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Molecular modeling of polymer composite-analyte interactions in electronic nose sensorsWe 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 stereoisomerism 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, 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 and organic 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. c2003 Elsevier Science B.V. All rights reserved.
Document ID
Document Type
Reprint (Version printed in journal)
Shevade, A. V.
(Jet Propulsion Lab., California Inst. of Tech. Pasadena CA United States)
Ryan, M. A.
Homer, M. L.
Manfreda, A. M.
Zhou, H.
Manatt, K. S.
Date Acquired
August 21, 2013
Publication Date
August 1, 2003
Publication Information
Publication: Sensors and actuators. B, Chemical
Volume: 93
Issue: 1-3
ISSN: 0925-4005
Subject Category
Life Sciences (General)
Distribution Limits
NASA Discipline Life Sciences Technologies
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