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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRS1975

AESC multinodal free molecular contamination transport model

The film formation effects are examined of self-induced clouds and condensed films of volatile condensible materials (VCMs) which outgas from such sources as paints, coatings, adhesives, and other nonmetallic surfaces of satellites. A semi-empirical theory for the multiple scattering of free neutral molecules from dielectric surfaces which includes the effects of condensation and evaporation is defined and a mathematical model of the process is developed. The formation rate of thin surface films is considered to be the net accumulation of two simultaneous molecular processes; emission (evaporation) and adsorption (condensation). The net formation rate is considered to be dependent upon the temperature of the surface nodes, the mass and temperatures of the gas molecules, and the total pressure of the incident molecular flux. Apparatus and procedures for measuring these parameters are presented.

Zeiner, E. A.↗
NASA NTRS1974

Model calculations for diffuse molecular clouds

A steady state isobaric cloud model is developed. The pressure, thermal, electrical, and chemical balance equations are solved simultaneously with a simple one dimensional approximation to the equation of radiative transfer appropriate to diffuse clouds. Cooling is mainly by CII fine structure transitions, and a variety of heating mechanisms are considered. Particular attention is given to the abundance variation of H2. Inhomogeneous density distributions are obtained because of the attenuation of the interstellar UV field and the conversion from atomic to molecular hyrodgen. The effects of changing the model parameters are described and the applicability of the model to OAO-3 observations is discussed. Good qualitative agreement with the fractional H2 abundance determinations has been obtained. The observed kinetic temperatures near 80 K can also be achieved by grain photoelectron heating. The problem of the electron density is solved taking special account of the various hydrogen ions as well as heavier ones.

Glassgold, A. E.↗
NASA NTRS1978

H2 cooling, dissociation, and infrared emission in shocked molecular clouds

Models are presented of interstellar shocks in molecular clouds over ranges of ambient molecular density from 1000 to 10 million per cu cm and shock velocity from 6 to 14 km/s. Estimates of H2-H2 collisional-excitation rates are used to derive the H2 radiative cooling rates from vibrational-rotational quadrupole transitions as a function of n(H2) and temperature. The emissivities integrated through the shock of the strongest infrared lines in the v = 1-0, 2-0, and 2-1 bands of H2. The effectiveness of H2 dissociative cooling is considered for the highest-velocity shocks. The H2 line intensities from such shocks are compared with those produced by the 'competitive' mechanism of UV pumping for two likely driving mechanisms of shocks - wind-driven shells and expanding H II regions.

Shull, J. M.↗
NASA NTRS1983

Molecular contamination math model support

The operation and features of a preprocessor for the Shuttle/Payload Contamination Evaluation Program Version 2) are described. A preliminary preprocessor for SPACE 2 is developed. Further refinements and enhancements of the preprocessor to insure complete user friendly operation, are recommended.

Wells, R.↗
NASA NTRS1990

Energetics of molecular-beam epitaxy models

The removal energies of constituent atoms from various unreconstructed semiconductor surfaces are calculated using a Green function method. An efficient difference-equation approach within the second-neighbor tight-binding model is employed. For a compound AB, binding energies for the A and B atoms on the (111), (-1 -1 -1), (100), and (110) surfaces are calculated. Analyses are made of the energy to remove an atom from the nearly full surface and from the nearly empty surface. Results are presented for Si, GaAs, CdTe, and HgTe; and the surface sublimation energies are found to depend on surface coverage and do not display a simple linear relationship to the number of bonds broken, as is often assumed in modeling growth by MBE.

Krishnamurthy, Srinivasan↗
NASA NTRS2007

Modeling Carbon and Hydrocarbon Molecular Structures in EZTB

A software module that models the electronic and mechanical aspects of hydrocarbon molecules and carbon molecular structures on the basis of first principles has been written for incorporation into, and execution within, the Easy (Modular) Tight-Binding (EZTB) software infrastructure, which is summarized briefly in the immediately preceding article. Of particular interest, this module can model carbon crystals and nanotubes characterized by various coordinates and containing defects, without need to adjust parameters of the physical model. The module has been used to study the changes in electronic properties of carbon nanotubes, caused by bending of the nanotubes, for potential utility as the basis of a nonvolatile, electriccharge- free memory devices. For example, in one application of the module, it was found that an initially 50-nmlong carbon, (10,10)-chirality nanotube, which is a metallic conductor when straight, becomes a semiconductor with an energy gap of .3 meV when bent to a lateral displacement of 4 nm at the middle.

