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Molecular modeling of polymer composite interactions with analytes in electronic nose sensors for environmental monitoring in International Space StationWe report a molecular modeling study to investigate the polymer-carbon black (CB) composite-analyte interactions in resistive sensors. These sensors comprise the JPL Electronic Nose (ENose) sensing array developed for monitoring breathing air in human habitats. The polymer in the composite is modeled based on its stereisomerism and sequence isomerism, while the CB is modeled as uncharged naphthalene rings (with no hydrogens). The Dreiding 2.21 force field is used for the polymer and solvent molecules and graphite parameters are assigned to the carbon black atoms. A combination of molecular mechanics (MM) and molecular dynamics (NPT-MD and NVT-MD) techniques are used to obtain the equilibrium composite structure by inserting naphthalene rings in the polymer matrix. Polymers considered for this work include poly(4- vinylphenol), polyethylene oxide, and ethyl cellulose. Analytes studied are representative of both inorganic (ammonia) and organic (methanol, toluene, hydrazine) compounds. The results are analyzed for the composite microstructure by calculating the radial distribution profiles as well as for the sensor response by predicting the interaction energies of the analytes with the composites.
Document ID
20060029868
Acquisition Source
Jet Propulsion Laboratory
Document Type
Conference Paper
External Source(s)
Authors
Shevade, A. V.
Ryan, M. A.
Homer, M. L.
Manfreda, A. M.
Zhou, H.
Manatt, K.
Date Acquired
August 23, 2013
Publication Date
July 7, 2002
Distribution Limits
Public
Copyright
Other
Keywords
electronic noise environmental monitoring polymer composite molecular modeling

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