and low-power laser induced fluorescence techniques have permitted a detailed examination of the pronounced flame chemistry of sodium in such oxygen rich media. Previous interpretations have been shown to be largely incomplete or in error. The flame downstream profiles indicate that the amount of free sodium tracks the decay of H-atom and as the flame radicals decay sodium becomes increasingly bound in a molecular form. A detailed kinetic model indicates that the sodium is distributed between NaOH and NaO2 species. Concentrations of NaO are very small and NaH negligible. The actual distribution is controlled by the state of equilibrium of the flames' basic free radicals. Na, NaO2 and NaOH are all coupled to one another by fast reactions which can rapidly interconvert one to another as flame conditions vary. Above about 2000K, NaOH becomes dominant whereas NaO2 plays an increasingly important contribution at lower temperatures.

Hynes, A. J.↗

A generalization of algebraic surface drawing

An implicit surface mathematical description of three-dimensional space is defined in terms of all points which satisfy some equation F(x, y, z) equals 0. This form is ideal for space-shaded picture drawing, where the coordinates are substituted for x and y and the equation is solved for z. A new algorithm is presented which is applicable to functional forms other than those of first- and second-order polynomial functions, such as the summation of several Gaussian density distributions. The algorithm was created in order to model electron density maps of molecular structures, but is shown to be capable of generating shapes of esthetic interest.

Blinn, J. F.↗

Escape of sulfur and oxygen from Io

Charged particle sputtering is reexamined as a mechanism for escape of sulfur and oxygen from Io. Corotating ions and energetic ions are considered, using the best available determinations of ion fluxes and sputtering yields. It is unclear whether molecular SO2 is the dominant escaping neutral from Io or whether atomic O and S are dominant, but the Voyager detection of SO2(+) in the cold torus implies the presence of molecular SO2 there. Thin atmosphere models encounter serious difficulty in achieving adequate sulfur and oxygen escape rates, but they are not yet ruled out. Ionization and dissociation of SO2 in a sputter corona can dominate direct escape. In thick atmosphere models the neutral escape rates can be much higher, but the oxygen escape rate tends to be too high relative to the sulfur escape rate unless diffusive separation in the atmosphere is limited, perhaps by rapid mixing.

Cheng, A. F.↗

Infrared spectra of rotating protostars

Earlier calculations of the infrared emission expected from stars in the process of being made are corrected to include the most important observable effects of rotation and generalized. An improved version of the spherical model of a previous paper is developed, and the corresponding emergent spectral energy distributions are calculated for the theoretically expected mass infall rate in the cores of cool and quiescent molecular clouds. The dust grain opacity model and the temperature profile parameterization are improved. It is shown that the infrared spectrum of the IRAS source 04264+2426, which is associated with a Herbig-Haro object, can be adequately represented in terms of a rotating and accreting protostar. This strengthens the suggestion that collimated outflows in young stellar objects originate when a stellar wind tries to emerge and reverse the swirling pattern of infall which gave birth to the central star.

Adams, F. C.↗

Qualitative models for space system engineering

The objectives of this project were: (1) to investigate the implications of qualitative modeling techniques for problems arising in the monitoring, diagnosis, and design of Space Station subsystems and procedures; (2) to identify the issues involved in using qualitative models to enhance and automate engineering functions. These issues include representing operational criteria, fault models, alternate ontologies, and modeling continuous signals at a functional level of description; and (3) to develop a prototype collection of qualitative models for fluid and thermal systems commonly found in Space Station subsystems. Potential applications of qualitative modeling to space-systems engineering, including the notion of intelligent computer-aided engineering are summarized. Emphasis is given to determining which systems of the proposed Space Station provide the most leverage for study, given the current state of the art. Progress on using qualitative models, including development of the molecular collection ontology for reasoning about fluids, the interaction of qualitative and quantitative knowledge in analyzing thermodynamic cycles, and an experiment on building a natural language interface to qualitative reasoning is reported. Finally, some recommendations are made for future research.

Forbus, Kenneth D.↗

Long Duration Exposure Facility (LDEF) contamination modeling

The Integrated Spacecraft Environments Model (ISEM) was used to model the LDEF induced neutral molecular environment at several different times and altitudes during the mission. The purpose of this effort was to provide the community with an estimate of the neutral molecular environment to assist in phenomenology studies.

