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Molecular modeling of polymer composite interactions with analytes in electronic nose sensors for environmental monitoring in International Space Station

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dc.contributor.author Shevade, A. V. en_US
dc.contributor.author Ryan, M. A. en_US
dc.contributor.author Homer, M. L. en_US
dc.contributor.author Manfreda, A. M. en_US
dc.contributor.author Zhou, H. en_US
dc.contributor.author Manatt, K. en_US
dc.date.accessioned 2004-09-17T07:06:23Z
dc.date.available 2004-09-17T07:06:23Z
dc.date.issued 2002-07-07 en_US
dc.identifier.citation 9th International Meeting on Chemical Sensors en_US
dc.identifier.citation Boston, MA, USA en_US
dc.identifier.clearanceno 02-1771 en_US
dc.identifier.uri http://hdl.handle.net/2014/9651
dc.description.abstract We 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. en_US
dc.format.extent 4031269 bytes
dc.format.mimetype application/pdf
dc.language.iso en_US
dc.subject.other electronic noise environmental monitoring polymer composite molecular modeling en_US
dc.title Molecular modeling of polymer composite interactions with analytes in electronic nose sensors for environmental monitoring in International Space Station en_US


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