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At least 811 records · Page 45

Nitric oxide delta band absorption measurements in the lower thermosphere

The first successful measurements of nitric oxide band absorption in the earth's atmosphere have been made by using the high-resolution ultraviolet spectrometers on OSO 8. These measurements were conducted between January and August 1977 and between 30 deg north and south latitudes. The nitric oxide absorption data, at the (1,0) delta band wavelength of 1829.41 A, are numerically inverted to produce nitric oxide density profiles between 85 and 145 km. The major finding of the observations is that for altitudes below 95 km there is more nitric oxide at sunrise than at sunset. A numerical model, incorporating time-dependent ionospheric chemistry and vertical diffusive transport (both eddy and molecular), is used to simulate the OSO 8 nitric oxide profiles. The peak of the model sunset profile lies at 95-km altitude, in agreement with observation, if the vertical component of the eddy diffusion coefficient is 10 million sq cm/s near 100 km.

Massie, S. T.↗

Chemical and Flowfield Modeling for Enhanced Analysis of Contamination Experiments

This paper describes the application of a new Direct Simulation Monte Carlo (DSMC) code, the Molecular Beam Simulator (MBS), which is designed to analyze laboratory scale molecular beam-surface (and crossed-beam) experiments. The MBS is primarily intended to model experiments associated with spacecraft contamination effects, but it can also be used to simulate a variety of surface chemistry and reactive flow measurements. The MBS code is fully three-dimensional, includes a wide-range of chemical processes, and can model one or multiple pulsed (non-steady) sources. As an example application of the MBS code, a fast, pulsed, oxygen atom-surface experiment which examines the chemistry behind erosion of graphite by oxygen atoms is analyzed. Unsteady DSMC simulations show that experimental observations of excited molecular states after the pulse has hit the surface are consistent with two distinct chemical mechanisms: a direct one where the excited molecules are formed on the surface, and a two-step mechanism where ground state molecules formed on the surface are collisionally excited after they leave the surface by trailing oxygen atoms in the pulse. Further DSMC calculations suggest experiments which can distinguish between these mechanisms.

Braunstein, Matthew↗

Direct integration transmittance model

A transmittance model was developed for the 200-2000/cm region for interpretation of high spectral resolution measurements of laboratory absorption and of planetary thermal emission. The high spectral resolution requires transmittances to be computed monochromatically by summing the contribution of individual molecular absorption lines. A magnetic tape atlas of H2O,O3, and CO2 molecular line parameters serves as input to the transmittance model with simple empirical representations used for continuum regions wherever suitable laboratory data exist. The theoretical formulation of the transmittance model and the computational procedures used for the evaluation of the transmittances are discussed. Application is demonstrated of the model to several homogenous path laboratory absorption examples.

Kunde, V. G.↗

Point charge representation of multicenter multipole moments in calculation of electrostatic properties

Distributed Point Charge Models (PCM) for CO, (H2O)2, and HS-SH molecules have been computed from analytical expressions using multi-center multipole moments. The point charges (set of charges including both atomic and non-atomic positions) exactly reproduce both molecular and segmental multipole moments, thus constituting an accurate representation of the local anisotropy of electrostatic properties. In contrast to other known point charge models, PCM can be used to calculate not only intermolecular, but also intramolecular interactions. Comparison of these results with more accurate calculations demonstrated that PCM can correctly represent both weak and strong (intramolecular) interactions, thus indicating the merit of extending PCM to obtain improved potentials for molecular mechanics and molecular dynamics computational methods.

Non-NASA Center↗

Analysis of Nonlinear Shrinkage for the Bound Metal Deposition Manufacturing using Multi-scale Approach

We consider problem of nonlinear shrinkage of the metal part during bound metal deposition manufacturing on the ground and in zero-G. To analyze this problem we developed multi-scale physics-based approach that spans atomistic dynamics at the scale of nanoseconds and the full part shrinkage at the time scale of hours. Using this approach we estimated the key parameters of the problem including grain boundary width, coefficient of surface diffusion, initial redistribution of particles during debinding stage, micro-structure evolution from round particles to densely packed grains and corresponding change of the total and chemical free energy, and sintering stress. The introduced method was used to predict shrinkage at the level of two particles, filament cross-section, sub-model, and the whole green, brown, and metal parts. To further improve accuracy and reliability of the shrinkage predictions we propose concept of intelligent additive manufacturing of metal powders in space that combines the strengths of both physics-based and data-driven methods of analysis of AM.