Lee, Seungwon↗
NASA NTRS1974

Model calculations for diffuse molecular clouds

A local steady-state isobaric model of the interstellar clouds is developed and applied to the OAO-3 observations. The model allows for cooling by C II fine-structure transitions and for inhomogeneities resulting from attenuations in the external radiations which heat the cloud constituents. Factors affecting the thermal properties of the clouds are emphasized; these include H and H2 balance, interstellar grain heating, electron density, and calcium equilibrium. The thermodynamic consequences of the attenuation of the ultraviolet interstellar radiation field are studied. The effect of varying the most important parameters and their allowed ranges is considered. Results indicate that the model is capable of reproducing the H2 fractional abundances and kinetic temperatures observed by OAO-3.

Glassgold, A. E.↗
NASA NTRS2016

A DSMC Surface Chemistry Model for Carbon-Based Ablators

A detailed molecular surface chemistry model for the DSMC (Direct Simulation Monte Carlo) method is proposed and implemented into the SPARTA (Stochastic PArallel Rarefied-gas Time-accurate Analyzer) DSMC solver. Molchanova et al. constructed a molecular model for surface recombination in DSMC that includes different surface processes (adsorption, desoprtion, Eley-Rideal and Langmuir-Hinshelwood). All surface processes can be divided into two groups: surface mechanisms, which involve only the particle adsorbed by the surface (desorption and Langmuir-Hinshelwood), and impact mechanisms, which also involve gas-phase particles (adsorption, Eley-Rideal). Using a similar approach, the 14-reaction kinetic model of oxygen-carbon interaction suggested by Zhlukhtov and Abe, as well as more recent models by Alba et al., Poovathinghal et al., and a new model developed in the scope of this work, are implemented in SPARTA. The computational results for the different oxidation models are compared with experimental results from Murray et al. (oxidation of a vitreous carbon surface due to a hyperthermal beam of O and O2), with a particular focus on fluxes, angular and Time-Of-Flight distributions of scattered particles.

oxidation↗
NASA NTRS2006

Modeling Ellipsometry Measurements of Molecular Thin-Film Contamination on Genesis Array Samples

The discovery of a molecular thin-film contamination on Genesis flown array samples changed the course of preliminary assessment strategies. Analytical techniques developed to measure solar wind elemental abundances must now compensate for a thin-film contamination. Currently, this is done either by experimental cleaning before analyses or by depth-profiling techniques that bypass the surface contamination. Inside Johnson Space Center s Genesis dedicated ISO Class 4 (Class 10) cleanroom laboratory, the selection of collector array fragments allocated for solar wind analyses are based on the documentation of overall surface quality, visible surface particle contamination greater than 1 m, and the amount of thin film contamination measured by spectroscopic ellipsometry. Documenting the exact thickness, surface topography, and chemical composition of these contaminates is also critical for developing accurate cleaning methods. However, the first step in characterization of the molecular film is to develop accurate ellipsometry models that will determine an accurate thickness measurement of the contamination film.

Calaway, Michael J.↗
NASA NTRS1992

A source model for the L134N molecular cloud

The dark molecular cloud L134N is observed at millimeter wavelengths in the CS (J = 3-2), OCS (J = 7-6), and HDO (1 sub 11-1 sub 10) transitions. The CS (J = 3-2) transition was observed at four positions within the cloud, while the other two transitions were observed at one position each. Fractional abundances in the LTE approximation are calculated for each emission line detected. L134N appears to have a high-density core characterized by NH3, C3H2, and H(C-13)O(+) emission maps. A lower density envelope characterized by C(0-18), CS (J = 2-1), and SO emission surrounds the core. There appears to be a gas-phase oxygen abundance gradient in L134N with atomic oxygen depleted in the high-density core. Observed molecular distributions within L134N can be explained by a model in which chemical and physical processes in icy-dust-grain mantles influence the gas-phase molecular abundances.