Gordon, Tim↗

Diffuse galactic continuum emission measured by COMPTEL and the cosmic-ray electron spectrum

Diffuse galactic continuum gamma-ray emission in the 0.75-30 MeV range from the inner Galaxy has been studied using data from COMPTEL on the Compton Gamma-Ray Observatory. Observations of the inner Galaxy from the Sky Survey have been used. The imaging properties of COMPTEL enable spatial analysis of the gamma-ray distribution using model fitting. A model based on atomic and molecular gas distributions in the Galaxy has been used to derive the emissivity spectrum of the gamma-ray emission and this spectrum is compared with theoretical estimates of bremsstrahlung emission from cosmic-ray electrons.

Strong, A. W.↗

CO2 Compressor Requirements for Integration of Space Station Carbon Dioxide Removal and Carbon Dioxide Reduction Assemblies

This paper describes the analysis on integration requirements, CO2 compressor in particular, for integration of Carbon Dioxide Removal Assembly (CDRA) and CO2 Reduction Assembly (CRA) as a part of the Node 3 project previously conducted at JSC/NASA. A system analysis on the volume and operation pressure range of the CO2 accumulator was conducted. The hardware and operational configurations of the CO2 compressor were developed. The performance and interface requirements of the compressor were specified. An existing Four-Bed Molecular Sieve CO2 removal computer model was modified into a CDRA model and used in analyzing the requirements of the CDRA CO2 compressor. This CDRA model was also used in analyzing CDRA operation parameters that dictate CO2 pump sizing. Strategy for the pump activation was also analyzed.

Jeng, Frank F.↗

Identification of Complex Carbon Nanotube Structures

A variety of complex carbon nanotube (CNT) structures have been observed experimentally. These include sharp bends, branches, tori, and helices. They are believed to be formed by using topological defects such as pentagons and heptagons to connect different CNT. The effects of type, number, and arrangement (separation and orientation) of defects on atomic structures and energetics of complex CNT are investigated using topology, quantum mechanics and molecular mechanics calculations. Energetically stable models are derived for identification of observed complex CNT structures.

Han, Jie↗

Millimeter and Submillimeter Spectroscopy of Titan

Our major goals for the first year of this program were to develop a general improved radiative transfer model of the atmosphere of Titan, and to accurately determine the global abundance of CO from observations obtained using the Owens Valley Radio Observatory Millimeter Array. Other goals were to reanalyze older data sets using the improved radiative transfer model and to observe other molecular species as time permitted. Our program was granted two Titan transits to measure the CO(2-1) rotational transition at low spatial resolution, and one transit to measure nitriles and organics in the 236-239 GHz spectral range. In year two, our program was granted two Titan transits to measure the CO(2-1) rotational transition at low spatial resolution, and one transit to measure nitriles and organics in the 236-239 GHz spectral range. The CO(2-1) observations were previously reported in a published paper

Gurwell, Mark A.↗

The statolith compartment in Chara rhizoids contains carbohydrate and protein

In contrast to higher plants, the alga Chara has rhizoids with single membrane-bound compartments that function as statoliths in gravity perception. Previous work has demonstrated that these statoliths contain barium sulfate crystals. In this study, we show that statoliths in Chara rhizoids react with a Coomassie Brilliant Blue cytochemical stain for proteins. While statoliths did not react with silver methenamine carbohydrate cytochemistry, the monoclonal antibody CCRC-M2, which is against a carbohydrate (sycamore-maple rhamnogalacturonan I), labeled the statolith compartment. These results demonstrate that in addition to barium sulfate, statoliths in Chara rhizoids have an organic matrix that consists of protein and carbohydrate moieties. Since the statoliths were silver methenamine negative, the carbohydrate in this compartment could be a 3-linked polysaccharide. CCRC-M2 also labeled Golgi cisternae, Golgi-associated vesicles, apical vesicles, and cell walls in the rhizoids. The specificity of CCRC-M2 immunolabeling was verified by several control experiments, including the demonstration that labeling was abolished when the antibody was preabsorbed with its antigen. Since in this and a previous study (John Z. Kiss and L. Andrew Staehelin, American Journal of Botany 80: 273-282, 1993) antibodies against higher plant carbohydrates crossreacted with cell walls of Chara in a specific manner, Characean algae may be a useful model system in biochemical and molecular studies of cell walls.

NASA Discipline Plant Biology↗