bound metal deposition↗

Modeling Contamination Migration on the Chandra X-ray Observatory - II

During its first 14 years of operation, the cold (about -60C) optical blocking filter of the Advanced CCD Imaging Spectrometer (ACIS), aboard the Chandra X-ray Observatory, has accumulated a growing layer of molecular contamination that attenuates low-energy x rays. Over the past few years, the accumulation rate, spatial distribution, and composition have changed. This evolution has motivated further analysis of contamination migration within and near the ACIS cavity. To this end, the current study employs a higher-fidelity geometric model of the ACIS cavity, detailed thermal modeling based upon temperature data, and a refined model of the molecular transport.

O'Dell, Stephen L.↗

Comprehensive investigation of HgCdTe metalorganic chemical vapor deposition

The principal objective of this experimental and theoretical research program was to explore the possibility of depositing high quality epitaxial CdTe and HgCdTe at very low pressures through metalorganic chemical vapor deposition (MOCVD). We explored two important aspects of this potential process: (1) the interaction of molecular flow transport and deposition in an MOCVD reactor with a commercial configuration, and (2) the kinetics of metal alkyl source gas adsorption, decomposition and desorption from the growing film surface using ultra high vacuum surface science reaction techniques. To explore the transport-reaction issue, we have developed a reaction engineering analysis of a multiple wafer-in-tube ultrahigh vacuum chemical vapor deposition (UHV/CVD) reactor which allows an estimate of wafer or substrate throughput for a reactor of fixed geometry and a given deposition chemistry with specified film thickness uniformity constraints. The model employs a description of ballistic transport and reaction based on the pseudo-steady approximation to the Boltzmann equation in the limit of pure molecular flow. The model representation takes the form of an integral equation for the flux of each reactant or intermediate species to the wafer surfaces. Expressions for the reactive sticking coefficients (RSC) for each species must be incorporated in the term which represents reemission from a wafer surface. The interactions of MOCVD precursors with Si and CdTe were investigated using temperature programmed desorption (TPD) in ultra high vacuum combined with Auger electron spectroscopy (AES). These studies revealed that diethyltellurium (DETe) and dimethylcadmium (DMCd) adsorb weakly on clean Si(100) and desorb upon heating without decomposing. These precursors adsorb both weakly and strongly on CdTe(111)A, with DMCd exhibiting the stronger interaction with the surface than DETe.

Raupp, Gregory B.↗

Electronic excitation of ground state atoms by collision with heavy gas particles

Most of the important chemical reactions which occur in the very high temperature air produced around space vehicles as they enter the atmosphere were investigated both experimentally and theoretically, to some extent at least. One remaining reaction about which little is known, and which could be quite important at the extremely high temperatures that will be produced by the class of space vehicles now contemplated - such as the AOTV - is the excitation of bound electron states due to collisions between heavy gas particles. Rates of electronic excitation due to free electron collisions are known to be very rapid, but because these collisions quickly equilibrate the free and bound electron energy, the approach to full equilibrium with the heavy particle kinetic energy will depend primarily on the much slower process of bound electron excitation in heavy particle collisions and the subsequent rapid transfer to free electron energy. This may be the dominant mechanism leading to full equilibrium in the gas once the dissociation process has depleted the molecular states so the transfer between molecular vibrational energy and free electron energy is no longer available as a channel for equilibration of free electron and heavy particle kinetic energies. Two mechanisms seem probable in electronic excitation by heavy particle impact. One of these is the collision excitation and deexcitation of higher electronic states which are Rydberg like. A report, entitled 'Semi-Classical Theory of Electronic Excitation Rates', was submitted previously. This presented analytic expressions for the transition probabilities, assuming that the interaction potential is an exponential repulsion with a perturbation ripple due to the dipole-induced dipole effect in the case of neutral-neutral collisions, and to the ion-dipole interaction in the case of ion-neutral collisions. However the above may be, there is little doubt that excitation of ground state species by collision occurs at the point where the initial and final potentials cross, or at least come very close. Therefore, this mechanism would be applicable to the case where a gas is initially at very low temperature suddenly subjected to high energy heavy particle bombardment. This situation would model the measurement of excitation cross section by molecular beam techniques, for example. The purpose is to report values of cross sections and rate coefficients for collision excitation of ground state atoms estimated with the Landau-Zener transition theory and to compare results with measurement of excitation cross sections for a beam of Hydrogen atoms impacting Argon atom targets. Some very dubious approximations are used, and the comparison with measurement is found less than ideal, but results are at least consistent within order of magnitude. The same model is then applied to the case of N-N atom collisions, even though the approximations then become even more doubtful. Still the rate coefficients obtained are at least plausible in both magnitude and functional form, and as far as I am aware these are the only estimates available for such rate coefficients.