Swade, Daryl A.↗
NASA NTRS2006

Isotope Effects in Collisional VT Relaxation of Molecular Hydrogen

A simple exponential-potential model of molecular collisions leads to a two-parameter analytic expression for rates of collisionally induced vibrational-translation (VT) energy exchange that has been shown to be accurate over variations of orders of magnitude as a function of temperature in a variety of systems. This includes excellent agreement with reported experimental and theoretical results for the fundamental self-relaxation rate of molecular hydrogen H2(v = 1) + H2 yields H2(v = 0) + H2. The analytic rate successfully follows the five-orders-of-magnitude change in experimental values for the temperature range 50-2000 K. This approach is now applied to isotope effects in the vibrational relaxation rates of excited HD and D2 in collision with H2: HD(v = 1)+H2 yields HD(v = 0)+H2 and D2(v = 1)+H2 yields D2(v = 0)+H2. The simplicity of the analytic expression for the thermal rate lends itself to convenient application in modeling the evolving vibrational populations of molecular hydrogen in shocked astrophysical environments.

Bieniek, R. J.↗
NASA NTRS1985

Spectral identification/elimination of molecular species in spacecraft glow

Computer models of molecular electronic and vibrational emission intensities were developed. Known radiative emission rates (Einstein coefficients) permit the determination of relative excited state densities from spectral intensities. These codes were applied to the published spectra of glow above shuttle surface and to the Spacelab 1 results of Torr and Torr. The theoretical high-resolution spectra were convolved with the appropriate instrumental slit functions to allow accurate comparison with data. The published spacelab spectrum is complex but N2+ Meinel emission can be clearly identified in the ram spectrum. M2 First Positive emission does not correlate well with observed features, nor does the CN Red System. Spectral overlay comparisons are presented. The spectrum of glow above shuttle surfaces, in contrast to the ISO data, is not highly structured. Diatomic molecular emission was matched to the observed spectral shape. Source excitation mechanisms such as (oxygen atom)-(surface species) reaction product chemiluminescence, surface recombination, or resonance fluorescent re-emission will be discussed for each tentative assignment. These assignments are the necessary first analytical step toward mechanism identification. Different glow mechanisms will occur above surfaces under different orbital conditions.

Green, B. D.↗
NASA NTRS2026

Gateway Element and Payload Materials Outgassing Analyses: HALO, HERMES, and ERSA

Gateway was intended to be humanity’s first space station around the Moon, but its development has been paused as the National Aeronautics and Space Administration (NASA) shifts focus to achieving the United States’ National Space Policy goals. Instead of an orbiting lunar outpost, NASA will now pursue the development of a lunar surface base to support a sustained human presence on the Moon. Before the program’s pause, Gateway’s Induced Environments team worked to ensure payloads and elements (i.e., modules) complied with induced environment requirements. Methods developed and insights gained from this work will have applicability to NASA’s Moon Base and the potential repurposing of Gateway elements and payloads, as well as to induced environments modeling for future space stations. The Gateway program’s induced environment included molecular contamination, electric thruster plume sputter and redeposition, and lunar dust transfer from the Human Landing System (HLS). Primary sources of external molecular contamination included materials outgassing, chemical thruster plume contamination, and vacuum venting. The focus of this paper will be on element- and payload-level materials outgassing analyses performed for Gateway Configuration 1, extending the previously-developed framework for Gateway system-level external molecular contamination modeling. Gateway Configuration 1 consisted of the Power and Propulsion Element (PPE) and the Habitation and Logistics Outpost (HALO). It also included payloads like the European Radiation Sensor Array (ERSA) attached to PPE and the Heliophysics Environmental and Radiation Measurement Experiment Suite (HERMES) attached to HALO. The element- and payload-level analyses to be introduced in this paper for HALO, HERMES, and ERSA enabled high-fidelity descriptions of Gateway’s external molecular contamination environment. Approaches to geometric modeling, meshing, outgassing rate assignment, molecular transport modeling, and analysis methodology will be presented. Element and payload contaminant deposition onto sensitive Gateway receiver surfaces will be summarized and results compared to induced environment requirements. While these results incorporate refinements made over the course of the program, they were not intended to be final. Therefore, modeling assumptions and inputs, potential improvements, and lessons-learned will be documented to inform future work on Moon Base, repurposed elements and payloads, and other space stations.

