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Results for “MOLECULAR INTERACTION”

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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

Molecular modeling of interactions in electronic nose sensors for environmental monitoring

We report a study aimed at understanding analyte interactions with sensors made from polymer-carbon black composite films. The sensors are used in an Electronic Nose (ENose) which is used for monitoring the breathing air quality in human habitats. The model mimics the experimental conditions of the composite film deposition and formation and was developed using molecular modeling and simulation tools. The Dreiding 2.21 Force Field was used for the polymer and analyte molecules while graphite parameters were assigned to the carbon black atoms. The polymer considered for this work is methyl vinyl ether / maleic acid copolymer. The target analytes include both inorganic (NH3) and organic (methanol) types of compound. Results indicate different composite-analyte interaction behavior.

electronic noise polymer-carbon composite molecula↗
NASA NTRS1991

An engineering assessment of gas/surface interactions in free-molecular aerodynamics

Data available on the gas/surface interaction (GSI) phenomenon, particularly in the rarefied to near-free-molecular flow regime are collected, categorized, and analyzed with a purpose of developing a GSI model that could be used as a guide to spacecraft designers. The study shows that there are not enough useful data for building a high-confidence GSI model. However, sufficient results are obtained to suggest that continued reliance on the diffuse GSI model is inappropriate, particularly in the near-free-molecular regime.

Knox, E. C.↗
NASA NTRS1986

Submillimetre molecular line observations of M17: The interaction of an ionisation front and molecular clouds

An area of about 9 by 10 arc minutes in the M17 molecular cloud has been mapped in the J=3-2 transition of CO. The strongest CO emission is observed to come from the two bars to the north and southwest, which lie just outside the area of ionized gas seen in the radio continuum studies. We are viewing the boundary between the ionized and molecular gas almost edge on. The most intense CO emission is from the area around the dense molecular cloud core M17SW in the southwest bar. To the east of M17SW there are signs of recent or continuing star formation including H2O masers and an ultra-compact HII region. The CO J=3-2 spectra observed are complex with considerable variation in line shapes occuring over distances of less than one arc minute. We interpret the velocity structure of this region as arising from an ensemble of molecular cloud fragments in addition to extended emission. We have identified several cloud components at different velocities within both the northern and southwest bars of CO emission. A simple kinematic model of the cloud components in the southwest bar in which they are considered to be clumps of post-shock gas lying close to the edge of the expanding HII region, with the shock being driven by Kleinmann's star, gives a velocity of approx. 10.8 km s(-1) for the expansion velocity of the HII region, which is currently at a distance of approx. 2.4 pc from Kleinmann's star. The resulting shock is thought to be preceding the ionisation front and appears to have led to the fragmentation of the original cloud.

Rainey, R.↗
NASA NTRS1986

Observational constraints on the interaction of giant molecular clouds with the solar system

The properties of the molecular cloud distribution are summarized, with special emphasis on the solar neighborhood. It is shown that the mass density within molecular clouds is sufficiently low that passing or grazing encounters cannot be significant in the perturbation of cometary orbits at 40,000 AU. The mean time for the sun between penetrating encounters of GMCs is about 1.5 Gyr with a typical duration of 1 Myr. The long time interval between encounters rules out a link between short-term periodicities in the geologic record and molecular cloud passages.

Scoville, N. Z.↗
NASA NTRS2002

X-ray Observations of the Supernova Remnants G349.7+0.2 and CTA 1

This compact, high luminosity SNR is known to be interacting with a molecular cloud, based on the observation of OH masers. The maser lines provide velocity measurements which place the remnant at a distance of 22 kpc. The analysis of our ASCA data is now complete. We find that the X-ray emission from this remnant is dominated by material of solar abundances, consistent with the picture of a molecular cloud interaction. At the very large distance indicated by the masers, the observed flux makes G349.7+0.2 one of the most luminous SNRs in our galaxy. We show that the X-ray emitting plasma is not in ionization equilibrium, and that while the remnant has swept up large amounts of material, it is actually relatively young, holding some promise for identification of stellar ejecta in future high resolution studies. A paper detailing our analysis and results has been completed and is in the final stages of circulation amongst co-authors prior to submission to ApJ.

Slane, Patrick O.↗
NASA NTRS1984

Radical and ion molecule mechanisms in the polymerization of hydrocarbons and chlorosilanes in RF plasmas at low pressures ( 1.0 torr)

The ion-molecule and the radical-molecule mechanisms are responsible for the dissociation of hydrocarbons, and chlorosilane monomers and the formation of polymerized species, respectively, in the plasma state of a RF discharge. In the plasma, of a mixture of monomer with Ar, the rate determining step for both dissociation and polymerization is governed by an ion-molecular type interaction. Additions of H2 or NH3 to the monomer Ar(+) mixture transforms the rate determining step from an ion-molecular interaction to a radical-molecule type interaction for both monomer dissociation and polymerization processes.