Hansen, C. Frederick↗

The prebiotic synthesis of oligonucleotides

This paper is primarily a review of recent developments in the abiotic synthesis of nucleotides, short chain oligonucleotides, and their mode of replication in solution. It also presents preliminary results from this laboratory on the prebiotic synthesis of thymidine oligodeoxynucleotides. A discussion, based on the physicochemical properties of RNA and DNA oligomers, relevant to the molecular evolution of these compounds leads to the tentative hypothesis that oligodeoxyribonucleotides of about 12 units may have been of sufficient length to initiate a self replicating coding system. Two models are suggested to account for the synthesis of high molecular weight oligomers using short chain templates and primers.

Oro, J.↗

Comparison of vibration dissociation coupling and radiative heat transfer models for AOTV/AFE flowfields

A series of detailed studies comparing various vibration dissociation coupling models, reaction systems and rates, and radiative heating models has been conducted for the nonequilibrium stagnation region of an AFE/AOTV vehicle. Atomic and molecular nonequilibrium radiation correction factors have been developed and applied to various absorption coefficient step models, and a modified vibration dissociation coupling model has been shown to yield good vibration/electronic temperature and concentration profiles. While results indicate sensitivity to the choice of vibration dissociation coupling model and to the nitrogen electron impact ionization rate, by proper combinations accurate flowfield and radiative heating results can be obtained. These results indicate that nonequilibrium effects significantly affect the flowfield and the radiative heat transfer. However, additional work is needed in ionization chemistry and absorption coefficient modeling.

Carlson, Leland A.↗

Analysis of stellar occultation data for planetary atmospheres. I - Model fitting, with application to Pluto

Consideration is given to an analytic model for a stellar-occultation light curve developed for a small, spherically symmetric planetary atmosphere that includes thermal and molecular weight gradients in a region that overlies an extinction layer. The model incorporates two equivalent sets of parameters. One set specifies the occultation light curve in terms of signal levels, times, and time intervals. The other set specifies physical parameters of the planetary atmosphere. Equations are given for the transforming between the sets of parameters, including their errors and correlation coefficients. Detailed numerical calculations are presented for a benchmark case. The results obtained are consistent with the isothermal prediction of the 'methane-thermostat' model of Pluto's atmosphere.

Elliot, J. L.↗

Hybrid MD-Nernst Planck Model of Alpha-hemolysin Conductance Properties

Motivated by experiments in which an applied electric field translocates polynucleotides through an alpha-hemolysin protein channel causing ionic current transient blockade, a hybrid simulation model is proposed to predict the conductance properties of the open channel. Time scales corresponding to ion permeation processes are reached using the Poisson-Nemst-Planck (PNP) electro-diffusion model in which both solvent and local ion concentrations are represented as a continuum. The diffusion coefficients of the ions (K(+) and Cl(-)) input in the PNP model are, however, calculated from all-atom molecular dynamics (MD). In the MD simulations, a reduced representation of the channel is used. The channel is solvated in a 1 M KCI solution, and an external electric field is applied. The pore specific diffusion coefficients for both ionic species are reduced 5-7 times in comparison to bulk values. Significant statistical variations (17-45%) of the pore-ions diffusivities are observed. Within the statistics, the ionic diffusivities remain invariable for a range of external applied voltages between 30 and 240mV. In the 2D-PNP calculations, the pore stem is approximated by a smooth cylinder of radius approx. 9A with two constriction blocks where the radius is reduced to approx. 6A. The electrostatic potential includes the contribution from the atomistic charges. The MD-PNP model shows that the atomic charges are responsible for the rectifying behaviour and for the slight anion selectivity of the a-hemolysin pore. Independent of the hierarchy between the anion and cation diffusivities, the anionic contribution to the total ionic current will dominate. The predictions of the MD-PNP model are in good agreement with experimental data and give confidence in the present approach of bridging time scales by combining a microscopic and macroscopic model.