Gateway↗
NASA NTRS1980

Laboratory and modeling studies of chemistry in dense molecular clouds

A chemical evolutionary model with a large number of species and a large chemical library is used to examine the principal chemical processes in interstellar clouds. Simple chemical equilibrium arguments show the potential for synthesis of very complex organic species by ion-molecule radiative association reactions.

Huntress, W. T., Jr.↗
NASA NTRS1988

A molecular dynamics study of chloride binding by the cryptand SC24

The capture of chloride from water by the tetraprotonated form of the spherical macrotricyclic molecule SC24 was studied using molecular dynamics simulation methods. This model ionophore represents a broad class of molecules which remove ions from water. Two binding sites for the chloride were found, one inside and one outside the ligand. These sites are separated by a potential energy barrier of approximately 20 kcal mol-1. The major contribution to this barrier comes from dehydration of the chloride. The large, unfavorable dehydration effect is compensated for by an increase in electrostatic attraction between the oppositely charged chloride and cryptand, and by energetically favorable rearrangements of water structure. Additional assistance in crossing the barrier and completing the dehydration of the ion is provided by the shift of three positively charged hydrogen atoms of the cryptand towards the chloride. This structural rigidity is partially responsible for its selectivity.

NASA Discipline Exobiology↗
NASA NTRS1994

Modeling radiative transfer in molecular clouds. 1: HCO(+) in the star-forming region W49A North

A new general multilevel, non-Local Thermodynamic Equilibrium (LTE) radiative transfer code, valid for any velocity field, is applied to HCO(+) observations of W49A North. Three classes of collapse models are considered: free-fall collapse (v proportional to 1/sq. root of r), rho proportional to r(exp -3/2) throughout the molecular cloud, successfully reproduces the features of the observations and gives the best fit to the J = 1-0 and J = 3-2 profiles both toward the prominent H II component G of W49A North and off the center. In addition to a slow radial fall-off of density, the theoretical modeling implies the following for the molecular cloud: the large line widths result from motions occurring within the inner 1 pc, and there are probably one or more fragments with peculiar velocities within this same region.

Dickel, Helene R.↗
NASA NTRS1980

Clumpy molecular clouds - A dynamic model self-consistently regulated by T Tauri star formation

A model is proposed which can account for the longevity, energetics, and dynamical structure of dark molecular clouds. Recent observations of a high space density of T Tauri stars in some dark clouds provide the basis for the assertion that high-velocity winds from these low mass pre-main-sequence stars provide a continuous dynamic input into molecular clouds. It is postulated that as clumps are driven above the Jeans mass, both by coalescence and the enhancement of ram pressure through continuing acceleration by protostellar winds, collapse is followed by the formation of low-mass stars that generate additional protostellar winds. Finally, it is found that star formation occurs on a relatively slow time scale, comparable to the cloud lifetime

Norman, C.↗
NASA NTRS2002

Modeling of Switching and Hysteresis in Molecular Transport

The conventional way of modeling current transport in two and three terminal molecular devices could be inadequate for certain cases involving switching and hysteresis. Here we present an alternate approach. Contrary to the regular way where applied bias directly modulates the conducting energy levels of the molecule, our method introduces a nonlinear potential energy surface varying with the applied bias as a control parameter. A time-dynamics is also introduced properly accounting for switching and hysteresis behavior. Although the model is phenomenological at this stage, we believe any detailed model would contain similar descriptions at its core.

Samanta, Manoj P.↗