Avni, R.↗
NASA NTRS1984

Radical molecule and ion-molecule mechanisms in the polymerization of hydrocarbons and chlorosilanes in R.F. plasmas at low pressures (below 1.0 Torr)

The ion-molecule and the radical-molecule mechanisms are responsible for the dissociation of hydrocarbons, and chlorosilane monomers and the formation of polymerized species, respectively, in the plasma state of a RF discharge. In the plasma, of a mixture of monomer with Ar, the rate determining step for both dissociation and polymerization is governed by an ion-molecular type interaction. Additions of H2 or NH3 to the monomer Ar(+) mixture transforms the rate determining step from an ion-molecular interaction to a radical-molecule type interaction for both monomer dissociation and polymerization processes.

Avni, R.↗
NASA NTRS2001

Molecular Dynamic Simulations of Interaction of an AFM Probe with the Surface of an SCN Sample

Molecular dynamic (MD) simulations is conducted in order to estimate forces of probe-substrate interaction in the Atomic Force Microscope (AFM). First a review of available molecular dynamic techniques is given. Implementation of MD simulation is based on an object-oriented code developed at the University of Delft. Modeling of the sample material - succinonitrile (SCN) - is based on the Lennard-Jones potentials. For the polystyrene probe an atomic interaction potential is used. Due to object-oriented structure of the code modification of an atomic interaction potential is straight forward. Calculation of melting temperature is used for validation of the code and of the interaction potentials. Various fitting parameters of the probe-substrate interaction potentials are considered, as potentials fitted to certain properties and temperature ranges may not be reliable for the others. This research provides theoretical foundation for an interpretation of actual measurements of an interaction forces using AFM.

Bune, Adris↗
NASA NTRS2015

Testing the Two-Layer Model for Correcting Clear Sky Reflectance near Clouds

A two-layer model (2LM) was developed in our earlier studies to estimate the clear sky reflectance enhancement due to cloud-molecular radiative interaction at MODIS at 0.47 micrometers. Recently, we extended the model to include cloud-surface and cloud-aerosol radiative interactions. We use the LES/SHDOM simulated 3D true radiation fields to test the 2LM for reflectance enhancement at 0.47 micrometers. We find: The simple model captures the viewing angle dependence of the reflectance enhancement near cloud, suggesting the physics of this model is correct; the cloud-molecular interaction alone accounts for 70 percent of the enhancement; the cloud-surface interaction accounts for 16 percent of the enhancement; the cloud-aerosol interaction accounts for an additional 13 percent of the enhancement. We conclude that the 2LM is simple to apply and unbiased.

MODIS↗
NASA NTRS1982

Ab initio calculation of the X 1 Sigma + state of CsH

Stevens et al. (1981) considered CsH as a two electron problem, but simulated the Cs core electrons by an empirical pseudopotential following the work by Bardsley (1970). These potentials, since they are derived empirically, include the relativistic effects and the atomic core-valence interactions. However, molecular core-core interactions are not accounted for. Stevens et al. obtained an R(e) value which is too small. This result was attributed to uncorrected core (proton)-core interactions in the molecule. The present investigation is concerned with a resolution of the discrepancies between the results of earlier studies. The X 1 Sigma + ground state of CsH is recalculated. The calculation employs a nine valence electron relativistic effective core potential (RECP) for Cs. The bonding in CsH is found to involve a Cs(6s)-H(1s) bond but with a significant ionic (Cs+H-) component.

Laskowski, B. C.↗
NASA NTRS1982

The display of molecular models with the Ames Interactive Modeling System (AIMS)

A visualization of molecular models can lead to a clearer understanding of the models. Sophisticated graphics devices supported by minicomputers make it possible for the chemist to interact with the display of a very large model, altering its structure. In addition to user interaction, the need arises also for other ways of displaying information. These include the production of viewgraphs, film presentation, as well as publication quality prints of various models. To satisfy these needs, the display capability of the Ames Interactive Modeling System (AIMS) has been enhanced to provide a wide range of graphics and plotting capabilities. Attention is given to an overview of the AIMS system, graphics hardware used by the AIMS display subsystem, a comparison of graphics hardware, the representation of molecular models, graphics software used by the AIMS display subsystem, the display of a model obtained from data stored in molecule data base, a graphics feature for obtaining single frame permanent copy displays, and a feature for producing multiple frame displays.

Egan, J. T.↗