Cozmuta, Ioana↗

Protostellar rotation - Turbulence and heating of molecular clouds

The formation of rapidly rotating protostellar objects in turbulent and clumpy molecular clouds is analyzed. It is shown that the early dissipation of the protostellar rotational energy via a rotationally driven wind can keep their parent molecular clouds at the observed temperatures and in the observed turbulent state. The model requires a low space density of protostellar shells in order to provide the energy requirements to stabilize molecular clouds against gravitational collapse in regions of star formation. The dependence of this mechanism on the star formation rate suggests that the star formation is self-regulated.

Franco, J.↗

Probing the Effects of External Irradiation on Low-Mass Protostars Through Unbiased Line Surveys

The envelopes of molecular gas around embedded low-mass protostars show different chemistries, which can be used to trace their formation history and physical conditions. The excitation conditions of some molecular species can also be used to trace these physical conditions, making it possible to constrain for instance sources of heating and excitation. Aims. We study the range of influence of an intermediate-mass Herbig Be protostar. We also study the effect of feedback from the environment on the chemical and physical properties of embedded protostars. Methods. We followed up on an earlier line survey of the Class 0I source R CrA IRS7B in the 0.8 mm window with an unbiased line survey of the same source in the 1.3 mm window using the Atacama Pathfinder Experiment (APEX) telescope. We also studied the excitation of the key species H2CO, CH3OH, and c-C3H2 in a complete sample of the 18 embedded protostars in the Corona Australis star-forming region. Radiative transfer models were employed to establish abundances of the molecular species. Results. We detect line emission from 20 molecular species (32 including isotopologues) in the two surveys. The most complex species detected are CH3OH, CH3CCH, CH3CHO, and CH3CN (the latter two are only tentatively detected). CH3CN and several other complex organic molecules are significantly under-abundant in comparison with what is found towards hot corino protostars. The H2CO rotational temperatures of the sources in the region decrease with the distance to the Herbig Be star R CrA, whereas the c-C3H2 temperatures remain constant across the star-forming region.Conclusions. The high H2CO temperatures observed towards objects close to R CrA suggest that this star has a sphere of influence of several 10 000 AU in which it increases the temperature of the molecular gas to 3050 K through irradiation. The chemistry in the IRS7B envelope differs significantly from many other embedded protostars, which could be an effect of the external irradiation from R CrA.

ISM: individual objects↗

Jupiter

The physical structure of Jupiter is discussed on the basis of data obtained by Pioneers 10 and 11. It is argued that the elemental composition of Jupiter is similar to that of the sun, and it is shown that this argument is supported by measurements of the planet's density and H/He ratio. Jupiter's shape and gravitational field are described, and a model of the planet is proposed in which there are a small iron-silicate core at the center, a very thick liquid-hydrogen stratum divided into metallic (inner) and molecular (outer) layers, and a gaseous atmosphere. According to this model, the excess heat radiated by Jupiter is simply a remnant of the heat generated when the planet coalesced from the solar nebula. The appearance of the planetary disk is described together with the Jovian magnetic field, and the Great Red Spot is shown to be a cyclonic disturbance similar to a hurricane. Effects of the Galilean satellites on the magnetic field are considered.

Wolfe, J. H.↗

The RNA World and its origins

The theory of the "RNA World" states that the first molecular systems to display the properties of self-replication and evolution were RNA molecules. The origin of life not only depended crucially upon this event, but RNA molecules can even be viewed as the first "living" things. In recent years this theory has gained ascendancy over competing ideas and is now largely accepted by biologists as the most satisfactory explanation for the origin of life. The reasons for this development will be reviewed and the problem of the origin of the first RNA molecules will be discussed.

RNA/analysis/genetics/physiology↗

Treatment of atomic and molecular line blanketing by opacity sampling

An opacity sampling (OS) technique for treating the radiative opacity of large numbers of atomic and molecular lines in cool stellar atmospheres is presented. Tests were conducted and results show that the structure of atmospheric models is accurately fixed by the use of 1000 frequency points, and 500 frequency points is often adequate. The effects of atomic and molecular lines are separately studied. A test model computed by using the OS method agrees very well with a model having identical atmospheric parameters computed by the giant line (opacity distribution function) method.

Johnson, H. R.↗